| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L053941
BDB053941
|
BDBM50360760
Cc1nc(-c2ccc(Cl)cc2)sc1CC(=O)NC1CCCN(c2cccc(C(=O)O)c2)C1
|
C24H24ClN3O3S 469.994000 |
JIQSGYJZMOFABU-UHFFFAOYSA-N | Q07869 | Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50360760; PubChem:CID57399600
|
Local ready
Direct docking supported
|
|
E3L053942
BDB053942
|
BDBM50360921
CCN(CC)CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C23H23N3O3 389.455000 |
ZRULQYQOFNOCQL-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50360921; PubChem:CID10200345
|
Local ready
Direct docking supported
|
|
E3L053943
BDB053943
|
BDBM50360922
CN1CCN(CC(=O)c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)CC1
|
C24H24N4O3 416.481000 |
ZDCHRCLWYNIDOA-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50360922; PubChem:CID10158853
|
Local ready
Direct docking supported
|
|
E3L053944
BDB053944
|
BDBM50360923
O=C(CN1CCOCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C23H21N3O4 403.438000 |
HRIYESJFGQAVGK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50360923; PubChem:CID10135782
|
Local ready
Direct docking supported
|
|
E3L053945
BDB053945
|
BDBM50360924
O=C(CN1CCCCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C24H23N3O3 401.466000 |
JLAGYCMWCGSRDH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50360924; PubChem:CID10135674
|
Local ready
Direct docking supported
|
|
E3L053946
BDB053946
|
BDBM50360925
O=C(Cn1cncn1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C21H15N5O3 385.383000 |
IGOCWSKTDTXNEB-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50360925; PubChem:CID57392280
|
Local ready
Direct docking supported
|
|
E3L053947
BDB053947
|
BDBM50360926
CN(CC(=O)OC(C)(C)C)CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C26H27N3O5 461.518000 |
KFWVIZJMNZMAAO-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50360926; PubChem:CID57390502
|
Local ready
Direct docking supported
|
|
E3L053948
BDB053948
|
BDBM50360927
CN(CC(=O)O)CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C22H19N3O5 405.410000 |
IKBHJDLCAPXEPG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50360927; PubChem:CID57395797
|
Local ready
Direct docking supported
|
|
E3L053949
BDB053949
|
BDBM50360928
COC(=O)[C@@H]1CCCN1CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C25H23N3O5 445.475000 |
BDDOWBVVFONWSR-KRWDZBQOSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50360928
|
Local ready
Direct docking supported
|
|
E3L053950
BDB053950
|
BDBM50360929
CC(C)(C)OC(=O)[C@@H]1CCCN1CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C28H29N3O5 487.556000 |
ZRIWPTUEECWPDI-IBGZPJMESA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50360929
|
Local ready
Direct docking supported
|
|
E3L053951
BDB053951
|
BDBM50360930
O=C(CN1CCC[C@H]1C(=O)O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C24H21N3O5 431.448000 |
OZAZBQXCYMGZDD-INIZCTEOSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50360930
|
Local ready
Direct docking supported
|
|
E3L053952
BDB053952
|
Parp-1-IN-32
O=C(O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C21H16N2O5 376.368000 |
PXBGCYWEALZWAZ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50360931; PubChem:CID57399257
|
Local ready
Direct docking supported
|
|
E3L053953
BDB053953
|
BDBM50360932
CCN(CC)C(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C25H25N3O4 431.492000 |
XWLPNKSIHBKGCZ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50360932; PubChem:CID57390503
|
Local ready
Direct docking supported
|
|
E3L053954
BDB053954
|
BDBM50360933
O=C(CCC(=O)N1CCCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C25H23N3O4 429.476000 |
FGMJZIMXFWSFAS-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50360933; PubChem:CID57390504
|
Local ready
Direct docking supported
|
|
E3L053955
BDB053955
|
BDBM50360934
O=C(CCC(=O)N1CCCCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C26H25N3O4 443.503000 |
AXBPWWGIJSRLDR-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50360934; PubChem:CID57401020
|
Local ready
Direct docking supported
|
|
E3L053956
BDB053956
|
BDBM50360935
O=C(CCC(=O)N1C=CC=CC=C1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C27H21N3O4 451.482000 |
JTJQVZLHHLYEPW-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50360935; PubChem:CID57390505
|
Local ready
Direct docking supported
|
|
E3L053957
BDB053957
|
BDBM50360936
O=C(CCC(=O)N1CCOCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C25H23N3O5 445.475000 |
WRWZLXQWAVZNQR-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50360936; PubChem:CID57392281
|
Local ready
Direct docking supported
|
|
E3L053958
BDB053958
|
BDBM50360937
CC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)CC1
|
C30H32N4O6 544.608000 |
XWPAWCVIIJXLTE-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50360937
|
Local ready
Direct docking supported
|
|
E3L053959
BDB053959
|
BDBM50360938
O=C(CCC(=O)N1CCNCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C25H24N4O4 444.491000 |
CWYBOMZPIGUTEV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50360938; PubChem:CID57401022
|
Local ready
Direct docking supported
|
|
E3L053960
BDB053960
|
BDBM50360939
CC(C)(C)OC(=O)NCCNC(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C28H30N4O6 518.570000 |
KDOZELVYUHEJJB-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50360939
|
Local ready
Direct docking supported
|