seq
stringlengths 9
7.18k
| smiles
stringlengths 1
1.98k
| affinity_uM
float32 0
1M
| neg_log10_affinity_M
float32 0
15
| smiles_can
stringlengths 1
2.02k
| affinity
float32 -4.17
5.45
|
|---|---|---|---|---|---|
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
N#CC1=C(N=C2[C@@H]1C(=O)NC(=N2)N)c1ccccc1
| 0.71 | 6.148742 |
N#CC1=C(c2ccccc2)N=C2N=C(N)NC(=O)[C@@H]21
| -0.22906 |
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
N#CC1=C(N=C2[C@H]1C(=O)NC(=N2)N)c1ccccc1
| 0.71 | 6.148742 |
N#CC1=C(c2ccccc2)N=C2N=C(N)NC(=O)[C@H]21
| -0.22906 |
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
COc1ccc(cc1)C1=C(C#N)[C@H]2C(=N1)N=C(NC2=O)N
| 0.36 | 6.443697 |
COc1ccc(C2=C(C#N)[C@@H]3C(=O)NC(N)=NC3=N2)cc1
| -0.03997 |
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
COc1ccc(cc1)C1=C(C#N)[C@@H]2C(=N1)N=C(NC2=O)N
| 0.36 | 6.443697 |
COc1ccc(C2=C(C#N)[C@H]3C(=O)NC(N)=NC3=N2)cc1
| -0.03997 |
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
COc1ccc(cc1)CSC1=NC(=NC(=N)C1)N
| 18 | 4.744728 |
COc1ccc(CSC2=NC(N)=NC(=N)C2)cc1
| -1.129144 |
NNFINLYTVKNPLKCKIVDKINLVRPNSPNEVYHLEINHNGLFKYLEGHTCGIIPYYNRCARLYSISSSNNMENLSVAIKIHKYEQTTNYGYCSGFIKNLKINDDIYLTGAHGYFNLPNDAIQKNTNFIFIATGTGISPYISFLKKLFAYDKNNLYNRNSNYTGYITIYYGVYNEDSILYLNELEYFQKMYPNNINIHYVFSYKQNSDATSFYVQDEIYKRKTEFLNLFNNYKCELYICGKKSIRYKVMDILKSDEKKKKRVHVEVY
|
O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N
| 2.9 | 5.537602 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O
| -0.620849 |
DLTQDEFTQLSQSIAEFHTYQLGNGRCSSLLAQRIHAPPETVWSVVRRFDRPQIYKHFIKSCNVSEDFEMRVGCTRDVNVISGLPANTSRERLDLLDDDRRVTGFSITGGEHRLRNYKSVTTVHRFEKRIWTVVLESYVVDVPEGNSEEDTRLFADTVIRLNLQKLASITEAMN
|
OC(=O)C[C@@H](/C=C/[C@@]1(O)[C@H](C)C=C(CC1(C)C)O)C
| 52 | 4.283997 |
C[C@H](/C=C/[C@@]1(O)[C@H](C)C=C(O)CC1(C)C)CC(=O)O
| -1.424508 |
SDLTQDEFTQLSQSIAEFHTYQLGNGRCSSLLAQRIHAPPETVWSVVRRFDRPQIYKHFIKSCNVSEDFEMRVGCTRDVNVISGLPANTSRERLDLLDDDRRVTGFSITGGEHRLRNYKSVTTVHRFEIWTVVLESYVVDVPEGNSEEDTRLFADTVIRLNLQKLASITEAMN
|
OC(=O)C[C@@H](/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)C
| 52 | 4.283997 |
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)CC(=O)O
| -1.424508 |
TQLSQSIAEFHTYQGRCSSLLAQRIHAPPETVWSVVRRFDRPQIYKHFIKSCNVSEDFEMRVGCTRDVNVISGLPANTSRERLDLLDDDRRVTGFSITHRLRNYKSVTTVHRFERIWTVVLESYVVDVPEGNSEEDTRLFADTVIRLNLQKLASITEAMN
|
OC(=O)C[C@@H](/C=C/[C@@]1(O)C(=C[C@H](CC1(C)C)O)C)C
| 52 | 4.283997 |
CC1=C[C@@H](O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)CC(=O)O
| -1.424508 |
GSHMTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQK
|
O=c1nc(Cc2ccccc2)[nH]c2c1cnn2C1CCCC1
| 0.0021 | 8.677781 |
O=c1nc(Cc2ccccc2)[nH]c2c1cnn2C1CCCC1
| 1.392254 |
GSHMTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQK
|
C[C@@H]1CN(C[C@H]1c1nc(=O)c2c([nH]1)n(nc2)C(C)C)Cc1ccccc1
| 0.066 | 7.180456 |
CC(C)n1ncc2c(=O)nc([C@@H]3CN(Cc4ccccc4)C[C@H]3C)[nH]c21
| 0.43235 |
GRRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPIISRKDITGKLKDPANFQYPAESVLAYKEGHLSPDIVAEQKKLEAADLVIFQFPLQWFGVPAILKGWFERVFIGEFAYTYAAMYDKGPFRSKKAVLSITTGGSGSMYSLQGIHGDMNVILWPIQSGILHFCGFQVLEPQLTYSIGHTPADARIQILEGWKKRLENIWDETPLYFAPSSLFDLNFQAGFLMKKEVQDEEKNKKFGLSVGHHLGKSIPTDNQIKA
|
O=c1oc2cc(C)c(cc2c(c1Cc1cccc2c1cccc2)O)C
| 0.0077 | 8.113509 |
Cc1cc2oc(=O)c(Cc3cccc4ccccc34)c(O)c2cc1C
| 1.030511 |
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
|
CSCC(=N)/N=C/CC[C@@H](C(=O)O)N
| 0.9 | 6.045757 |
CSCC(=N)/N=C/CC[C@H](N)C(=O)O
| -0.295081 |
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
|
CCSCCC(=N)NCCC[C@@H](C(=O)O)N
| 33 | 4.481486 |
CCSCCC(=N)NCCC[C@H](N)C(=O)O
| -1.297902 |
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
|
CCSCC(=N)NCCC[C@@H](C(=O)O)N
| 8.6 | 5.065502 |
CCSCC(=N)NCCC[C@H](N)C(=O)O
| -0.923502 |
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
|
CSCCCC(=N)NCCC[C@@H](C(=O)O)N
| 32 | 4.49485 |
CSCCCC(=N)NCCC[C@H](N)C(=O)O
