SMILES
stringlengths 19
137
| substance_id
stringlengths 3
107
| aggref_index
int64 1
20
| logP
float64 -9.88
9.93
| reference
stringclasses 16
values |
|---|---|---|---|---|
O=C(NCCc1ccccc1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2
|
NCGC00140539-01
| 18 | 6.1098 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NCCN1CCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S+]2[O-]
|
MLS000117750-01
| 18 | 3.9784 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CS2
|
NCGC00104156-01
| 18 | 5.6048 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NCCc1ccccc1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CS2
|
NCGC00104160-01
| 18 | 4.9514 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
|
NCGC00104190-01
| 18 | 5.7439 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NCCc1ccccc1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
|
NCGC00104210-01
| 18 | 5.0905 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
CCCC1=Nc2cc(C(=O)NCCc3ccccc3)ccc2Sc2ccc(C)cc21
|
NCGC00107615-01
| 18 | 6.353 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
COc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCc4ccc(C)cc4)cc32)c1
|
NCGC00108122-01
| 18 | 6.2877 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
COc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCc4ccccc4)cc32)c1
|
NCGC00108124-01
| 18 | 5.9368 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)c1ccccc1S2
|
NCGC00108150-01
| 18 | 6.3137 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
CCOc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCc4ccccc4)cc32)cc1
|
NCGC00108212-01
| 18 | 6.3694 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NC1CCCC1)c1ccc2c(c1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1S2
|
NCGC00108220-01
| 18 | 6.6894 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
Cc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2cccc(C)c2)C(=O)c2ccccc2S3(=O)=O)cc1
|
NCGC00109476-01
| 18 | 5.2691 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NCCc1ccccc1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2(=O)=O
|
NCGC00109546-01
| 18 | 5.3057 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NCCc1ccccc1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1[S+]2[O-]
|
NCGC00109588-01
| 18 | 5.1253 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2(=O)=O
|
NCGC00109614-01
| 18 | 5.4448 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NCCC1=CCCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O
|
NCGC00109709-01
| 18 | 5.4392 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NCc1ccccc1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O
|
NCGC00109861-01
| 18 | 4.6098 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
Cc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3(=O)=O)cc1
|
NCGC00109871-01
| 18 | 4.9182 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NCCC1=CCCCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O
|
NCGC00109891-01
| 18 | 5.3001 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(Nc1cccc(F)c1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O
|
NCGC00111854-01
| 18 | 5.0712 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
CC(C)CCNC(=O)Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2
|
NCGC00113731-01
| 18 | 6.1658 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(OCc1ccco1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2
|
NCGC00131999-01
| 18 | 6.0873 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(Nc1ccc2c(c1)N(C1CCCC1)C(=O)c1ccccc1S2)c1ccc(F)cc1
|
NCGC00138155-01
| 18 | 6.132 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
Cc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCc4ccco4)cc32)cc1
|
NCGC00139720-01
| 18 | 5.8296 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
Cc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NC4CCCCC4)cc32)cc1
|
NCGC00139722-01
| 18 | 6.3691 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
Cc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCc4ccccc4)cc32)c1
|
NCGC00139852-01
| 18 | 6.2791 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
Cc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCc4ccco4)cc32)c1
|
NCGC00139854-01
| 18 | 5.8296 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
Cc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCc4cccs4)cc32)c1
|
NCGC00139856-01
| 18 | 6.2981 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NC1CCCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2
|
NCGC00139858-01
| 18 | 5.6706 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2
|
NCGC00139880-01
| 18 | 5.5212 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2
|
NCGC00139944-01
| 18 | 5.0905 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2
|
NCGC00140009-01
| 18 | 6.1746 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2S3)cc1OC
|
NCGC00140011-01
| 18 | 6.6413 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
CC(C)CCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2
|
NCGC00140015-01
| 18 | 6.4275 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
Cc1ccc(C)c(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCc4ccco4)cc32)c1
|
NCGC00140040-01
| 18 | 6.138 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
Cc1ccc(C)c(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCc4cccs4)cc32)c1
|
NCGC00140046-01
| 18 | 6.6065 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
Cc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCc3ccccc3)cc21
|
NCGC00140200-01
| 18 | 6.2791 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
Cc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)NC(C)c3ccccc3)cc21
|
NCGC00140204-01
| 18 | 6.7976 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
Cc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)NCc3cccs3)cc21
|
NCGC00140208-01
| 18 | 6.2981 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NCc1cccs1)c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2
|
NCGC00140369-01
| 18 | 6.6431 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
CC1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3)CC1
|
NCGC00140371-01
| 18 | 6.4458 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NC1CCCC1)c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2
|
NCGC00140449-01
| 18 | 6.324 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NCCc1ccccc1)c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2
|
NCGC00140481-01
| 18 | 6.6241 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2Cl)C(=O)c2ccccc2S3)cc1OC
|
NCGC00140483-01
| 18 | 6.6413 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
CN(Cc1ccccc1)C(=O)c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2
|
NCGC00140485-01
| 18 | 6.9238 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NCc1cccs1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2
|
NCGC00140499-01
| 18 | 6.1288 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2
|
NCGC00140511-01
