| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L002641
BDB002641
|
BDBM45510
COC(=O)c1sccc1NC(=O)/C=C/c1c(Cl)cccc1Cl
|
C15H11Cl2NO3S 356.230000 |
WFJSYTNCVIRTKT-AATRIKPKSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM45510; PubChem:CID998138
|
Local ready
Direct docking supported
|
|
E3L002642
BDB002642
|
BDBM45511
COc1cccc(C=Nn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)c1OC
|
C23H19N5O4S2 493.570000 |
NLGTUEHPOCXZNF-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB
BindingDB:BDBM45511
|
Local ready
Direct docking supported
|
|
E3L002643
BDB002643
|
BDBM45512
CCOC(=O)CSc1nnc(NC(=O)c2ccc(F)cc2)[nH]1
|
C13H13FN4O3S 324.337000 |
XSOYOULBWYMABG-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM45512; PubChem:CID3730313
|
Local ready
Direct docking supported
|
|
E3L002644
BDB002644
|
BDBM45513
Cc1cccc(C(=O)ON=C2CCS(=O)(=O)c3sccc32)c1
|
C15H13NO4S2 335.406000 |
NTMKNFQVFJKHQJ-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB
BindingDB:BDBM45513
|
Local ready
Direct docking supported
|
|
E3L002645
BDB002645
|
BDBM45514
CCOC(=O)C[n+]1c(C)sc2ccc(OC)cc21
|
C13H16NO3S+ 266.342000 |
HXZISDJOJKSRSG-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM45514; PubChem:CID3108938
|
Local ready
Direct docking supported
|
|
E3L002646
BDB002646
|
BDBM45515
Cc1ccc(CN=Nc2nc3ccc(Cl)cc3[nH]2)o1
|
C13H11ClN4O 274.711000 |
MIIOTYGZBGESKG-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM45515; PubChem:CID136494420
|
Local ready
Direct docking supported
|
|
E3L002647
BDB002647
|
BDBM45516
Cc1ccc(C(=O)NCCNc2ccc(Cl)cc2[N+](=O)[O-])o1
|
C14H14ClN3O4 323.736000 |
FYZKTBZTLDBJBM-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM45516; PubChem:CID2864300
|
Local ready
Direct docking supported
|
|
E3L002648
BDB002648
|
BDBM45517
O=C(CN(Cc1cccs1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1
|
C21H22N4O3S2 442.566000 |
ZPVRVGRPRCCHFM-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM45517; PubChem:CID3205311
|
Local ready
Direct docking supported
|
|
E3L002649
BDB002649
|
BDBM45518
O=C(CN(C(=O)c1ccccc1Cl)C1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1
|
C21H21Cl2N3O4 450.322000 |
MWXFTOXDRVAKHI-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM45518; PubChem:CID1117368
|
Local ready
Direct docking supported
|
|
E3L002650
BDB002650
|
BDBM45519
Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3ccccc3n2)c(C)c1
|
C28H24N4O4S 512.591000 |
COFXHMAGNCARMW-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM45519; PubChem:CID1011349
|
Local ready
Direct docking supported
|
|
E3L002651
BDB002651
|
BDBM45520
O=C(NC1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1)c1ccccc1F
|
C25H22FN3O2S 447.535000 |
SRTIJFGIXUBGAF-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM45520; PubChem:CID3218494
|
Local ready
Direct docking supported
|
|
E3L002652
BDB002652
|
BDBM45521
Cc1cc(OC(=O)c2ccc(Cl)cc2Cl)nc(C)n1
|
C13H10Cl2N2O2 297.141000 |
KVWGWLYVGGZBSZ-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM45521; PubChem:CID1476061
|
Local ready
Direct docking supported
|
|
E3L002653
BDB002653
|
BDBM45522
CCOC(=O)C(C(=O)NCc1cccc(OC)c1)c1ncc(C(F)(F)F)cc1Cl
|
C19H18ClF3N2O4 430.810000 |
CXDSUTPRHKIHHA-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM45522; PubChem:CID3715060
|
Local ready
Direct docking supported
|
|
E3L002654
BDB002654
|
BDBM45523
CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1cccc(Cl)c1
|
C13H13ClN2O4S2 360.844000 |
CHPCYGXMUWOUBN-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM45523; PubChem:CID3738890
|
Local ready
Direct docking supported
|
|
E3L002655
BDB002655
|
BDBM45524
Cc1ccccc1Cn1cnc2c(NS(C)(=O)=O)c(C)c(C)cc21
|
C18H21N3O2S 343.452000 |
LUPCQHWBVTUKBT-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM45524; PubChem:CID1479115
|
Local ready
Direct docking supported
|
|
E3L002656
BDB002656
|
BDBM45525
CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1ccc(Cl)c(Cl)c1
|
C13H12Cl2N2O4S2 395.289000 |
FTEBNUHKCHOBIO-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM45525; PubChem:CID3830300
|
Local ready
Direct docking supported
|
|
E3L002657
BDB002657
|
BDBM45527
Cc1cc(=O)oc2cc(OC(=O)CCN3C(=O)c4ccccc4C3=O)ccc12
|
C21H15NO6 377.352000 |
CNXFUCHWWVCFBK-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM45527; PubChem:CID1184687
|
Local ready
Direct docking supported
|
|
E3L002658
BDB002658
|
BDBM45528
Cc1ccc(-c2nn(-c3ccccc3)cc2C=NNS(=O)(=O)c2ccccc2)cc1
|
C23H20N4O2S 416.506000 |
ZSVXXHYMGRQADR-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB
BindingDB:BDBM45528
|
Local ready
Direct docking supported
|
|
E3L002659
BDB002659
|
(4-Nitrosoanilino) 4-methylbenzoate
Cc1ccc(C(=O)ONc2ccc(N=O)cc2)cc1
|
C14H12N2O3 256.261000 |
YVDXTELTYFBBQL-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM45529; PubChem:CID885280
|
Local ready
Direct docking supported
|
|
E3L002660
BDB002660
|
BDBM45530
CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1
|
C14H13N3O5S2 367.408000 |
JBEDJYDIYZFRRT-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM45530; PubChem:CID2293443
|
Local ready
Direct docking supported
|