| -1.289335 |
ENRAQVAARQHNRKIVEQYMHTRGEARLKRHLLFTEDGVGGLWTTDSGQPIAIRGREKLGEHAVWSLQCFPDWVWTDIQIFETQDPNWFWVECRGEGAIVFPGYPRGQYRNHFLHSFRFENGLIKEQREFMNPCEQFRSLGIEVPEVRRDG
|
Brc1ccc(c(c1)C(=O)O)N[C@@H]1CCCNC1
| 8.55 | 5.068034 |
O=C(O)c1cc(Br)ccc1N[C@@H]1CCCNC1
| -0.921879 |
ENRAQVAARQHNRKIVEQYMHTRGEARLKRHLLFTEDGVGGLWTTDSGQPIAIRGREKLGEHAVWSLQCFPDWVWTDIQIFETQDPNWFWVECRGEGAIVFPGYPRGQYRNHFLHSFRFENGLIKEQREFMNPCEQFRSLGIEVPEVRRDG
|
Brc1ccc(c(c1)C(=O)O)N[C@H]1CCCNC1
| 2.63 | 5.580044 |
O=C(O)c1cc(Br)ccc1N[C@H]1CCCNC1
| -0.59364 |
AMGSTNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT
|
C[C@@H](C=O)NC(=O)[C@@H](NC(=O)/C=N/C(=O)CN)CCCCNC(=O)C
| 118 | 3.928118 |
CC(=O)NCCCC[C@H](NC(=O)/C=N/C(=O)CN)C(=O)N[C@@H](C)C=O
| -1.652655 |
AVPFVEDWDLVQTLGEEVQLAVNRVTEEAVAVKIVDMENIKKEICINKMLNHENVVKFYGHRREIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKG
|
O=C(O[C@H](c1nc2c([nH]1)cccc2)C)Nc1ccc(c(c1)Cl)Cl
| 1.89 | 5.723538 |
C[C@H](OC(=O)Nc1ccc(Cl)c(Cl)c1)c1nc2ccccc2[nH]1
| -0.501649 |
AVPFVEDWDLVQTLGEEVQLAVNRVTEEAVAVKIVDNIKKEICINKMLNHENVVKFYGHRREIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKG
|
O=C(Nc1cccc2c1cccc2)NNC(=O)c1ccc(c(c1)N(=O)=O)C(C)(C)C
| 0.218 | 6.661543 |
CC(C)(C)c1ccc(C(=O)NNC(=O)Nc2cccc3ccccc23)cc1[N+](=O)[O-]
| 0.099687 |
HHHHMRVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQ
|
CCc1nc(N)nc(c1C#CCc1cc(OC)c(c(c1)OC)OC)N
| 0.32 | 6.49485 |
CCc1nc(N)nc(N)c1C#CCc1cc(OC)c(OC)c(OC)c1
| -0.007177 |
HHHMRVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIIGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQ
|
COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC
| 24.1 | 4.617983 |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
| -1.210397 |
ETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFWEQGDLERTVLQQQPIPMMDRNKRDELPKLQVGFIDFVCTQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQ
|
CCCc1nn(c2c1[nH]c(nc2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C)C
| 0.025 | 7.60206 |
CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c12
| 0.702632 |
TRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFWEQGDLERTVLQQQPIPMMDRNKRDELPKLQVGFIDFVCTQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQ
|
CC(Cn1c(=O)n(C)c(=O)c2=NCN=c12)C
| 0.0085 | 8.070581 |
CC(C)Cn1c2c(c(=O)n(C)c1=O)=NCN=2
| 1.002991 |
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
|
Fc1cccc(c1)CCNCCN[C@@H]1CNC[C@@H]1Cc1cc(C)cc(n1)N
| 0.0522 | 7.28233 |
Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
| 0.497659 |
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
|
Fc1cccc(c1)CCN/C=C\N[C@H]1CNC[C@H]1Cc1cc(C)cc(n1)N
| 0.0053 | 8.275724 |
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2N/C=C\NCCc2cccc(F)c2)c1
| 1.134504 |
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
|
Fc1cccc(c1)CCNCCN[C@H]1CNC[C@@H]1Cc1cc(C)cc(n1)N
| 0.171 | 6.767004 |
Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
| 0.167295 |
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
|
Fc1cccc(c1)CCNCCN[C@@H]1CNC[C@H]1Cc1cc(C)cc(n1)N
| 13.30445 | 4.876003 |
Cc1cc(N)nc(C[C@@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
| -1.044986 |
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPDPW
|
Fc1cccc(c1)CCNCCN[C@@H]1CNC[C@@H]1Cc1cc(C)cc(n1)N
| 26.4 | 4.578396 |
Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
| -1.235775 |
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPDPW
|
Fc1cccc(c1)CCNCCN[C@H]1CNC[C@H]1Cc1cc(C)cc(n1)N
| 20.15 | 4.695725 |
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
| -1.160558 |
FPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPDPW
|
Fc1cccc(c1)CCNCCN[C@H]1CNC[C@@H]1Cc1cc(C)cc(n1)N
| 34.5 | 4.462181 |
Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
| -1.310278 |
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPDPW
|
Fc1cccc(c1)CCNCCN[C@@H]1CNC[C@H]1Cc1cc(C)cc(n1)N
