| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L051541
BDB051541
|
BDBM50304222
COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)c2cc1OCCCN1CCN(C)CC1
|
C30H31ClN6O2S 575.138000 |
ZGTHJDQZGGIPLL-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50304222; PubChem:CID46225641
|
Local ready
Direct docking supported
|
|
E3L051542
BDB051542
|
BDBM50304223
COc1cc2ncnc(Nc3ccc(-c4nc5cc(Cl)ccc5s4)cc3)c2cc1OCCCN1CCN(C)CC1
|
C30H31ClN6O2S 575.138000 |
WCRYRBRNFCXTTR-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50304223; PubChem:CID46225648
|
Local ready
Direct docking supported
|
|
E3L051543
BDB051543
|
BDBM50304224
COc1cc2ncnc(Nc3ccc(-c4nc5cc(C(F)(F)F)ccc5s4)cc3)c2cc1OCCCN1CCN(C)CC1
|
C31H31F3N6O2S 608.690000 |
AXMDZPQSJQHLHJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50304224; PubChem:CID46225649
|
Local ready
Direct docking supported
|
|
E3L051544
BDB051544
|
BDBM50304225
COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OCCCN1CCN(C)CC1
|
C30H32N6O2S 540.693000 |
DWCZEZXJZXJTHE-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50304225; PubChem:CID46225635
|
Local ready
Direct docking supported
|
|
E3L051545
BDB051545
|
BDBM50304226
COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3C)c2cc1OCCCN1CCN(C)CC1
|
C31H34N6O2S 554.720000 |
DXQXEQLCDPJFHI-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50304226; PubChem:CID46225658
|
Local ready
Direct docking supported
|
|
E3L051546
BDB051546
|
BDBM50304565
O=c1[nH]c2c(nc3cc(Cl)ccn32)c2ccccc12
|
C14H8ClN3O 269.691000 |
SOOIBVIVGQQXKC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50304565; PubChem:CID46225772
|
Local ready
Direct docking supported
|
|
E3L051547
BDB051547
|
BDBM50304566
Cc1cc(C)n2c(c1)nc1c3ccccc3c(=O)[nH]c12
|
C16H13N3O 263.300000 |
ZDABXFUNGSDQRN-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50304566; PubChem:CID46225777
|
Local ready
Direct docking supported
|
|
E3L051548
BDB051548
|
6H-Pyrimido[4'',3'':1,2]imidazo[5,4-c]isoquinolin-5-one
O=c1[nH]c2c(nc3cnccn32)c2ccccc12
|
C13H8N4O 236.234000 |
DYAZPVTUJDWMKF-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50304567; PubChem:CID46225795
|
Local ready
Direct docking supported
|
|
E3L051549
BDB051549
|
6H-Pyrimido[1'',2'':1,2]imidazo[5,4-c]isoquinolin-5-one
O=c1[nH]c2c(nc3ncccn32)c2ccccc12
|
C13H8N4O 236.234000 |
ZREWYLZFFAQUQO-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50304568; PubChem:CID46225796
|
Local ready
Direct docking supported
|
|
E3L051550
BDB051550
|
6H-Naphto[2'',1'':1,2]imidazo[5,4-c]isoquinolin-5-one
O=c1[nH]c2c(nc3c4ccccc4ccn32)c2ccccc12
|
C18H11N3O 285.306000 |
RARIGSUTWNWABP-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50304569; PubChem:CID46225797
|
Local ready
Direct docking supported
|
|
E3L051551
BDB051551
|
BDBM50304570
Cc1ccn2c(n1)nc1c3ccccc3c(=O)[nH]c12
|
C14H10N4O 250.261000 |
DPJGQPSYBWEMHW-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50304570; PubChem:CID46225807
|
Local ready
Direct docking supported
|
|
E3L051552
BDB051552
|
BDBM50304571
COc1cc2nc3c4ccccc4c(=O)[nH]c3n2cn1
|
C14H10N4O2 266.260000 |
GYKBNNSJFMLXTA-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50304571; PubChem:CID46225808
|
Local ready
Direct docking supported
|
|
E3L051553
BDB051553
|
BDBM50304572
O=c1[nH]c2c(nc3cc(S(=O)(=O)NCCCN4CCOCC4)ccn32)c2ccccc12
|
C21H23N5O4S 441.513000 |
HJPDEFDJLREYSZ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50304572; PubChem:CID46225765
|
Local ready
Direct docking supported
|
|
E3L051554
BDB051554
|
Pyrido[2',1':2,3]imidazo[4,5-c]isoquinolin-5(6H)-one
O=c1[nH]c2c(nc3ccccn32)c2ccccc12
|
C14H9N3O 235.246000 |
ZQOPGDMQHHFSBA-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50304573; PubChem:CID13815303
|
Local ready
Direct docking supported
|
|
E3L051555
BDB051555
|
BDBM50304574
Cc1cccn2c1nc1c3ccccc3c(=O)[nH]c12
|
C15H11N3O 249.273000 |
CRVJPGRMLNHQLC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50304574; PubChem:CID46225801
|
Local ready
Direct docking supported
|
|
E3L051556
BDB051556
|
BDBM50304575
Cc1ccn2c(c1)nc1c3ccccc3c(=O)[nH]c12
|
C15H11N3O 249.273000 |
JEDKTAGQILYLBM-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50304575; PubChem:CID44603416
|
Local ready
Direct docking supported
|
|
E3L051557
BDB051557
|
BDBM50304576
Cc1ccc2nc3c4ccccc4c(=O)[nH]c3n2c1
|
C15H11N3O 249.273000 |
NESVGLWWFBOVIY-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50304576; PubChem:CID46225802
|
Local ready
Direct docking supported
|
|
E3L051558
BDB051558
|
BDBM50304577
Cc1cccc2nc3c4ccccc4c(=O)[nH]c3n12
|
C15H11N3O 249.273000 |
HTKOKKOVQKATLA-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50304577; PubChem:CID46225750
|
Local ready
Direct docking supported
|
|
E3L051559
BDB051559
|
BDBM50304578
O=c1[nH]c2c(nc3ccc(Cl)cn32)c2ccccc12
|
C14H8ClN3O 269.691000 |
JPTNPSZJDHEUFK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50304578; PubChem:CID46225751
|
Local ready
Direct docking supported
|
|
E3L051560
BDB051560
|
BDBM50304579
O=c1[nH]c2c(nc3ccc(Br)cn32)c2ccccc12
|
C14H8BrN3O 314.142000 |
OPTGOUFKZKDZIP-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50304579; PubChem:CID46225752
|
Local ready
Direct docking supported
|