| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L048861
BDB048861
|
BDBM50220872
O=c1[nH]c(N2CCC(N3CC=C(c4ccccc4)CC3)C2)nc2ccccc12
|
C23H24N4O 372.472000 |
GMELGVOWUOVYSE-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50220872; PubChem:CID135530844
|
Local ready
Direct docking supported
|
|
E3L048862
BDB048862
|
BDBM50220873
O=c1[nH]c(C2=C[C@H](N3CCC(c4ccc(F)cc4)CC3)CC2)nc2c(Cl)cccc12
|
C24H23ClFN3O 423.919000 |
QQGFRGBWSWSPDS-LJQANCHMSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50220873; PubChem:CID136104477
|
Local ready
Direct docking supported
|
|
E3L048863
BDB048863
|
BDBM50220874
O=c1[nH]c(C2=CC(N3CC=C(c4ccc(F)cc4)CC3)CC2)nc2c(Cl)cccc12
|
C24H21ClFN3O 421.903000 |
MCEUIALTZODGFY-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50220874; PubChem:CID135530863
|
Local ready
Direct docking supported
|
|
E3L048864
BDB048864
|
BDBM50220875
Cc1cccc2c(=O)[nH]c(C3=CC(N4CC=C(c5ccc(F)cc5)CC4)CC3)nc12
|
C25H24FN3O 401.485000 |
AHSJHFVRKREMRT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50220875; PubChem:CID135423306
|
Local ready
Direct docking supported
|
|
E3L048865
BDB048865
|
BDBM50220876
O=c1[nH]c(C2=C[C@@H](N3CCC(c4ccc(F)cc4)CC3)CC2)nc2c(Cl)cccc12
|
C24H23ClFN3O 423.919000 |
QQGFRGBWSWSPDS-IBGZPJMESA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50220876; PubChem:CID136104478
|
Local ready
Direct docking supported
|
|
E3L048866
BDB048866
|
BDBM50220877
Cc1cccc2c(=O)[nH]c(CCCN3CC=C(c4ccc(Cl)cc4)CC3)nc12
|
C23H24ClN3O 393.918000 |
OPSYTLDVTCEVQR-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50220877; PubChem:CID136104479
|
Local ready
Direct docking supported
|
|
E3L048867
BDB048867
|
BDBM50220878
Cc1cccc2c(=O)[nH]c(C3=CC(N4CCN(c5ccc(Cl)cc5)CC4)CC3)nc12
|
C24H25ClN4O 420.944000 |
QJKXVFJNFCANON-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50220878; PubChem:CID135529360
|
Local ready
Direct docking supported
|
|
E3L048868
BDB048868
|
BDBM50220879
O=c1[nH]c(CCCN2CCC(c3ccc(F)cc3)CC2)nc2c(Cl)cccc12
|
C22H23ClFN3O 399.897000 |
NDFQKILREVNCLZ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50220879; PubChem:CID136104480
|
Local ready
Direct docking supported
|
|
E3L048869
BDB048869
|
BDBM50220880
Cc1cccc2c(=O)[nH]c(C3=CC(N4CCC(c5ccc(F)cc5)CC4)CC3)nc12
|
C25H26FN3O 403.501000 |
FKBRAGVUNJQNJG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50220880; PubChem:CID136104481
|
Local ready
Direct docking supported
|
|
E3L048870
BDB048870
|
BDBM50220881
O=c1[nH]c(N2CC(N3CC=C(c4ccccc4)CC3)C2)nc2ccccc12
|
C22H22N4O 358.445000 |
YMVILPWHYPJIRX-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50220881; PubChem:CID135486056
|
Local ready
Direct docking supported
|
|
E3L048871
BDB048871
|
BDBM50220882
O=c1[nH]c(C2=CC(N3CC=C(c4ccc(F)cc4)CC3)CC2)nc2ccccc12
|
C24H22FN3O 387.458000 |
QXUCMOLLZKKAIW-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50220882; PubChem:CID135522325