| 53.084999 | 4.275028 |
Cc1cc(N)nc(C[C@@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
| -1.430258 |
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWK
|
Fc1cccc(c1)CCNCCN[C@@H]1CNC[C@@H]1Cc1cc(C)cc(n1)N
| 1.19 | 5.924453 |
Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
| -0.372847 |
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
|
Fc1cccc(c1)CCNC/C=N/[C@H]1CNC[C@H]1Cc1cc(C)cc(n1)N
| 0.14765 | 6.830767 |
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2/N=C/CNCCc2cccc(F)c2)c1
| 0.208172 |
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIVLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
|
Fc1cccc(c1)CCNCCN[C@H]1CNC[C@H]1Cc1cc(C)cc(n1)N
| 0.09265 | 7.033154 |
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
| 0.337919 |
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIVLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
|
Fc1cccc(c1)CCNCCN[C@@H]1CNC[C@H]1Cc1cc(C)cc(n1)N
| 26.59 | 4.575282 |
Cc1cc(N)nc(C[C@@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
| -1.237772 |
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIVLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEAQPDPWNTHVW
|
Fc1cccc(c1)CCNCCN[C@H]1CNC[C@H]1Cc1cc(C)cc(n1)N
| 1.09265 | 5.961519 |
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
| -0.349084 |
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHS
|
CN(Cc1[nH]c(=O)c2c(n1)c1cc(/C=C/C3CC3)ccc1s2)C
| 0.001 | 9 |
CN(C)Cc1nc2c(sc3ccc(/C=C/C4CC4)cc32)c(=O)[nH]1
| 1.598822 |
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHSL
|
O[C@H]1CCN(C1)Cc1[nH]c(=O)c2c(n1)c1cc(Cl)ccc1s2
| 0.005 | 8.30103 |
O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(Cl)cc12
| 1.150727 |
TQFEERHLKFLQQLGKGGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM
|
O=C1Nc2ccccc2[C@@H]2C3=C([C@@H]1c1ccc(cc1)O)C=NC3=NC=C2
| 0.000667 | 9.175874 |
O=C1Nc2ccccc2[C@H]2C=CN=C3N=CC(=C32)[C@@H]1c1ccc(O)cc1
| 1.711571 |
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHS
|
Clc1ccc(c2c1c1nc[nH]c(=O)c1s2)Cl
| 0.1301 | 6.885723 |
O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
| 0.243403 |
KIEEGKLVIWINGDKGYNGLAEVGKKFEQDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEVTPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLVPNPPKTWEEIPALDKELKVKGKSAIMFNLQEPYFTWPLIAADGGYAFKFENGKYDVKDVGVDNAGAKAGLTFLIDMIKNKNMSADTDYSIAEAAFNKGETAMTINGPWAWSNIDKSKVNYGVTLLPTFKGKPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDQGLEAVNKDKPLGAVALKSFQEQLAKDPRIAATMDNAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDAALKDAQSRITK
|
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
| 125.449997 | 3.901529 |
C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
| -1.6697 |
GSHMEEMIRSLQQRPEPTPEEWDLIHIATEAHRSTNAQGSHWKQRRKFLPDDIGQSPIVSMPDGDKVDLEAFSEFTKIITPAITRVVDFAKKLPMFSELPCEDQIILLKGCCMEIMSLRAAVRYDPESDTLTLSGEMAVKREQLKNGGLGVVSDAIFELGKSLSAFNLDDTEVALLQAVLLMSTDRSGLLCVDKIEKSQEAYLLAFEHYVNHRKHNIPHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED
|
OC(Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)O
| 0.000403 | 9.394336 |
Oc1ccc(Oc2c(I)cc(CC(O)O)cc2I)cc1I
| 1.851622 |
EELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGQVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFE
|
OC(=O)Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O
| 0.00197 | 8.705534 |
O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
| 1.410046 |
MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLG
|
O[C@H]1C=CCCC[C@H]1Cn1c(NCc2ccccc2Cl)nc2c1c(N)cc(c2)C(=O)N
| 5 | 5.30103 |
NC(=O)c1cc(N)c2c(c1)nc(NCc1ccccc1Cl)n2C[C@@H]1CCCC=C[C@@H]1O
| -0.77251 |
ELSGTVTFWDTSNEAEKATYQALAEGFEKEHPKVDVKYVNVPFGEANAKFKNAAGGNSGAPDVMRTEVAWVADFASIGYLAPLDGTPALDDGSDHLPQAAASTRYEGKTYAVPQVIDTLALFYNKELLTKAGVEVPGSVAELKTAAAEITEKTGATGLYLRGDDPYWFLPYLYGEGGDLVDEKNKTVTVDDEAGVRAYRVIKDLVDSKAAITDASDGWNNMQNAFKSGKVAMMVNGPWAIEDVKAGARFKDAGNLGVAPVPAGSAGQGSPQGGWNLSVYAGSKNLDASYAFVKYMSSAKVQQQTTEKLSLLPTRTSVYEVPSVADNEMVKFFKPAVDKAVERPWIAEGNALFEPIRLQMANVLSGETSPDEAAANTGDAYRKLLKDYK
