| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L001981
BDB001981
|
1-[(5-Bromo-2-thienyl)sulfonyl]-4-methylpiperazine
CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
|
C9H13BrN2O2S2 325.253000 |
BFZGLUYSKKBVIJ-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM39535; PubChem:CID662157
|
Local ready
Direct docking supported
|
|
E3L001982
BDB001982
|
BDBM39715
CN1/C(=C\C=C2\N=C(c3ccc(F)cc3)OC2=O)C(C)(C)c2ccccc21
|
C22H19FN2O2 362.404000 |
DCNVMDHMCDHTGU-RRHLHDAOSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM39715; PubChem:CID2557934
|
Local ready
Direct docking supported
|
|
E3L001983
BDB001983
|
BDBM39886
O=C1CCCC2=C1C1(O)C(=O)c3ccccc3C1(O)O2
|
C15H12O5 272.256000 |
RQRSZYHVVUHFRF-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM39886; PubChem:CID2834991
|
Local ready
Direct docking supported
|
|
E3L001984
BDB001984
|
BDBM40100
Cc1ccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc1
|
C17H13BrN4S 385.290000 |
GPSPWPSEXWUAEZ-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40100; PubChem:CID1310031
|
Local ready
Direct docking supported
|
|
E3L001985
BDB001985
|
BDBM40135
CCCCCCC1=Cc2c/c(=C3/NN=C(c4ccccc4)O3)c(=O)oc2=CC1=O
|
C23H22N2O4 390.439000 |
JTSFXCSVRWDWED-RELWKKBWSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB
BindingDB:BDBM40135
|
Local ready
Direct docking supported
|
|
E3L001986
BDB001986
|
BDBM40265
Cc1ccc(N=Cc2c(O)n(-c3ccc4c(c3)OCO4)c(=O)c3ccccc23)cc1
|
C24H18N2O4 398.418000 |
LESNSXDKPWHJOO-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40265; PubChem:CID4580328
|
Local ready
Direct docking supported
|
|
E3L001987
BDB001987
|
3-Phenyl-9,10-phenanthrenedione
O=C1C(=O)c2ccc(-c3ccccc3)cc2-c2ccccc21
|
C20H12O2 284.314000 |
FYCOSPPERUDHQX-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM40313; PubChem:CID9549141
|
Local ready
Direct docking supported
|
|
E3L001988
BDB001988
|
BDBM40315
O=C(Nc1ccc(-c2nc3ccc(NC(=O)c4cccs4)cc3[nH]2)cc1)c1cccs1
|
C23H16N4O2S2 444.541000 |
ALZVAGBHXQHAIA-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM40315; PubChem:CID1160447
|
Local ready
Direct docking supported
|
|
E3L001989
BDB001989
|
BDBM40316
CCOC(=O)c1c2c(n(C)c1C)C(=O)C(=O)c1ccc(Br)cc1-2
|
C17H14BrNO4 376.206000 |
HKEXSVHEPUVAPQ-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM40316; PubChem:CID1736381
|
Local ready
Direct docking supported
|
|
E3L001990
BDB001990
|
Ethyl 4-[(3,4-dioxonaphthalen-1-yl)amino]benzoate
CCOC(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
|
C19H15NO4 321.332000 |
BJFPPILHFRTJTD-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM40319; PubChem:CID691731
|
Local ready
Direct docking supported
|
|
E3L001991
BDB001991
|
BDBM40322
O=C1C(N2CCOCC2)=C(n2nnc3ccccc32)C(=O)c2ccccc21
|
C20H16N4O3 360.373000 |
ZGIAVNDKPDSLIA-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM40322; PubChem:CID1405137
|
Local ready
Direct docking supported
|
|
E3L001992
BDB001992
|
BDBM40325
CC(C)(C)NC(=O)CN(C(=O)C1CSC(=O)C1)c1ccc2c(c1)OCCO2
|
C19H24N2O5S 392.477000 |
CITSSDVQFJTVNH-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40325; PubChem:CID644483
|
Local ready
Direct docking supported
|
|
E3L001993
BDB001993
|
BDBM40326
O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1
|
C19H18FN3O4S 403.435000 |
JCLPGYGJSIWNCO-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40326; PubChem:CID644612
|
Local ready
Direct docking supported
|
|
E3L001994
BDB001994
|
BDBM40327
COc1ccc(Cn2c(C3CC3)nc3ccc(NC(=O)C4CC4)cc3c2=O)cc1
|
C23H23N3O3 389.455000 |
FUQIDMBYRBVIOB-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40327; PubChem:CID644793
|
Local ready
Direct docking supported
|
|
E3L001995
BDB001995
|
2-(4-Phenyl-imidazol-1-yl)-acetamide
NC(=O)Cn1cnc(-c2ccccc2)c1
|
C11H11N3O 201.229000 |
AUTLEYXTEHWSER-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40328; PubChem:CID645126
|
Local ready
Direct docking supported
|
|
E3L001996
BDB001996
|
N-(4-oxo-1,3-benzothiazin-2-yl)acetamide
CC(=O)Nc1nc(=O)c2ccccc2s1
|
C10H8N2O2S 220.253000 |
IWJVWMRNUZDTCR-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40329; PubChem:CID646071
|
Local ready
Direct docking supported
|
|
E3L001997
BDB001997
|
BDBM40330
CCOCCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
|
C19H24N4O3S 388.493000 |
DNROKXMFIBSJCT-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40330; PubChem:CID646336
|
Local ready
Direct docking supported
|
|
E3L001998
BDB001998
|
BDBM40331
CCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1
|
C22H25FN6O2 424.480000 |
BLEAGDQCDRKTLY-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40331; PubChem:CID648059
|
Local ready
Direct docking supported
|
|
E3L001999
BDB001999
|
BDBM40332
COCCn1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccco1)Cc1cccs1
|
C25H26N6O3S 490.589000 |
VAFAMONLBOOCII-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40332; PubChem:CID649438
|
Local ready
Direct docking supported
|
|
E3L002000
BDB002000
|
BDBM40333
CC(C)CC(c1nnnn1Cc1ccco1)N1CCN(C2CCCC2)CC1
|
C20H32N6O 372.517000 |
URTFIYKUVXFXPK-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM40333; PubChem:CID650779
|
Local ready
Direct docking supported
|