| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L048241
BDB048241
|
BDBM50197607
CC(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
|
C23H18N4O3S 430.489000 |
KWDPLAMGADHVLV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50197607; PubChem:CID44440331
|
Local ready
Direct docking supported
|
|
E3L048242
BDB048242
|
BDBM50197608
O=C(CBr)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C19H13BrN2O3 397.228000 |
ZULPVLJMGLAURI-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50197608; PubChem:CID10157622
|
Local ready
Direct docking supported
|
|
E3L048243
BDB048243
|
BDBM50197609
NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
|
C21H16N4O2S 388.452000 |
JZYNWHRFWFSKBO-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50197609; PubChem:CID44440329
|
Local ready
Direct docking supported
|
|
E3L048244
BDB048244
|
BDBM50197610
CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C19H14N2O3 318.332000 |
JHEIOMRPOHPNOC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50197610; PubChem:CID9944838
|
Local ready
Direct docking supported
|
|
E3L048245
BDB048245
|
BDBM50197611
CCC(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
|
C24H20N4O3S 444.516000 |
NKJICQZOBWCZOQ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50197611; PubChem:CID44440332
|
Local ready
Direct docking supported
|
|
E3L048246
BDB048246
|
BDBM50197627
CN1CCN(C(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
|
C21H21ClN4O2S 428.945000 |
KZCCOJSSVNZXEE-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50197627; PubChem:CID3243445
|
Local ready
Direct docking supported
|
|
E3L048247
BDB048247
|
Aristolactam Aiiia
COc1c(O)cc2c3c(cc4ccc(O)cc4c13)NC2=O
|
C16H11NO4 281.267000 |
PFXGXKFPTAJYHV-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50197834; PubChem:CID10356352
|
Local ready
Direct docking supported
|
|
E3L048248
BDB048248
|
BDBM50197972
CNC(=O)c1ccc2[nH]c(=O)n(-c3nc4ccccc4[nH]3)c2c1
|
C16H13N5O2 307.313000 |
AJEIZTFPKQCPGI-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50197972; PubChem:CID134156859
|
Local ready
Direct docking supported
|
|
E3L048249
BDB048249
|
3-(6-methyl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-one
Cc1ccc2[nH]c(-n3c(=O)[nH]c4ccccc43)nc2c1
|
C15H12N4O 264.288000 |
GMENNASNKFXGHC-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50197973; PubChem:CID134139678
|
Local ready
Direct docking supported
|
|
E3L048250
BDB048250
|
BDBM50197976
O=c1[nH]c2ccc(O)cc2n1-c1nc2ccccc2[nH]1
|
C14H10N4O2 266.260000 |
VMXILDUBDMUMED-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50197976; PubChem:CID134143465
|
Local ready
Direct docking supported
|
|
E3L048251
BDB048251
|
BDBM50198026
CCc1ccc(/N=C2\S/C(=C\c3ccncc3)C(=O)N2CC2CCCCC2)cc1
|
C24H27N3OS 405.567000 |
WYWDUGJIRMWJAZ-BIFPGVLTSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50198026
|
Local ready
Direct docking supported
|
|
E3L048252
BDB048252
|
BDBM50198027
CCc1ccc(/N=C2\S/C(=C\c3ccnc(Nc4ccc(C(=O)O)cn4)c3)C(=O)N2C)cc1
|
C24H21N5O3S 459.531000 |
ZJQWORQRPDYKRS-KGQWDEOMSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50198027
|
Local ready
Direct docking supported
|
|
E3L048253
BDB048253
|
BDBM50198041
CCc1ccc(/N=C2\S/C(=C\c3ccncc3)C(=O)N2C)cc1
|
C18H17N3OS 323.421000 |
YFUMNIDYRFWCJZ-SOBIRXOSSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50198041
|
Local ready
Direct docking supported
|
|
E3L048254
BDB048254
|
BDBM50198042
CCc1ccc(/N=C2\S/C(=C\c3ccncc3)C(=O)N2CC)cc1
|
C19H19N3OS 337.448000 |
PGVJBYGDHBVVHX-MIZVFFBBSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50198042
|
Local ready
Direct docking supported
|
|
E3L048255
BDB048255
|
BDBM50198043
CCc1ccc(/N=C2\S/C(=C\c3ccnc(Nc4ccccc4)c3)C(=O)N2C)cc1
|
C24H22N4OS 414.534000 |
FKBMGGQMVZLHTN-ZLBPUWNPSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50198043
|
Local ready
Direct docking supported
|
|
E3L048256
BDB048256
|
BDBM50198044
CCc1ccc(/N=C2\S/C(=C\c3ccnc(Nc4ccc(-c5nnn[nH]5)cc4)c3)C(=O)N2C)cc1
|
C25H22N8OS 482.573000 |
WWPZBBQLQAEXGE-ZMSDRGEISA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50198044
|
Local ready
Direct docking supported
|
|
E3L048257
BDB048257
|
BDBM50198045
CCc1ccc(/N=C2\S/C(=C\c3ccnc(Nc4ccc(CO)cc4)c3)C(=O)N2C)cc1
|
C25H24N4O2S 444.560000 |
QXSPNZFXJSJVLX-OUGGDVFGSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50198045
|
Local ready
Direct docking supported
|
|
E3L048258
BDB048258
|
BDBM50198046
CN1C(=O)/C(=C/c2ccncc2)S/C1=N\c1ccc(C(C)(C)C)cc1
|
C20H21N3OS 351.475000 |
CRDQRDQYDCMICN-WLYMUMEZSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50198046
|
Local ready
Direct docking supported
|
|
E3L048259
BDB048259
|
BDBM50198048
CCc1ccc(/N=C2\S/C(=C\c3ccncc3)C(=O)N2CCOC)cc1
|
C20H21N3O2S 367.474000 |
NNYRUSJDMFVRJF-JHRGVAJVSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50198048
|
Local ready
Direct docking supported
|
|
E3L048260
BDB048260
|
BDBM50198049
CCCCc1ccc(/N=C2\S/C(=C\c3ccncc3)C(=O)N2C)cc1
|
C20H21N3OS 351.475000 |
AYVRDMYPJKUTLL-JHRGVAJVSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50198049
|
Local ready
Direct docking supported
|