|
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
| 248 | 3.605548 |
C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
| -1.859447 |
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
|
Brc1ccc(cc1)[C@H]1Oc2ccccc2C2=Nc3n([C@H]([C@H]12)c1ccc(cc1)Br)ncn3
| 17.486666 | 4.757293 |
Brc1ccc([C@H]2Oc3ccccc3C3=Nc4ncnn4[C@@H](c4ccc(Br)cc4)[C@@H]32)cc1
| -1.121088 |
QINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTL
|
OC[C@@H](C(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC(C)C)N)Cc1ccccc1)CCC(=O)O)CC1=NC=NC1)Cc1ccc(cc1)O)C)CCC(=O)N)CC(C)C
| 0.003 | 8.522879 |
CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O
| 1.292949 |
QINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTL
|
OC[C@@H](C(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC(C)C)N)Cc1ccccc1)CCC(=O)O)Cc1[nH]cnc1)C)CCC(=O)N)CC(C)C
| 0.25 | 6.60206 |
CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@@H](CC1=c2ccccc2=NC1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O
| 0.061553 |
NQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTLAT
|
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CC(C)C)CC(C)C)CCC(=O)N)NC(=O)[C@H](CC1=CN=C2C1=CC=CC2)NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CCC(=O)O)N)Cc1ccccc1)CCC(=O)O)CC1=NC=NC1
| 0.11 | 6.958607 |
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=C2CC=CC=C12)NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O
| 0.290128 |
GSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQ
|
OC[C@@H](C(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@H](CC1=CN=C2C1=CC=CC2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC(C)C)N)Cc1ccccc1)CCC(=O)O)CC1=NC=NC1)C)CCC(=O)N)CC(C)C
| 0.036 | 7.443697 |
CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CC1=CN=C2CC=CC=C12)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O
| 0.601109 |
ELSGTVTFWDTSNEAEKATYQALAEGFEKEHPKVDVKYVNVPFGEANAKFKNAAGGNSGAPDVMRTEVAWVADFASIGYLAPLDGTPALDDGSDHLPQAAASTRYEGKTYAVPQVIDTLALFYNKELLTKAGVEVPGSVAELKTAAAEITEKTGATGLYLRGDDPYWFLPYLYGEGGDLVDEKNKTVTVDDEAGVRAYRVIKDLVDSKAAITDASDGWNNMQNAFKSGKVAMMVNGPWAIEDVKAGARFKDAGNLGVAPVPAGSAGQGSPQGGWNLSVYAGSKNLDASYAFVKYMSSAKVQQQTTEKLSLLPTRTSVYEVPSVADNEMVKFFKPAVDKAVERPWIAEGNALFEPIRLQMANVLSGETSPDEAAANTGDAYRKLLKDYK
|
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)N[C@H]1C[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O
| 10 | 5 |
C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1N[C@H]1C[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
| -0.965494 |
GTAPKVLFTGVVDARGERAVLALGGSLAGSAAEASHLVTDRIRRTVKFLCALGRGIPILSLDWLHQSRKAGFFLPPDEYVVTDPEQEKNFGFSLQDALSRARERRLLEGYEIYVTPGVQPPPPQMGEIISCCGGTYLPSMPRSYKPQRVVITCPQDFPHCSIPLRVGLPLLSPEFLLDGVLKQEAKPEAFVLSPLEMSST
|
OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](COP(=O)(O)O)N)CCC(=O)N
| 14 | 4.853872 |
NC(=O)CC[C@H](NC(=O)[C@@H](N)COP(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
| -1.059173 |
RMSMVVSGLTPEEFMLVYKFARKHHITLTNLITEETTHVVMKTDAEFVCERTLKYFLGIAGGKWVVSYFWVTQSIKERKMLNEHDFEVRGDVVNGRNHQGPKRARESQDRKIFRGLEICCYGPFTNMPTDQLEWMVQLCGASVVKELSSFTLGTGVHPIVVVQPDAWTEDNGFHAIGQMCEAPVVTREWVLDSVALYQCQELDTYLIPQIP
|
C[C@H]([C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)N)O
| 25 | 4.60206 |
C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)COP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
| -1.220605 |
RMSMVVSGLTPEEFMLVYKFARKHHITLTNLITEETTHVVMKTDAEFVCERTLKYFLGIAGGKWVVSYFWVTQSIKERKMLNEHDFEVRGDVVNGRNHQGPKRARESQDRKIFRGLEICCYGPFTNMPTDQLEWMVQLCGASVVKELSSFTLGTGVHPIVVVQPDAWTEDNGFHAIGQMCEAPVVTREWVLDSVALYQCQELDTYLIPQIP
|
C[C@H]([C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)N)O
| 3.7 | 5.431798 |
C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)COP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