| 18 | 5.796 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
CN(C(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2)C1CCCCC1
|
NCGC00140513-01
| 18 | 6.542 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NC1CCCC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2
|
NCGC00140515-01
| 18 | 5.8097 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NC1CCCCC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2
|
NCGC00140517-01
| 18 | 6.1998 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
CC1CCC(NC(=O)c2ccc3c(c2)N(Cc2cccc(F)c2)C(=O)c2ccccc2S3)CC1
|
NCGC00140519-01
| 18 | 6.4458 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
CC(NC(=O)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2)c1ccccc1
|
NCGC00140523-01
| 18 | 6.6283 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
Cc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2cccc(F)c2)C(=O)c2ccccc2S3)cc1
|
NCGC00140529-01
| 18 | 6.4182 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NCc1ccccc1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
|
NCGC00140560-01
| 18 | 5.2632 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
Cc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3(=O)=O)cc1
|
NCGC00140562-01
| 18 | 5.6141 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NC1CCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2
|
NCGC00140635-01
| 18 | 5.8097 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(NCCC1=CCCCC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
|
NCGC00140654-01
| 18 | 5.9535 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1
|
MLS000078493-01
| 18 | 3.8538 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
COc1cccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)c1
|
MLS000047554-01
| 18 | 3.3753 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2
|
MLS000050951-01
| 18 | 4.4216 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
COc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3-c3ccccc3)n2)cc1
|
MLS000051825-01
| 18 | 4.7366 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C)c(C)n1Cc1ccc2c(c1)OCO2
|
MLS000056325-01
| 18 | 4.1038 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2)cc1
|
MLS000067810-01
| 18 | 2.4017 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
COc1ccc(-n2nnc3c(SCC(=O)Nc4ccc5c(c4)OCCO5)ncnc32)cc1
|
MLS000094060-01
| 18 | 2.7211 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc3c(c2)OCO3)c(OC)c1
|
MLS000095260-01
| 18 | 3.8624 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c(c2=O)SCC3)cc1
|
MLS000101291-01
| 18 | 3.7389 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)Nc1ccc2c(c1)OCCO2
|
MLS000101300-01
| 18 | 4.0361 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
CC1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(CCc3ccccc3)c(=O)c2S1
|
MLS000101671-01
| 18 | 3.9822 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
COc1ccc2[nH]c3nc(SCC(=O)Nc4ccc5c(c4)OCO5)nnc3c2c1
|
MLS000121584-01
| 18 | 2.9742 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
COc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nc3ccccc3c2=O)c1
|
MLS000334092-01
| 18 | 4.6138 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
Cc1cc(C)cc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1
|
MLS000334222-01
| 18 | 4.1397 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1ccc2c(c1)CCC2
|
MLS000334406-01
| 18 | 4.7443 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1ccc2c(c1)CCC2
|
MLS000334407-01
| 18 | 4.8834 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc2c(c1)CCC2
|
MLS000334435-01
| 18 | 4.7443 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
|
MLS000339538-01
| 18 | 3.9299 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
COc1ccccc1-n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2cc([N+](=O)[O-])ccc21
|
MLS000388903-01
| 18 | 4.0795 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
COc1cccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3ccccc3c2=O)c1
|
MLS000391110-01
| 18 | 4.8506 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1ccc2c(c1)OCO2
|
MLS000391595-01
| 18 | 4.426 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
Cc1ccc(-n2c(SCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)nc3ccccc3c2=O)cc1
|
MLS000393196-01
| 18 | 4.0992 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
|
MLS000393811-01
| 18 | 3.7908 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
CCc1ccc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)nc3ccccc3c2=O)cc1
|
MLS000393996-01
| 18 | 4.9297 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
|
MLS000402281-01
| 18 | 3.9299 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
|
MLS000418653-01
| 18 | 3.9299 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nc3c(oc4ccccc43)c2=O)cc1
|
MLS000418803-01
| 18 | 5.4795 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
COc1ccc(C(=O)Nn2c(SCC(=O)c3ccccc3)nc3ccccc3c2=O)cc1
|
MLS000520798-01
| 18 | 3.764 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1
|
MLS000555990-01
| 18 | 4.2439 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
COc1ccc(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)cc1
|
MLS000556057-01
| 18 | 5.565 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(CSc1nc(Cc2ccccc2)nc2ccccc12)Nc1ccc2c(c1)OCCO2
|
MLS000556790-01
| 18 | 4.7226 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)o1
|
MLS000566237-01
| 18 | 4.0576 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
Cc1cc(C)cc(-n2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)c1
|
MLS000566294-01
| 18 | 4.004 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1
|
MLS000569426-01
| 18 | 4.6305 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCc2ccccc21
|
MLS000579939-01
| 18 | 4.0671 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
COc1cccc(NC(=O)CSc2nc3ccccc3c3nc4ccccc4n23)c1
|
MLS000583513-01
| 18 | 4.7751 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)c1
|
MLS000583550-01
| 18 | 4.2457 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
COc1ccc(-c2nsc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1
|
MLS000720375-01
| 18 | 3.6732 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
Cc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2)c1
|
MLS000722143-01
| 18 | 5.1711 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
Cc1cc(C)cc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2)c1
|
MLS000722153-01
| 18 | 5.4795 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
Cc1cccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccccc3)[nH]2)c1
|
NCGC00107650-01
| 18 | 5.5116 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
COc1cccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccccc3)[nH]2)c1
|
NCGC00107654-01
| 18 | 5.2118 |
Ferriera RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ and Shoichet BK, J Med Chem, 2010, 53, 4891-905.
|
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