| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L031941
BDB031941
|
BDBM636147
CCOc1cc(S(C)(=O)=O)cnc1Nc1n[nH]c2cc([C@@H]3C[C@@]34C(=O)Nc3ccc(Cl)cc34)ccc12
|
C25H22ClN5O4S 524.002000 |
WWFYNSPZDZAAER-BVZFJXPGSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM636147; PubChem:CID166128875
|
Local ready
Direct docking supported
|
|
E3L031942
BDB031942
|
BDBM636148
CCOc1cc(=O)n(C)nc1Nc1n[nH]c2cc([C@@H]3C[C@@]34C(=O)Nc3ccc(OC)cc34)ccc12
|
C25H24N6O4 472.505000 |
CDGZPBUYEXPGBY-GKVSMKOHSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM636148; PubChem:CID166128665
|
Local ready
Direct docking supported
|
|
E3L031943
BDB031943
|
BDBM636149
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4nc(C(C)(C)O)ccc4OC)n[nH]c3c1)C(=O)N2
|
C27H27N5O4 485.544000 |
HUKDVVBUBJTWCJ-MYUZEXMDSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM636149; PubChem:CID166128942
|
Local ready
Direct docking supported
|
|
E3L031944
BDB031944
|
BDBM636150
CCOc1cc(S(C)(=O)=O)ncc1Nc1n[nH]c2cc([C@@H]3C[C@@]34C(=O)Nc3ccc(OC)cc34)ccc12
|
C26H25N5O5S 519.583000 |
KGEJHQSGUKDNFS-QYBDOPJKSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM636150; PubChem:CID166128975
|
Local ready
Direct docking supported
|
|
E3L031945
BDB031945
|
BDBM636151
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4ncc(S(=O)(=O)C(F)F)cc4OC)n[nH]c3c1)C(=O)N2
|
C25H21F2N5O5S 541.536000 |
GLQBCBXEXHJHCZ-GKVSMKOHSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM636151; PubChem:CID166128779
|
Local ready
Direct docking supported
|
|
E3L031946
BDB031946
|
BDBM636717
Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(OC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1
|
C31H24F4N8O4 648.577000 |
AROUQFRRWYAJHE-KQZWIPHESA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM636717
|
Local ready
Direct docking supported
|
|
E3L031947
BDB031947
|
BDBM636718
Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1
|
C32H23F4N9O2S 673.656000 |
NHTFNTYBBURGHS-JWQCQUIFSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM636718
|
Local ready
Direct docking supported
|
|
E3L031948
BDB031948
|
BDBM636719
Cn1ncnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]1c1ccc(OC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1
|
C31H24F4N8O4 648.577000 |
AROUQFRRWYAJHE-QRQMUESOSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM636719
|
Local ready
Direct docking supported
|
|
E3L031949
BDB031949
|
BDBM636720
Cn1ncnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]1c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1
|
C32H23F4N9O2S 673.656000 |
NHTFNTYBBURGHS-DQEYMECFSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM636720
|
Local ready
Direct docking supported
|
|
E3L031950
BDB031950
|
BDBM636721
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
|
C34H28F4N6O3S 676.696000 |
CHWBVGUNUQRUHT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM636721
|
Local ready
Direct docking supported
|
|
E3L031951
BDB031951
|
BDBM636722
C[C@](O)(CS(=O)(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
|
C33H29F4N5O6S 699.683000 |
QOKRGHZZWOEZGQ-YTTGMZPUSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM636722; PubChem:CID155285924
|
Local ready
Direct docking supported
|
|
E3L031952
BDB031952
|
BDBM636723
C[C@](O)(COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
|
C33H29F4N5O5 651.617000 |
TVOBRCWLURXJSE-YTTGMZPUSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM636723; PubChem:CID155285986
|
Local ready
Direct docking supported
|
|
E3L031953
BDB031953
|
BDBM636724
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
|
C31H24F4N6O3S 636.631000 |
SYOHFHPKBUPMJS-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM636724; PubChem:CID155285948
|
Local ready
Direct docking supported
|
|
E3L031954
BDB031954
|
BDBM636725
CC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=O)N1CCNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
|
C30H24F4N6O6 640.550000 |
NIOMTPKIOLNRTQ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM636725; PubChem:CID155285972
|
Local ready
Direct docking supported
|
|
E3L031955
BDB031955
|
BDBM636726
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
|
C31H24F4N6O4 620.563000 |
RCNMQXVWWXSESA-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM636726; PubChem:CID155285946
|
Local ready
Direct docking supported
|
|
E3L031956
BDB031956
|
BDBM636727
CC/C(=C(/c1ccc(OCCCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F
|
C49H45ClF2N6O4 855.386000 |
KNAIHOJCNBJITI-XDRPERJMSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM636727; PubChem:CID155285935
|
Local ready
Direct docking supported
|
|
E3L031957
BDB031957
|
BDBM636728
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCCCC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2F)N1CC(C)(C)F
|
C48H50F4N6O4 850.958000 |
FLRGLOIDZGCIQJ-DPJMWLGRSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM636728
|
Local ready
Direct docking supported
|
|
E3L031958
BDB031958
|
BDBM636729
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2F)N1CC(C)(C)F
|
C44H44F4N6O3 780.867000 |
BOXWADIBYCSRCW-DMSFNOBKSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM636729
|
Local ready
Direct docking supported
|
|
E3L031959
BDB031959
|
BDBM636730
CC/C(=C(/c1ccc(OCCCCCCN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F
|
C49H47ClF2N6O3 841.403000 |
VIJNLQXJSHLTCN-GSZZHRNKSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM636730; PubChem:CID155285973
|
Local ready
Direct docking supported
|
|
E3L031960
BDB031960
|
BDBM636731
CC/C(=C(/c1ccc(OCCCOCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F
|
C48H43ClF2N6O5 857.358000 |
PPLKPFGRKQMGRE-YSYMSCJYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM636731
|
Local ready
Direct docking supported
|