| -0.688677 |
RMSMVVSGLTPEEFMLVYKFARKHHITLTNLITEETTHVVMKTDAEFVCERTLKYFLGIAGGKWVVSYFWVTQSIKERKMLNEHDFEVRGDVVNGRNHQGPKRARESQDRKIFRGLEICCYGPFTNMPTDQLEWMVQLCGASVVKELSSFTLGTGVHPIVVVQPDAWTEDNGFHAIGQMCEAPVVTREWVLTSVALYQCQELDTYLIPQIP
|
C[C@H]([C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)N)O
| 12 | 4.920819 |
C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)COP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
| -1.016255 |
RMSMVVSGLTPEEFMLVYKFARKHHITLTNLITEETTHVVMKTDAEFVCERTLKYFLGIAGGKWVVSYFWVTQSIKERKMLNEHDFEVRGDVVNGRNHQGPKRARESQDRKIFRGLEICCYGPFTNMPTDQLEWMVQLCGASVVKELSSFTLGTGVHPIVVVQPDAWTEDNGFHAIGQMCEAPVVTREWVLTSVALYQCQELDTYLIPQIP
|
C[C@H]([C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)N)O
| 1.6 | 5.79588 |
C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)COP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
| -0.455272 |
YQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIR
|
CC(c1ccc(c(=O)c(c1)O)O)C
| 6 | 5.221849 |
CC(C)c1ccc(O)c(=O)c(O)c1
| -0.823271 |
IIGGSSSLPGSHPWLAAIYIGDSFCAGSLVHTCWVVSAAHCFSHSPPRDSVSVVLGQHFFNRTTDVTQTFGIEKYIPYTLYSVFNPSDHDLVLIRLKKKGDRCATRSQFVQPICLPEPGSTFPAGHKCQIAGWGHLDVSGYSSSLREALVPLVADHKCSSPEVYGADISPNMLCAGYFDCKSDACQGDSGGPLACEKNGVAYLYGIISWGCLHKPGVYTRVANYVDWINDRIR
|
O=C[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)C)CS)CCCN=C(N)N)CCCN=C(N)N
| 0.00016 | 9.79588 |
C[C@H](N)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N
| 2.109044 |
PEWTYPRLSCPGSTFQKALLISPHRFGETKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTRGDRNKLRHLISVKLGKIPTVENSIFHMAAWSGSACHDGKEWTYIGVDGPDNNALLKIKYGEAYTDTYHSYANNILRTQESACNCIGGNCYLMITDGSASGISECRFLKIREGRIIKEIFPTGRVKHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTETYLDTPRPDDGSITGPCESNGDKGSGGIKGGFVHQRMASKIGRWYSRTMSKTKRMGMGLYVKYDGDPWTDSDALALSGVMVSMEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKETWHSAATAIYCLMGSGQLLWDTVTGVDMAL
|
CCC([C@@H]([C@H]1[C@H](N=C(N)N)C[C@@H]([C@H]1O)C(=O)O)NC(=O)C)CC
| 0.002 | 8.69897 |
CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N
| 1.405838 |
PEWTYPRLSCPGSTFQKALLISPHRFGETKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTRGDRNKLRHLISVKLGKIPTVENSIFHMAAWSGSACHDGKEWTYIGVDGPENNALLKIKYGEAYTDTYHSYANNILRTQESACNCIGGNCYLMITDGSASGISECRFLKIREGRIIKEIFPTGRVKHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTETYLDTPRPDDGSITGPCESNGDKGSGGIKGGFVHQRMASKIGRWYSRTMSKTKRMGMGLYVKYDGDPWTDSDALALSGVMVSMEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKETWHSAATAIYCLMGSGQLLWDTVTGVDMAL
|
CCC([C@@H]([C@H]1[C@H](N=C(N)N)C[C@@H]([C@H]1O)C(=O)O)NC(=O)C)CC
| 0.0083 | 8.080922 |
CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N
| 1.00962 |
PEWTYPRLSCPGSTFQKALLISPHRFGETKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTRGDRNKLRHLISVKLGKIPTVENSIFHMAAWSGSACHDGKEWTYIGVDGPENNALLKIKYGEAYTDTYHSYANNILRTQESACNCIGGNCYLMITDGSASGISECRFLKIREGRIIKEIFPTGRVKHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTETYLDTPRPDDGSITGPCESNGDKGSGGIKGGFVHQRMASKIGRWYSRTMSKTKRMGMGLYVKYDGDPWTDSDALALSGVMVSMEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKETWHSAATAIYCLMGSGQLLWDTVTGVDMAL
|
CCC(O[C@@H]1C[C@H](C[C@@H]([C@H]1NC(=O)C)N)C(=O)O)CC
| 0.04255 | 7.3711 |
CCC(CC)O[C@@H]1C[C@@H](C(=O)O)C[C@H](N)[C@H]1NC(C)=O
| 0.554569 |
YLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQK
|
C[C@H](C(F)(F)F)Cc1[nH]c(=O)c2c(n1)n(nc2)c1ccccc1C
| 0.088 | 7.055517 |
Cc1ccccc1-n1ncc2c(=O)[nH]c(C[C@H](C)C(F)(F)F)nc21
| 0.352255 |
RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP
|
Brc1ccc(cc1)[C@H]1C=NC(=N1)[C@H]1NCc2c(C1)cccc2
| 1.9 | 5.721246 |
Brc1ccc([C@H]2C=NC([C@@H]3Cc4ccccc4CN3)=N2)cc1
| -0.503118 |
VRPLNCIVAVSQNMGIGKNGDLPWPPLRNEFKYFQRMTTTSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPRGAHFLAKSLDDALRLIEQPDLASKVDMVWIVGGSSVYQEAMNQPGHLRLFVTRIMQEFESDTFFPEIDLGKYKLLPEYPGVLSEVQEEKGIKYKFEVYEKKD
