| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L008501
BDB008501
|
c-Niraparib
NCCCN1CCC[C@@H](c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1
|
C22H27N5O 377.492000 |
QNMALODLYAPVNV-QGZVFWFLSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM209929; PubChem:CID124081212
|
Local ready
Direct docking supported
|
|
E3L008502
BDB008502
|
BDBM209930
NCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
|
C24H26FN5O3 451.502000 |
FRUXFGBYDIVMRF-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM209930; PubChem:CID176900471
|
Local ready
Direct docking supported
|
|
E3L008503
BDB008503
|
c-Rucaparib
CN(CCCN)Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
|
C22H25FN4O 380.467000 |
NTHZKOWMZPOGQQ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM209931; PubChem:CID124081214
|
Local ready
Direct docking supported
|
|
E3L008504
BDB008504
|
Veliparib
C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
|
C13H16N4O 244.298000 |
JNAHVYVRKWKWKQ-CYBMUJFWSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM209932; PubChem:CID11960529
|
Local ready
Direct docking supported
|
|
E3L008505
BDB008505
|
c-Veliparib
C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1CCCN
|
C16H23N5O 301.394000 |
TVLFDCSHZXJBOS-MRXNPFEDSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM209933; PubChem:CID124081215
|
Local ready
Direct docking supported
|
|
E3L008506
BDB008506
|
BDBM209942
CC(=O)Nc1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
|
C18H16ClN5O 353.813000 |
OXRRJTBMYSVLSJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM209942; PubChem:CID71472311
|
Local ready
Direct docking supported
|
|
E3L008507
BDB008507
|
BDBM209943
NC(=O)c1ccccc1Nc1nccc(Nc2ccccc2C(=O)O)n1
|
C18H15N5O3 349.350000 |
ZIUBLEYDJKVVAZ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM209943; PubChem:CID71453484
|
Local ready
Direct docking supported
|
|
E3L008508
BDB008508
|
2-[(4-Anilinopyrimidin-2-yl)amino]benzamide
NC(=O)c1ccccc1Nc1nccc(Nc2ccccc2)n1
|
C17H15N5O 305.341000 |
YNGWKNOAOBDQDW-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM209944; PubChem:CID124081216
|
Local ready
Direct docking supported
|
|
E3L008509
BDB008509
|
BDBM209945
O=C(O)c1ccc(Nc2nccc(Nc3ccc(F)cc3OC(F)(F)F)n2)cc1
|
C18H12F4N4O3 408.311000 |
VJCIBGLXXNCKLT-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM209945; PubChem:CID124081217
|
Local ready
Direct docking supported
|
|
E3L008510
BDB008510
|
BDBM209946
O=C(O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1O
|
C17H13ClN4O3 356.769000 |
NJMJSHFPMPOALJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM209946; PubChem:CID71449833
|
Local ready
Direct docking supported
|
|
E3L008511
BDB008511
|
BDBM209947
O=C(O)c1cccc(Nc2nccc(Nc3ccccc3Cl)n2)c1
|
C17H13ClN4O2 340.770000 |
XVEPIZHCRKNZHU-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM209947; PubChem:CID71451643
|
Local ready
Direct docking supported
|
|
E3L008512
BDB008512
|
BDBM209948
NC(O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
|
C17H16ClN5O 341.802000 |
CLAOLCARQLQZER-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM209948; PubChem:CID124081218
|
Local ready
Direct docking supported
|
|
E3L008513
BDB008513
|
BDBM209949
O=C(O)c1cccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)c1
|
C17H12ClFN4O2 358.760000 |
BVPQGHTZXKNBCD-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM209949; PubChem:CID71462371
|
Local ready
Direct docking supported
|
|
E3L008514
BDB008514
|
BDBM209950
O=C(O)c1ccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)cc1
|
C18H13F3N4O2 374.322000 |
HWNKTQTVTRXALF-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM209950; PubChem:CID71472415
|
Local ready
Direct docking supported
|
|
E3L008515
BDB008515
|
BDBM209951
NC(=O)c1ccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)cc1
|
C18H14F3N5O 373.338000 |
WTPGNNPEEJSILJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM209951; PubChem:CID60138155
|
Local ready
Direct docking supported
|
|
E3L008516
BDB008516
|
BDBM209952
CC(C(N)=O)c1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1
|
C20H18F3N5O 401.392000 |
KXPATQPDYGJJOM-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM209952; PubChem:CID124081219
|
Local ready
Direct docking supported
|
|
E3L008517
BDB008517
|
BDBM209953
FC(F)(F)c1cccc(Nc2ccnc(Nc3cccc(C(F)(F)F)c3)n2)c1
|
C18H12F6N4 398.310000 |
IBYLPBUWVRPBOA-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM209953; PubChem:CID71472473
|
Local ready
Direct docking supported
|
|
E3L008518
BDB008518
|
BDBM209954
O=C(O)c1ccccc1Nc1nccc(Nc2cccc(C(F)(F)F)c2)n1
|
C18H13F3N4O2 374.322000 |
KSTGGDNHULXWOY-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM209954; PubChem:CID71472474
|
Local ready
Direct docking supported
|
|
E3L008519
BDB008519
|
BDBM209955
NC(=O)c1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1
|
C18H14F3N5O 373.338000 |
VSGWOVAUZYBYCE-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM209955; PubChem:CID68747084
|
Local ready
Direct docking supported
|
|
E3L008520
BDB008520
|
BDBM209956
NC(=O)Cc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1
|
C19H16F3N5O 387.365000 |
BNOPTUTUOHAXGJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM209956; PubChem:CID124081220
|
Local ready
Direct docking supported
|