| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L001601
BDB001601
|
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 36b
CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
|
C36H43N5O4 609.771000 |
OXPBXFHQSIRUSU-HVSNEVFASA-N | P98170, Q13489, Q13490 | Baculoviral IAP repeat-containing protein 2, Baculoviral IAP repeat-containing protein 3, E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM32609; PubChem:CID44237069
|
Local ready
Direct docking supported
|
|
E3L001602
BDB001602
|
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 38b
CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)NCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
|
C37H46N6O4 638.813000 |
RSCZGQPLWAYMBU-PIXGQMGXSA-N | P98170, Q13489 | E3 ubiquitin-protein ligase XIAP, Baculoviral IAP repeat-containing protein 3 |
BindingDB, PubChem
BindingDB:BDBM32611; PubChem:CID44237070
|
Local ready
Direct docking supported
|
|
E3L001603
BDB001603
|
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 40b
CCNC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@H](CC)NC
|
C31H43N5O3 533.717000 |
FKBBWFBAIPDVSK-VETGFMSWSA-N | P98170, Q13489 | E3 ubiquitin-protein ligase XIAP, Baculoviral IAP repeat-containing protein 3 |
BindingDB, PubChem
BindingDB:BDBM32613; PubChem:CID44237071
|
Local ready
Direct docking supported
|
|
E3L001604
BDB001604
|
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 40d
CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
|
C36H45N5O3 595.788000 |
SJLRWHKVFCAJDF-PIXGQMGXSA-N | P98170, Q13489 | Baculoviral IAP repeat-containing protein 3, E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM32615; PubChem:CID44237072
|
Local ready
Direct docking supported
|
|
E3L001605
BDB001605
|
BDBM32665
Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccco3)cc2N)cc1
|
C15H13N3O5S 347.352000 |
RBMBACCNCLXNAF-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM32665; PubChem:CID651936
|
Local ready
Direct docking supported
|
|
E3L001606
BDB001606
|
BDBM32667
O=C(Oc1oc(-c2ccco2)nc1/C=N/c1ccccc1)c1ccoc1
|
C19H12N2O5 348.314000 |
YEUSDDRDTZYOCG-RGVLZGJSSA-N | P00748 | Coagulation factor XII |
BindingDB
BindingDB:BDBM32667
|
Local ready
Direct docking supported
|
|
E3L001607
BDB001607
|
BDBM32669
COc1ccc(C(=O)n2nc(-c3ccco3)nc2SC)cc1OC
|
C16H15N3O4S 345.380000 |
UJHCYBGLPMMJDH-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM32669; PubChem:CID976363
|
Local ready
Direct docking supported
|
|
E3L001608
BDB001608
|
BDBM32671
CSc1nc(-c2ccco2)nn1C(=O)c1cccs1
|
C12H9N3O2S2 291.357000 |
WAZLNMJDGBJWQY-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM32671; PubChem:CID976329
|
Local ready
Direct docking supported
|
|
E3L001609
BDB001609
|
N-[4-(benzotriazole-1-carbonyl)phenyl]butanamide
CCCC(=O)Nc1ccc(C(=O)n2nnc3ccccc32)cc1
|
C17H16N4O2 308.341000 |
VUWARVVMIAAMOY-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM32672; PubChem:CID2201551
|
Local ready
Direct docking supported
|
|
E3L001610
BDB001610
|
BDBM32674
O=C(c1cn(-c2ccccc2)nc1-c1ccncc1)n1nnc2ccccc21
|
C21H14N6O 366.384000 |
XKJPYUYSROHYIL-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM32674; PubChem:CID1307930
|
Local ready
Direct docking supported
|
|
E3L001611
BDB001611
|
1-(3-bromo-4-methoxybenzoyl)-1H-1,2,3-benzotriazole
COc1ccc(C(=O)n2nnc3ccccc32)cc1Br
|
C14H10BrN3O2 332.157000 |
XLPOTRXTNFLNRD-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM32675; PubChem:CID833492
|
Local ready
Direct docking supported
|
|
E3L001612
BDB001612
|
4-(3,5-dimethylbenzoyl)-4H-1,2,4-triazol-3-amine
Cc1cc(C)cc(C(=O)n2cnnc2N)c1
|
C11H12N4O 216.244000 |
DCEIJDRLZJWLKF-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM32676; PubChem:CID912604
|
Local ready
Direct docking supported
|
|
E3L001613
BDB001613
|
Furan-2-carboxylic acid 3-tetrazol-1-yl-phenyl ester
O=C(Oc1cccc(-n2cnnn2)c1)c1ccco1
|
C12H8N4O3 256.221000 |
UPEYSALMABSIQR-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM32695; PubChem:CID856198
|
Local ready
Direct docking supported
|
|
E3L001614
BDB001614
|
1-(4-Methylbenzoyl)-1H-benzotriazole
Cc1ccc(C(=O)n2nnc3ccccc32)cc1
|
C14H11N3O 237.262000 |
YOYAUIFNAMODDP-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM32696; PubChem:CID827004
|
Local ready
Direct docking supported
|
|
E3L001615
BDB001615
|
BDBM32697
CSc1nc(-c2ccco2)nn1C(=O)c1ccccc1
|
C14H11N3O2S 285.328000 |
WHPLFFUAOTXPOV-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM32697; PubChem:CID1088427
|
Local ready
Direct docking supported
|
|
E3L001616
BDB001616
|
1-Benzoyl-1H-benzotriazole
O=C(c1ccccc1)n1nnc2ccccc21
|
C13H9N3O 223.235000 |
UJEMOXPSTTXLRE-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM32701; PubChem:CID570059
|
Local ready
Direct docking supported
|
|
E3L001617
BDB001617
|
BDBM32705
Cc1ccccc1C(=O)N=c1sccn1C
|
C12H12N2OS 232.308000 |
WBNLCFOVCGUFTD-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM32705; PubChem:CID3710007
|
Local ready
Direct docking supported
|
|
E3L001618
BDB001618
|
BDBM32706
COc1cc(OC)c2c(N)c(C#N)c(C(F)(F)C(F)(F)F)nc2c1
|
C14H10F5N3O2 347.243000 |
VTLRJVJJWPDFOR-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM32706; PubChem:CID3697967
|
Local ready
Direct docking supported
|
|
E3L001619
BDB001619
|
BDBM32708
COc1cc(OC)cc(-c2nnc(SCc3cccc(C(=O)O)c3)o2)c1
|
C18H16N2O5S 372.402000 |
DJVAQDHVRRGQLI-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM32708; PubChem:CID1261055
|
Local ready
Direct docking supported
|
|
E3L001620
BDB001620
|
BDBM32709
Cc1ccc(C(=O)n2nc(-c3cccnc3)nc2N)cc1
|
C15H13N5O 279.303000 |
BIEYFOHSWAIQDF-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM32709; PubChem:CID970375
|
Local ready
Direct docking supported
|