|
Nc1nc(N)c2c(n1)occ2/C=C(\c1ccccc1O)/C
| 3.9 | 5.408936 |
C/C(=C/c1coc2nc(N)nc(N)c12)c1ccccc1O
| -0.703334 |
VRPLNCIVAVSQNMGIGKNGDLPWPPLRNEFKYFQRMTTTSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPRGAHFLAKSLDDALRLIEQPELASKVDMVWIVGGSSVYQEAMNQPGHLRLFVTRIMQEFESDTFFPEIDLGKYKLLPEYPGVLSEVQEEKGIKYKFEVYEKKD
|
COc1ccccc1/C(=C/C1=COC2=NC(=N)N=C([C@@H]12)N)/C
| 14.5 | 4.838632 |
COc1ccccc1/C(C)=C/C1=COC2=NC(=N)N=C(N)[C@@H]12
| -1.068944 |
KHSVLHLVPVNITSKADSDVTEVMWQPVLRRGRGLEAQGDIVRVWDTGIYLLYSQVLFHDVTFTMGQVVSREGQGRRETLFRCIRSMPSDPDRAYNSCYSAGVFHLHQGDIITVKIPRANAKLSLSPHGTFLGFVKL
|
CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](C(=O)N[C@@H](CC1=NC=NC1)C=O)CCC(=O)O)NC(=O)[C@H](CC1=c3ccccc3=NC1)NC(=O)CNC(=O)[C@H](CO)N)CC(=O)O)CCC2)CCCN=C(N)N)CC1=c2ccccc2=NC1
| 0.49 | 6.309804 |
CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2=c3ccccc3=NC2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC2=c3ccccc3=NC2)NC(=O)CNC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C=O)CC2=NC=NC2)NC1=O
| -0.125806 |
SHMLRPVETPTREIKKLDGLWAFSLDRENCGIDQRWWESALQESRAIAVPGSFNDQFADADIRNYAGNVWYQREVFIPKGWAGQRIVLRFDAVTHYGKVWVNNQEVMEHQGGYTPFEADVTPYVIAGKSVRITVCVNNELNWQTIPPGMVITDENGKKKQSYFHDFFNYAGIHRSVMLYTTPNTWVDDITVVTHVAQDCNHASVDWQVVANGDVSVELRDADQQVVATGQGTSGTLQVVNPHLWQPGEGYLYELCVTAKSQTECDIYPLRVGIRSVAVKGEQFLINHKPFYFTGFGRHEDADLRGKGFDNVLMVHDHALMDWIGANSYRTSHYPYAEEMLDWADEHGIVVIDETAAVGFNLSLGKPKELYSEEAVNGETQQAHLQAIKELIARDKNHPSVVMWSIANEPDTRPQGAREYFAPLAEATRKLDPTRPITCVNVMFCDAHTDTISDLFDVLCLNRYYGWYVQSGDLETAEKVLEKELLAWQEKLHQPIIITEYGVDTLAGLHSMYTDMWSEEYQCAWLDMYHRVFDRVSAVVGEQVWNFADFATSQGILRVGGNKKGIFTRDRKPKSAAFLLQKRWTGMNFGEKPQQGG
|
O[C@H]1C(=O)N[C@@H]([C@H]([C@@H]1O)O)C(=O)O
| 4.168 | 5.380072 |
O=C(O)[C@H]1NC(=O)[C@H](O)[C@@H](O)[C@@H]1O
| -0.721838 |
SCDTVDQGYQCFSETSHLWGQYAPFFSLANESVISPEVPAGCRVTFAQVLSRHGARYPTDSKGKKYSALIEEIQQNATTFDGKYAFLKTYNYSLGADDLTPFGEQELVNSGIKFYQRYESLTRNIVPFIRSSGSSRVIASGKKFIEGFQSTKLKDPRAQPGQSSPKIDVVISEASSSNNTLDPGTCTVFEDSELADTVEANFTATFVPSIRQRLENDLSGVTLTDTEVTYLMDMCSFDTISTSTVDTKLSPFCDLFTHDEWINYDYLQSLKKYYGHGAGNPLGPTQGVGYANELIARLTHSPVHDDTSSNHTLDSSPATFPLNSTLYADFSHDNGIISILFALGLYNGTKPLSTTTVENITQTDGFSSAWTVPFASRLYVEMMQCQAEQEPLVRVLVNDRVVPLHGCPVDALGRCTRDSFVRGLSFARSGGDWAECFA
|
OS(O[C@@H]1[C@H](OS(O)(O)O)[C@H](OS(O)(O)O)[C@H]([C@@H]([C@H]1OS(O)(O)O)OS(O)(O)O)OS(O)(O)O)(O)O
| 4.6 | 5.337242 |
OS(O)(O)O[C@H]1[C@H](OS(O)(O)O)[C@@H](OS(O)(O)O)[C@H](OS(O)(O)O)[C@@H](OS(O)(O)O)[C@H]1OS(O)(O)O
| -0.749295 |
YGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE
|
OCCN1CCN(CC1)c1cc(nc(n1)C)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl
| 0.001 | 9 |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
| 1.598822 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
COCc1cc2NCCCCOc3cc(C[C@H](NC(=O)c(c1)c2)[C@@H](CNC1(CC1)c1cccc(c1)C(C)C)O)ccc3
| 0.017 | 7.769551 |
COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2
| 0.810007 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVRTAAVEGPFVTLDMEDCGYN
|
CCCCNC(=O)[C@@H](C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@@H](C1)C(NC(=O)C)(C)C)O)C
| 3.7 | 5.431798 |
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H](C(C)(C)NC(C)=O)C1
| -0.688677 |
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPSNCQ
|
OCCNC1=NCN=C2[C@H]1C(=C(O2)c1ccccc1)c1ccccc1
| 0.206103 | 6.685915 |
OCCNC1=NCN=C2OC(c3ccccc3)=C(c3ccccc3)[C@@H]12
| 0.115311 |
AMDPSSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKEL
|
NC(=O)c1cccc(c1)c1ncnc(c1)Nc1ccc(cc1)OC(F)(F)F
| 0.296 | 6.528708 |
NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
| 0.014529 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
SC(=S)S
| 0.00886 | 8.052567 |
S=C(S)S
| 0.991442 |