|
Local ready
Direct docking supported
|
|
E3L048872
BDB048872
|
BDBM50220883
O=c1[nH]c(C2=CC(N3CCN(c4ccc(F)cc4)CC3)CC2)nc2c(Cl)cccc12
|
C23H22ClFN4O 424.907000 |
GPGHAEZSQYYSDX-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50220883; PubChem:CID135493261
|
Local ready
Direct docking supported
|
|
E3L048873
BDB048873
|
BDBM50221432
CC1CCN(c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1
|
C19H19NO3S 341.432000 |
JETQDUBHADSBQE-UHFFFAOYSA-N | P38398 | Breast cancer type 1 susceptibility protein |
BindingDB, PubChem
BindingDB:BDBM50221432; PubChem:CID24747248
|
Local ready
Direct docking supported
|
|
E3L048874
BDB048874
|
BDBM50221433
NC(=O)C1CCN(c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1
|
C19H18N2O4S 370.430000 |
WYQHHTXIRZSJFZ-UHFFFAOYSA-N | P38398 | Breast cancer type 1 susceptibility protein |
BindingDB, PubChem
BindingDB:BDBM50221433; PubChem:CID24747263
|
Local ready
Direct docking supported
|
|
E3L048875
BDB048875
|
3-(4-Benzylpiperidin-1-yl)-10,10-dioxothioxanthen-9-one
O=C1c2ccccc2S(=O)(=O)c2cc(N3CCC(Cc4ccccc4)CC3)ccc21
|
C25H23NO3S 417.530000 |
SNBVDJJFZVGXAL-UHFFFAOYSA-N | P38398 | Breast cancer type 1 susceptibility protein |
BindingDB, PubChem
BindingDB:BDBM50221434; PubChem:CID23661657
|
Local ready
Direct docking supported
|
|
E3L048876
BDB048876
|
BDBM50222201
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](O)C(C)C)C(C)C
|
C26H41N3O6 491.629000 |
PSHMHCYCCLTPFH-MYGLTJDJSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50222201; PubChem:CID118718871
|
Local ready
Direct docking supported
|
|
E3L048877
BDB048877
|
BDBM50222202
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](O)CC(C)C)C(C)C
|
C27H43N3O6 505.656000 |
HTBYANKKRDNHDQ-GPJHCHHRSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50222202; PubChem:CID118718870
|
Local ready
Direct docking supported
|
|
E3L048878
BDB048878
|
BDBM50222913
CC(C)NCc1ccc(Nc2cc(-c3ccc(-c4ccc(O)cc4O)cc3)n[nH]2)cc1
|
C25H26N4O2 414.509000 |
MYHOUKHXSVKHBA-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50222913; PubChem:CID135431661
|
Local ready
Direct docking supported
|
|
E3L048879
BDB048879
|
16-Hydroxydehydro-thyrsiferol
C=C([C@@H](O)C[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1)[C@H]1CC[C@H]2O[C@@H]([C@]3(C)CC[C@@H](Br)C(C)(C)O3)CC[C@]2(C)O1
|
C30H51BrO7 603.635000 |
KTOZPNYVCJGXGK-KBOVLUHGSA-N | Q15257 | Serine/threonine-protein phosphatase 2A activator |
BindingDB, PubChem
BindingDB:BDBM50222936; PubChem:CID10326288
|
Local ready
Direct docking supported
|
|
E3L048880
BDB048880
|
BDBM50222937
CC(C)(O)[C@H]1CC[C@](C)([C@@H](O)CC[C@](O)(CO)C2=CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)O1
|
C30H51BrO8 619.634000 |
BTRUPJNJODXUNZ-FXHFSRJKSA-N | Q15257 | Serine/threonine-protein phosphatase 2A activator |
BindingDB
BindingDB:BDBM50222937
|
Local ready
Direct docking supported
|