| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L001701
BDB001701
|
4-Chloro-2-nitrobenzenesulfonamide
NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
|
C6H5ClN2O4S 236.636000 |
QOQQUXGKXVOXTH-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM33007; PubChem:CID83773
|
Local ready
Direct docking supported
|
|
E3L001702
BDB001702
|
BDBM33011
COc1ccc(C=NNC(=O)CCn2cnc3ccccc32)cc1
|
C18H18N4O2 322.368000 |
NEXBEGNBBBAVQC-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB
BindingDB:BDBM33011
|
Local ready
Direct docking supported
|
|
E3L001703
BDB001703
|
BDBM33013
O=C(NCc1ccc2c3c(cccc13)C(=O)N2)c1cccs1
|
C17H12N2O2S 308.362000 |
FYEMGAFBYLDQQO-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM33013; PubChem:CID696714
|
Local ready
Direct docking supported
|
|
E3L001704
BDB001704
|
BDBM33015
Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)s1
|
C21H25N3O5S 431.514000 |
KSUFKQATAFTZBP-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM33015; PubChem:CID4876113
|
Local ready
Direct docking supported
|
|
E3L001705
BDB001705
|
N2,N2-di(4-methoxybenzyl)thiophene-2-carboxamide
COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)c2cccs2)cc1
|
C21H21NO3S 367.470000 |
UIPKGYJCFIYFAO-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM33032; PubChem:CID2741087
|
Local ready
Direct docking supported
|
|
E3L001706
BDB001706
|
BDBM33034
COc1ccccc1CC(=O)NCc1csc(-c2cccs2)n1
|
C17H16N2O2S2 344.461000 |
HGDLUUABXYNYJN-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM33034; PubChem:CID2738815
|
Local ready
Direct docking supported
|
|
E3L001707
BDB001707
|
BDBM33066
CN(C)c1ncc(C2=C(Cl)C(=O)C(N3CCCC3)=C(Cl)C2=O)s1
|
C15H15Cl2N3O2S 372.277000 |
FWYHMWQCWYBONJ-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM33066; PubChem:CID1002248
|
Local ready
Direct docking supported
|
|
E3L001708
BDB001708
|
BDBM33075
O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
|
C24H14F3N3O3 449.388000 |
UMGISNJCVZPSLJ-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM33075; PubChem:CID1331611
|
Local ready
Direct docking supported
|
|
E3L001709
BDB001709
|
BDBM33091
O=C1C=CC(C=NNC(=O)C(=Cc2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)C(O)=C1O
|
C23H18N4O7 462.418000 |
CZPULDHRXSKUKT-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB
BindingDB:BDBM33091
|
Local ready
Direct docking supported
|
|
E3L001710
BDB001710
|
BDBM33104
O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccccc1
|
C19H13NO4 319.316000 |
QGXPDOSREJVCFW-ZRDIBKRKSA-N | Q9BQA1 | Protein arginine N-methyltransferase 5 |
BindingDB, PubChem
BindingDB:BDBM33104; PubChem:CID5334380
|
Local ready
Direct docking supported
|
|
E3L001711
BDB001711
|
BDBM33127
Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl
|
C24H17ClN2O3 416.864000 |
ZABGJWMVDAAMRY-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM33127; PubChem:CID5082182
|
Local ready
Direct docking supported
|
|
E3L001712
BDB001712
|
BDBM33142
O=C(NC1=C(Nc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O)c1ccccc1
|
C23H15ClN2O3 402.837000 |
XGOQZHCTKBHLGV-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM33142; PubChem:CID4112523
|
Local ready
Direct docking supported
|
|
E3L001713
BDB001713
|
5-Methoxy-2-methylnaphthalene-1,4-dione
COc1cccc2c1C(=O)C=C(C)C2=O
|
C12H10O3 202.209000 |
ITNOIFSYUBMQKB-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM33147; PubChem:CID185478
|
Local ready
Direct docking supported
|
|
E3L001714
BDB001714
|
BDBM33159
O=C(NC1=C(NC2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O)c1ccccc1
|
C21H18N2O5S 410.451000 |
XXPFGRVEANGYDQ-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM33159; PubChem:CID4654931
|
Local ready
Direct docking supported
|
|
E3L001715
BDB001715
|
BDBM33162
O=[N+]([O-])c1ccc(N=NCc2ccc(O)c(O)c2O)c(S(=O)(=O)N2CCOCC2)c1
|
C17H18N4O8S 438.418000 |
APSAALPDGKNYKM-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM33162; PubChem:CID91896174
|
Local ready
Direct docking supported
|
|
E3L001716
BDB001716
|
BDBM33184
Cc1cc(C)c(S(=O)(=O)N=C2C=C(SCC(=O)O)C(=O)c3ccccc32)cc1C
|
C21H19NO5S2 429.519000 |
WJQLAUVNAMWXSJ-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB
BindingDB:BDBM33184
|
Local ready
Direct docking supported
|
|
E3L001717
BDB001717
|
BDBM33185
O=C(O)c1ccc(NC2=CC(=NS(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1
|
C23H16N2O5S 432.457000 |
FKIZXQTYONDVEX-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB
BindingDB:BDBM33185
|
Local ready
Direct docking supported
|
|
E3L001718
BDB001718
|
BDBM33283
CCCc1c(OCCCCOc2cccc(CC(=O)O)c2)ccc2c(-c3ccccc3)noc12
|
C28H29NO5 459.542000 |
SUBJAJAOVHMPAV-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM33283; PubChem:CID11753952
|
Local ready
Direct docking supported
|
|
E3L001719
BDB001719
|
BDBM33284
Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
|
C26H26N2O3 414.505000 |
QPJVYLQOALFBLJ-DEOSSOPVSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM33284; PubChem:CID24963031
|
Local ready
Direct docking supported
|
|
E3L001720
BDB001720
|
Phenylpropanoic acid derivative, 17a
Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2ccsc2)cc1
|
C26H25NO3S 431.557000 |
QGGKTJRXTNLFPW-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM33285; PubChem:CID44246273
|
Local ready
Direct docking supported
|