GRQKARGAATRARQKQRASLETMDKAVQRFRLQNPDLDSEALLTLPLLQLVQKLQSGELSPEAVFFTYLGKAWEVNKGTNCVTSYLTDCETQLSQAPRQGLLYGVPVSLKECFSYKGHDSTLGLSLNEGMPSESDCVVVQVLKLQGAVPFVHTNVPQSMFSYDCSNPLFGQTMNPWKSSKSPGGSSGGEGALIGSGGSPLGLGTDIGGSIRFPSAFCGICGLKPTGNRLSKSGLKGCVYGQTAVQLSLGPMARDVESLALCLKALLCEHLFTLDPTVPPLPFREEVYRSSRPLRVGYYETDNYTMPSPAMRRALIETKQRLEAAGHTLIPFLPNNIPYALEVLSTGGLFSDGGRSFLQNFKGDFVDPCLGDLILILRLPSWFKRLLSLLLKPLFPRLAAFLNNMRPRSAEKLWKLQHEIEMYRQSVIAQWKAMNLDVLLTPMLGPALDLNTPGRATGAVSYTMLYNCLDFPAGVVPVTTVTAEDDAQMELYKGYFGDIWDIILKKAMKNSVGLPVAVQCVALPWQEELCLRFMREVEQLMTPQKQP
|
CCCCCCCC/C=C\CCCCCCC[C@@H](c1nnc(o1)c1ccccn1)O
| 0.003 | 8.522879 |
CCCCCCCC/C=C\CCCCCCC[C@H](O)c1nnc(-c2ccccn2)o1
| 1.292949 |
FETVASFDFRDALSKASTPVTVVATNGPFGLAGLTCSAVCSVCDRPPTVLLCINRKSYAAGIIKSNGVLSVNWLAAGQAVISQTFAGVGSVPMEERFADKGWQTIATGAPYRMDAAVSFDCTIANIVDVGSHSVIFAEVVARNHAEECTPLIYHRRQYATTRSL
|
O=c1[nH]c(=O)c2c([nH]1)N(CC(=O)[C@@H]([C@@H](CO[P@](=O)(O[P@](=O)(OC[C@H]1OC[C@@H]([C@@H]1O)On1cnc3c1ncnc3N)O)O)O)O)C1=CC(=C(CC1=N2)C)C
| 1.8 | 5.744728 |
CC1=C(C)CC2=Nc3c([nH]c(=O)[nH]c3=O)N(CC(=O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3OC[C@H](On4cnc5c(N)ncnc54)[C@@H]3O)C2=C1
| -0.488065 |
FETVASFDFRDALSKASTPVTVVATNGPFGLAGLTCSAVCSVCDRPPTVLLCINRKSYAAGIIKSNGVLSVNWLAAGQAVISQTFAGVGSVPMEERFADKGWQTIATGAPYRMDAAVSFDCTIANIVDVGSHSVIFAEVVARNHAEECTPLIYHRRQYATTRSL
|
O=c1[nH]c(=O)c2c([nH]1)N(CC(=O)[C@@H]([C@@H](CO[P@](=O)(O[P@@](=O)(OC[C@H]1OC[C@@H]([C@@H]1O)On1cnc3c1ncnc3N)O)O)O)O)[C@@H]1C(=N2)C=C(C(=C1)C)C
| 1.8 | 5.744728 |
CC1=CC2=Nc3c([nH]c(=O)[nH]c3=O)N(CC(=O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3OC[C@H](On4cnc5c(N)ncnc54)[C@@H]3O)[C@H]2C=C1C
| -0.488065 |
NGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYSEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLP
|
OC[C@H]([C@@H](CO)O)NCC1=c2nc[nH]c(=O)c2=NC1
| 0.000004 | 11.366531 |
O=c1[nH]cnc2c1=NCC=2CN[C@H](CO)[C@H](O)CO
| 3.115955 |
DQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKEL
|
Oc1ccc(c(c1)O)C(=O)n1cc2c(c1)cccc2
| 0.06 | 7.221849 |
O=C(c1ccc(O)cc1O)n1cc2ccccc2c1
| 0.458886 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEELNLPGCWKPKLIGGIAGFIKVRQYDQIPVEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNFCGGGGPQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEELNLPGCWKPKLIGGIGGFIKVRQYDQIPVEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
|
CCCC[C@@H](C(=O)N[C@H]1CCC(=O)NN[C@@H]([C@@H](NC1=O)CCCN=C(N)N)O)NC[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)C)CCCC
| 0.24 | 6.619789 |
CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)NN[C@H](O)[C@H](CCCN=C(N)N)NC1=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC
| 0.072919 |
LPPGWEKAMSRSSGRVYYFNHITNASQWERPSEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
|
CC1=CC2=NC(=C[C@H]2C=C1)C(=O)O
| 630 | 3.20066 |
CC1=CC2=NC(C(=O)O)=C[C@H]2C=C1
| -2.119013 |
EPARVRCSHLLVKHSQSRRPSSWRQEQITRTQEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
|
OC(=O)CCc1nc2c([nH]1)cccc2
| 740 | 3.130768 |
O=C(O)CCc1nc2ccccc2[nH]1
| -2.163819 |
LPPGWEKAMSRSSGRVYYFNHITNASQWERPSEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
|
OC(=O)[C@H](NC(=O)c1cc(nn1C)c1ccccc1)Cc1nc2c([nH]1)cccc2
| 0.26 | 6.585027 |
Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](Cc1nc2ccccc2[nH]1)C(=O)O
| 0.050633 |
LPPGWEKAMSRSSGRVYYFNHITNASQWERPSEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
|
OC(=O)[C@H](NC(=O)c1cc(nn1C)c1ccccc1)Cc1ccc2c(c1)cccc2
| 3.466667 | 5.460088 |
Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)O
| -0.670541 |
SKVLILFGSSTGNTESIAQKLEELVAAGGHEVTLLNAAEASADNLADGYDAVLMGCSAWGMEDLELQDDFAPLFDEMENMGLKGKKLAAFASGDMEYEHYCGAVPAIEEKARGLGAEVICEGLKIEGDASSDPDAVSAFAEDVLKKL
|
O=c1[nH]c(=O)c2c([nH]1)N(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C1=CC(=C(CC1=N2)C)C
| 0.0001 | 10 |
CC1=C(C)CC2=Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)C2=C1
| 2.239901 |
QLIPPLINLLMSIEPDVIYAGHDTSSSLLTSLNQLGERQLLSVVKWSKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDLILNEQRMKEFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPLEGLRSQTQFEEMRSSYIRELIKAIGLRKGVVSSSQRFYQLTKLLDNLHDLVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFHK
