| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L009481
BDB009481
|
BDBM214589
O=C(NCCN1CCCC1=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
|
C22H25FN4O3 412.465000 |
GBXWXOPVZLZZNH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM214589; PubChem:CID69318583
|
Local ready
Direct docking supported
|
|
E3L009482
BDB009482
|
BDBM214590
CN(C(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)C1CCN(C(=O)c2ccco2)CC1
|
C26H28FN5O4 493.539000 |
YFRBKQSVORIHRO-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM214590; PubChem:CID25119070
|
Local ready
Direct docking supported
|
|
E3L009483
BDB009483
|
BDBM214591
CN(C(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)C1CCN(C(=O)[C@@H]2CSCN2)CC1
|
C25H31FN6O3S 514.627000 |
KREDRISCTMVMTL-NRFANRHFSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM214591; PubChem:CID25119069
|
Local ready
Direct docking supported
|
|
E3L009484
BDB009484
|
BDBM214592
CN(C(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)C1CCN(C(=O)c2cscn2)CC1
|
C25H27FN6O3S 510.595000 |
AUGLKWZPFWRBSH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM214592; PubChem:CID25118711
|
Local ready
Direct docking supported
|
|
E3L009485
BDB009485
|
BDBM214593
CN(C(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)C1CCN(C(=O)c2cn[nH]c2)CC1
|
C25H28FN7O3 493.543000 |
PLXYDDSZGGJCIW-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM214593; PubChem:CID25118710
|
Local ready
Direct docking supported
|
|
E3L009486
BDB009486
|
BDBM214594
CCN(CCN)C(=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
|
C20H25FN4O2 372.444000 |
ACROCSIXIZXFGE-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM214594; PubChem:CID69318666
|
Local ready
Direct docking supported
|
|
E3L009487
BDB009487
|
BDBM214595
O=C(c1ccncc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1
|
C26H26FN5O3 475.524000 |
NDRPSXBMKXDZFX-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM214595; PubChem:CID69323244
|
Local ready
Direct docking supported
|
|
E3L009488
BDB009488
|
BDBM214596
CN(C(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)C1CCN(C(=O)c2ccccn2)CC1
|
C27H29FN6O3 504.566000 |
SGACEOUXHNFVRR-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM214596; PubChem:CID69323900
|
Local ready
Direct docking supported
|
|
E3L009489
BDB009489
|
BDBM214597
O=C(c1cccnc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1
|
C26H26FN5O3 475.524000 |
ZFOFDDMXZUPHEI-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM214597; PubChem:CID69323844
|
Local ready
Direct docking supported
|
|
E3L009490
BDB009490
|
BDBM214598
O=C(c1cnc(O)c(Cl)c1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1
|
C26H25ClFN5O4 525.968000 |
BBKUQTXSDCVWTQ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM214598; PubChem:CID69317851
|
Local ready
Direct docking supported
|
|
E3L009491
BDB009491
|
BDBM214599
O=C(NC1CCN(C(=O)c2cccnc2)CC1)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
|
C26H27FN6O3 490.539000 |
FGVIWQYDHHDHTN-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM214599; PubChem:CID25118709
|
Local ready
Direct docking supported
|
|
E3L009492
BDB009492
|
BDBM214600
CC(C)n1c(C(F)(F)F)nc2cc(C(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6c5CCCC6)ccc4F)CC3)ccc21
|
C32H32F4N6O3 624.639000 |
YMABPPCUIOCCBE-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM214600; PubChem:CID69318673
|
Local ready
Direct docking supported
|
|
E3L009493
BDB009493
|
BDBM214601
O=C(NC1CCN(C(=O)c2ccco2)CC1)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
|
C25H26FN5O4 479.512000 |
RZYQUBFAUUDJDZ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM214601; PubChem:CID25118708
|
Local ready
Direct docking supported
|
|
E3L009494
BDB009494
|
BDBM214602
O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(C(=O)[C@@H]2CSCN2)CC1
|
C24H28FN5O3S 485.585000 |
AQNOMPVQOHZJRS-NRFANRHFSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM214602; PubChem:CID69321977
|
Local ready
Direct docking supported
|
|
E3L009495
BDB009495
|
BDBM214603
CC(C)n1nnc2cc(C(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6c5CCCC6)ccc4F)CC3)ccc21
|
C30H32FN7O3 557.630000 |
YPDQUZRMGBDTKI-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM214603; PubChem:CID69319402
|
Local ready
Direct docking supported
|
|
E3L009496
BDB009496
|
BDBM214604
O=C(NC1CCN(C(=O)[C@@H]2CSCN2)CC1)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
|
C24H29FN6O3S 500.600000 |
WVKCDEIBFRCVIZ-FQEVSTJZSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM214604; PubChem:CID25118707
|
Local ready
Direct docking supported
|
|
E3L009497
BDB009497
|
BDBM214605
O=C(c1ccccn1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1
|
C26H26FN5O3 475.524000 |
AFTMAIDZGPVQNH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM214605; PubChem:CID69317801
|
Local ready
Direct docking supported
|
|
E3L009498
BDB009498
|
BDBM214606
O=C(NC1CCN(C(=O)c2cscn2)CC1)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
|
C24H25FN6O3S 496.568000 |
REKSXFFLHUYALH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM214606; PubChem:CID25118357
|
Local ready
Direct docking supported
|
|
E3L009499
BDB009499
|
BDBM214607
O=C(c1cncnc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1
|
C25H25FN6O3 476.512000 |
WXTIBRRNXHOHMG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM214607; PubChem:CID69317826
|
Local ready
Direct docking supported
|
|
E3L009500
BDB009500
|
BDBM214608
O=C(NC1CCN(C(=O)c2cn[nH]c2)CC1)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
|
C24H26FN7O3 479.516000 |
HXVOOQCYTDTIDR-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM214608; PubChem:CID25118356
|
Local ready
Direct docking supported
|