| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L058961
BDB058961
|
BDBM50520026
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2nc(-c3ccc4[nH]ccc4c3)nc(N3CCOCC3)n2)CC1
|
C35H32FN9O3 645.699000 |
NUSUZBNCZDEMNE-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50520026; PubChem:CID155543234
|
Local ready
Direct docking supported
|
|
E3L058962
BDB058962
|
BDBM50520027
Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cc1
|
C33H32FN9O3 621.677000 |
OPKNMHGENLTFEX-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50520027; PubChem:CID155513562
|
Local ready
Direct docking supported
|
|
E3L058963
BDB058963
|
BDBM50520028
Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
|
C32H29FN8O3 592.635000 |
JZCAEMQAGFOICW-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50520028; PubChem:CID155555707
|
Local ready
Direct docking supported
|
|
E3L058964
BDB058964
|
BDBM50520029
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2c(nc(-c3cccc4[nH]ccc34)nc2N2CCOCC2)C1
|
C35H30FN7O3 615.669000 |
XCULREABYDORQQ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50520029; PubChem:CID155569079
|
Local ready
Direct docking supported
|
|
E3L058965
BDB058965
|
BDBM50520030
Nc1cc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)ccc1F
|
C33H31F2N9O3 639.667000 |
GVYMJINRDOCUNO-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50520030; PubChem:CID155511904
|
Local ready
Direct docking supported
|
|
E3L058966
BDB058966
|
BDBM50520031
Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)c(F)c1
|
C33H31F2N9O3 639.667000 |
AVOBSJNOVKNJNP-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50520031; PubChem:CID155512189
|
Local ready
Direct docking supported
|
|
E3L058967
BDB058967
|
BDBM50520032
Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cn1
|
C32H31FN10O3 622.665000 |
LVUBLVHQRWQIFH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50520032; PubChem:CID155555515
|
Local ready
Direct docking supported
|
|
E3L058968
BDB058968
|
BDBM50520033
Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cn1
|
C31H30FN11O3 623.653000 |
XEBAVJCPTDOUIT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50520033; PubChem:CID155528423
|
Local ready
Direct docking supported
|
|
E3L058969
BDB058969
|
BDBM50520034
Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cn1
|
C33H30F4N10O3 690.662000 |
QEEHFLKQODURKT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50520034; PubChem:CID155551208
|
Local ready
Direct docking supported
|
|
E3L058970
BDB058970
|
BDBM50520035
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)CC1
|
C34H31FN10O3 646.687000 |
QBECCWNXJQTRHP-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50520035; PubChem:CID155528446
|
Local ready
Direct docking supported
|
|
E3L058971
BDB058971
|
BDBM50520036
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2nc(-c3cccc4[nH]ccc34)nc(N3CCOCC3)n2)CC1
|
C35H32FN9O3 645.699000 |
ZBAXELGETHXFPG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50520036; PubChem:CID155512651
|
Local ready
Direct docking supported
|
|
E3L058972
BDB058972
|
Parp/PI3K-IN-1
Nc1cc(C(F)(F)F)c(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
|
C33H28F4N8O3 660.632000 |
LIQDGVXNWJAUNO-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50520037; PubChem:CID146014481
|
Local ready
Direct docking supported
|
|
E3L058973
BDB058973
|
BDBM50520038
Nc1cc(C(F)(F)F)c(-c2cc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)nc(N3CCOCC3)n2)cn1
|
C34H31F4N9O3 689.674000 |
HROJOEXOVRGYRB-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50520038; PubChem:CID155531582
|
Local ready
Direct docking supported
|
|
E3L058974
BDB058974
|
BDBM50520039
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2c(nc(-c3cccc4[nH]ncc34)nc2N2CCOCC2)C1
|
C34H29FN8O3 616.657000 |
RGEGQSNDVNAPBM-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50520039; PubChem:CID155546205
|
Local ready
Direct docking supported
|
|
E3L058975
BDB058975
|
BDBM50520040
Nc1ncc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
|
C31H28FN9O3 593.623000 |
CRTCKATZPLYUCW-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50520040; PubChem:CID155513410
|
Local ready
Direct docking supported
|
|
E3L058976
BDB058976
|
BDBM50520041
Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cc1C(F)(F)F
|
C33H30F4N10O3 690.662000 |
AZDSMOBTQKLSNQ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50520041; PubChem:CID155518789
|
Local ready
Direct docking supported
|
|
E3L058977
BDB058977
|
BDBM50520042
Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cc1F
|
C33H31F2N9O3 639.667000 |
FWPWZSSWINQBHB-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50520042; PubChem:CID155562814
|
Local ready
Direct docking supported
|
|
E3L058978
BDB058978
|
BDBM50520043
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2nc(-c3ccc4cn[nH]c4c3)nc(N3CCOCC3)n2)CC1
|
C34H31FN10O3 646.687000 |
FMWMCQQWSGHKLT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50520043; PubChem:CID155543524
|
Local ready
Direct docking supported
|
|
E3L058979
BDB058979
|
BDBM50520049
N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N2
|
C69H93ClN18O22S2 1626.194000 |
KKRGXDSPEUYYKM-XIQIEEFNSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50520049; PubChem:CID155558248
|
Local ready
Direct docking supported
|
|
E3L058980
BDB058980
|
BDBM50520052
N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N2
|
C69H93IN18O22S2 1717.645000 |
SVSJASXLAQMOSX-XIQIEEFNSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50520052; PubChem:CID155556110
|
Local ready
Direct docking supported
|