|
N#Cc1ccc(cc1Cl)N([C@H]1CCN(C1)S(=O)(=O)C)Cc1ccccc1C
| 0.019 | 7.721246 |
Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(S(C)(=O)=O)C1
| 0.77904 |
DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYAKDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHS
|
OP(=O)(COC1=C2C(=Cc3c2ncs3)C=CC1)O
| 0.012 | 7.920819 |
O=P(O)(O)COC1=C2C(=Cc3scnc32)C=CC1
| 0.906981 |
DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYAKDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHS
|
NC(=O)C1=CCC(=C2C1=Cc1c2ncs1)OCP(=O)(O)O
| 0.001 | 9 |
NC(=O)C1=CCC(OCP(=O)(O)O)=C2C1=Cc1scnc12
| 1.598822 |
PQFHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTPYYVAPEVLGPEKYDKSCDMWSLGVIMYILLCGYPPFYSISPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEDKERW
|
Nc1nccc(n1)Nc1cc2c[nH]nc2c(c1)c1cc2c(o1)cccc2
| 1.3 | 5.886056 |
Nc1nccc(Nc2cc(-c3cc4ccccc4o3)c3n[nH]cc3c2)n1
| -0.397462 |
QFHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTYVAPEVLGPEKYDKSCDMWSLGVIMYILLCGYPPFYSNISPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEDKERWEDVKEEM
|
Nc1nccc(n1)/N=C/1\C=C2C=NN=C2C(=C1)c1cc2c(o1)cccc2
| 1.3 | 5.886056 |
Nc1nccc(/N=C2\C=C3C=NN=C3C(c3cc4ccccc4o3)=C2)n1
| -0.397462 |
KLPPGWEKAMSRSSGRVYYFNHITNASQWERPSEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
|
OCCOCCOCCOCCOCCOCCOCCOCC
| 16 | 4.79588 |
CCOCCOCCOCCOCCOCCOCCOCCO
| -1.096351 |
KLPPGWEKAMSRSSGRVYYFNHITNASQWERPSEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
|
CC1=CC2=CC(=N[C@H]2C=C1)C(=O)O
| 108 | 3.966576 |
CC1=CC2=CC(C(=O)O)=N[C@H]2C=C1
| -1.628 |
TQFEERHLKFLQQLGKGGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM
|
Oc1ccc(c(c1)Cl)C1=C2C=Nc3c2c([C@H]2C(=N1)C=CC=C2)ccn3
| 0.0008 | 9.09691 |
Oc1ccc(C2=C3C=Nc4nccc(c43)[C@@H]3C=CC=CC3=N2)c(Cl)c1
| 1.660949 |
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPGD
|
COc1ccc(cc1)Cn1nnc(n1)c1cccc(c1)C(=O)NCc1ccc(cc1)C(=O)O
| 0.094 | 7.026872 |
COc1ccc(Cn2nnc(-c3cccc(C(=O)NCc4ccc(C(=O)O)cc4)c3)n2)cc1
| 0.333891 |
PQAKYRHDYRAPDYQITDIDLTFDLDAQKTVVTAVSQAVRHGASDAPLRLNGEDLKLVSVHINDEPWTAWKEEEGALVISNLPERFTLKIINEISPAANTALEGLYQSGDALCTQCEAEGFRHITYYLDRPDVLARFTTKIIADKIKYPFLLSNGNRVAQGELENGRHWVQWQDPFPKPCYLFALVAGDFDVLRDTFTTRSGREVALELYVDRGNLDRAPWAMTSLKNSMKWDEERFGLEYDLDIYMIVAVDFFNMGAMENKGLNIFNSKYVLARTDTATDKDYLDIERVIGHEYFHNWTGNRVTCRDWFQLSLKEGLTVFRDQEFSSDLGSRAVNRINNVRTMRGLQFAEDASPMAHPIRPDMVIEMNNFYTLTVYEKGAEVIRMIHTLLGEENFQKGMQLYFERHDGSAATCDDFVQAMEDASNVDLSHFRRWYSQSGTPIVTVKDDYNPETEQYTLTISQRTPATPDQAEKQPLHIPFAIELYDNEGKVIPLQKGGHPVNSVLNVTQAEQTFVFDNVYFQPVPALLCEFSAPVKLEYKWSDQQLTFLMRHARNDFSRWDAAQSLLATYIKLNVARHQQGQPLSLPVHVADAFRAVLLDEKIDPALAAEILTLPSVNEMAELFDIIDPIAIAEVREALTRTLATELADELLAIYNANYQSEYRVEHEDIAKRTLRNACLRFLAFGETHLADVLVSKQFHEANNMTDALAALSAAVAAQLPCRDALMQEYDDKWHQNGLVMDKWFILQATSPAANVLETVRGLLQHRSFTMSNPNRIRSLIGAFAGSNPAAFHAEDGSGYLFLVEMLTDLNSRNPQVASRLIEPLIRLKRYDAKRQEKMRAALEQLKGLENLSGDLYEKITKALA
|
N[C@H](C(=O)O)CCN
| 3,600 | 2.443697 |
NCC[C@H](N)C(=O)O
| -2.604285 |
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLY
|
Fc1cccc(c1)CNC(=O)c1nccc(c1)C1=NNN(N1)Cc1ccc(cc1)C(=O)O
| 0.0759 | 7.119758 |
O=C(O)c1ccc(CN2NN=C(c3ccnc(C(=O)NCc4cccc(F)c4)c3)N2)cc1
| 0.393438 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H]([C@H](C(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)Cc1ccccc1)O)Cc1ccccc1)C(C)C)C)OCc1ccccc1
| 0.0015 | 8.823909 |
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C
| 1.485933 |
LTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGDARQQRFAHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWD
|
FC(c1cccc2c1nccc2c1cccc(c1)Oc1cccc(c1)S(=O)(=O)C)(F)F
| 0.0152 | 7.818156 |
CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
| 0.841167 |
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