| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L012241
BDB012241
|
BDBM259594
O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2ccccn2)CC1
|
C22H24N4O3S 424.526000 |
LKLUJAFKWQGZNH-WKILWMFISA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM259594
|
Local ready
Direct docking supported
|
|
E3L012242
BDB012242
|
BDBM259595
O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2ccncc2)CC1
|
C22H24N4O3S 424.526000 |
QUTSLYJVINTIIL-WKILWMFISA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM259595
|
Local ready
Direct docking supported
|
|
E3L012243
BDB012243
|
BDBM259596
N#Cc1cccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)c1
|
C24H24N4O3S 448.548000 |
ZTMJFCMMULUTEL-IYARVYRRSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM259596
|
Local ready
Direct docking supported
|
|
E3L012244
BDB012244
|
BDBM259597
O=C(CCCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
|
C26H27N5O3S 489.601000 |
JKUCQWSEJQYAJC-WGSAOQKQSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM259597
|
Local ready
Direct docking supported
|
|
E3L012245
BDB012245
|
BDBM259598
O=C(CCCSc1nc2ccccc2c(=O)[nH]1)N1CCC(c2nnc(-c3ccccc3)o2)CC1
|
C25H25N5O3S 475.574000 |
UKEHRENMKMWUKT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM259598; PubChem:CID136253119
|
Local ready
Direct docking supported
|
|
E3L012246
BDB012246
|
BDBM259599
O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2cccc(Cl)c2)CC1
|
C23H24ClN3O3S 457.983000 |
HNNOUHLGNDSYMQ-QAQDUYKDSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM259599
|
Local ready
Direct docking supported
|
|
E3L012247
BDB012247
|
BDBM259600
N#Cc1cc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)ccc1Cl
|
C24H23ClN4O3S 482.993000 |
BZWBNQLFSDLENC-QAQDUYKDSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM259600
|
Local ready
Direct docking supported
|
|
E3L012248
BDB012248
|
BDBM259601
N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)cc1Cl
|
C24H23ClN4O3S 482.993000 |
VXCLLARJZBLHAR-QAQDUYKDSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM259601
|
Local ready
Direct docking supported
|
|
E3L012249
BDB012249
|
BDBM259602
O=C(CCSc1nc2c(c(=O)[nH]1)CCCC2)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
|
C25H29N5O3S 479.606000 |
DJQNMMNQHCULEE-IYARVYRRSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM259602
|
Local ready
Direct docking supported
|
|
E3L012250
BDB012250
|
BDBM259603
N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4c(c(=O)[nH]3)CCCC4)CC2)cc1
|
C24H28N4O3S 452.580000 |
JUVVMZKFNZPQIT-UAPYVXQJSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM259603
|
Local ready
Direct docking supported
|
|
E3L012251
BDB012251
|
BDBM259608
COc1ccc(-c2nnc([C@H]3CC[C@H](NC(=O)CCSc4nc5ccccc5c(=O)[nH]4)CC3)o2)cc1
|
C26H27N5O4S 505.600000 |
GEXLAFHLVYHZAG-SAABIXHNSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM259608
|
Local ready
Direct docking supported
|
|
E3L012252
BDB012252
|
BDBM259609
O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccc(F)c(Cl)c3)o2)CC1
|
C25H23ClFN5O3S 528.009000 |
YKDCXYUWCYJSJW-KOMQPUFPSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM259609
|
Local ready
Direct docking supported
|
|
E3L012253
BDB012253
|
BDBM259610
O=C(CCSc1nccc(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
|
C21H23N5O3S 425.514000 |
ZEMGNPBLWCWPSA-WKILWMFISA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM259610
|
Local ready
Direct docking supported
|
|
E3L012254
BDB012254
|
BDBM259611
O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccncc3)o2)CC1
|
C24H24N6O3S 476.562000 |
MAISEOAFNXIHQI-JCNLHEQBSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM259611
|
Local ready
Direct docking supported
|
|
E3L012255
BDB012255
|
BDBM259613
O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3F)o2)CC1
|
C25H24FN5O3 461.497000 |
FAMOCXKGUZQGHI-WKILWMFISA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM259613
|
Local ready
Direct docking supported
|
|
E3L012256
BDB012256
|
BDBM259614
O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccc(F)cc3)o2)CC1
|
C25H24FN5O3 461.497000 |
HWSBIYJZGFCBGQ-SAABIXHNSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM259614
|
Local ready
Direct docking supported
|
|
E3L012257
BDB012257
|
BDBM259615
O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3Cl)o2)CC1
|
C25H24ClN5O3 477.952000 |
GODKAOHAYPGVHE-WKILWMFISA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM259615
|
Local ready
Direct docking supported
|
|
E3L012258
BDB012258
|
BDBM259616
O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3cccc(F)c3)o2)CC1
|
C25H24FN5O3 461.497000 |
RXVFAGGDYGCELS-RZDIXWSQSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM259616
|
Local ready
Direct docking supported
|
|
E3L012259
BDB012259
|
BDBM259617
O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3cccc(Cl)c3)o2)CC1
|
C25H24ClN5O3 477.952000 |
FSNRYQUQAYKAPH-RZDIXWSQSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM259617
|
Local ready
Direct docking supported
|
|
E3L012260
BDB012260
|
BDBM259618
O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccn3)o2)CC1
|
C24H24N6O3 444.495000 |
JXSWEIKYXMJGGG-WKILWMFISA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM259618
|
Local ready
Direct docking supported
|