| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L060281
BDB060281
|
BDBM50547574
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CCn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O
|
C98H165FN44O28 2426.676000 |
JKERWVUVKOWWRO-YLNUKXJCSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB
BindingDB:BDBM50547574
|
Local ready
Direct docking supported
|
|
E3L060282
BDB060282
|
BDBM50547575
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)CCn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O
|
C88H157FN48O24 2290.534000 |
OWADHXWVWKUGPZ-XYAWJDEWSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB
BindingDB:BDBM50547575
|
Local ready
Direct docking supported
|
|
E3L060283
BDB060283
|
BDBM50547576
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H]1CCn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O)C(C)C
|
C83H123FN28O26S 1980.132000 |
RIUUAFACWZQRSV-WXCSQJRNSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB
BindingDB:BDBM50547576
|
Local ready
Direct docking supported
|
|
E3L060284
BDB060284
|
BDBM50548251
COc1ccc(OC)c(/C=C/C(=O)OCc2cc(=O)c(O)co2)c1
|
C17H16O7 332.308000 |
URSGXIXRNKAMHF-ZZXKWVIFSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50548251; PubChem:CID162675634
|
Local ready
Direct docking supported
|
|
E3L060285
BDB060285
|
BDBM50548252
COc1cccc(/C=C/C(=O)OCc2cc(=O)c(O)co2)c1OC
|
C17H16O7 332.308000 |
UQNWEYIQWAHYIJ-VOTSOKGWSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50548252; PubChem:CID162661151
|
Local ready
Direct docking supported
|
|
E3L060286
BDB060286
|
BDBM50548592
Nc1nc(-c2ccccn2)nn1C(=O)Cc1ccccc1I
|
C15H12IN5O 405.199000 |
YVFPJFVEQPRRJJ-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50548592; PubChem:CID162668215
|
Local ready
Direct docking supported
|
|
E3L060287
BDB060287
|
BDBM50548593
Nc1nc(-c2ccccn2)nn1C(=O)c1ccc2ccccc2c1
|
C18H13N5O 315.336000 |
LOMJHEAYYYPWDO-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50548593; PubChem:CID162654991
|
Local ready
Direct docking supported
|
|
E3L060288
BDB060288
|
BDBM50548594
Nc1nc(-c2ccccn2)nn1C(=O)c1cccc2ccccc12
|
C18H13N5O 315.336000 |
JSYAAQWLHIRCII-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50548594; PubChem:CID162642852
|
Local ready
Direct docking supported
|
|
E3L060289
BDB060289
|
BDBM50548595
Cc1ccc(C(=O)n2nc(-c3ccccn3)nc2N)cc1C
|
C16H15N5O 293.330000 |
DZGOQOXWBUEYTK-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50548595; PubChem:CID162643031
|
Local ready
Direct docking supported
|
|
E3L060290
BDB060290
|
N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide
O=C(Nc1nc(-c2ccccn2)n[nH]1)c1ccccc1
|
C14H11N5O 265.276000 |
LDGAAMMSVIUSAT-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50548596; PubChem:CID86992066
|
Local ready
Direct docking supported
|
|
E3L060291
BDB060291
|
BDBM50548597
Nc1nc(-c2ccccn2)nn1C(=O)C1CCOCC1
|
C13H15N5O2 273.296000 |
LSZCMWDVRZZTSF-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50548597; PubChem:CID162661012
|
Local ready
Direct docking supported
|
|
E3L060292
BDB060292
|
BDBM50548598
Nc1nc(-c2ccccn2)nn1C(=O)C1CCCCC1
|
C14H17N5O 271.324000 |
PJXPBTJMFSJDRW-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50548598; PubChem:CID162659958
|
Local ready
Direct docking supported
|
|
E3L060293
BDB060293
|
BDBM50548599
Nc1nc(-c2ccccn2)nn1C(=O)/C=C/c1ccccc1
|
C16H13N5O 291.314000 |
UPQWLZYRFJSAFO-MDZDMXLPSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50548599; PubChem:CID162677469
|
Local ready
Direct docking supported
|
|
E3L060294
BDB060294
|
BDBM50548600
Nc1nc(-c2ccccn2)nn1C(=O)CNC(=O)c1ccccc1
|
C16H14N6O2 322.328000 |
OMIRMBSQNSGXBK-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50548600; PubChem:CID162645728
|
Local ready
Direct docking supported
|
|
E3L060295
BDB060295
|
BDBM50548601
Nc1nc(-c2ccccn2)nn1C(=O)Cc1ccccc1
|
C15H13N5O 279.303000 |
WLZYFEBXZVJFMV-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50548601; PubChem:CID162644805
|
Local ready
Direct docking supported
|
|
E3L060296
BDB060296
|
BDBM50548602
Nc1nc(-c2ccccn2)nn1C(=O)c1ccco1
|
C12H9N5O2 255.237000 |
KJJKEALCQGNGKZ-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50548602; PubChem:CID162661224
|
Local ready
Direct docking supported
|
|
E3L060297
BDB060297
|
BDBM50548603
Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(NC(=O)c2ccccc2)cc1
|
C21H16N6O2 384.399000 |
JZQYZQOGVYSKNL-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50548603; PubChem:CID162660217
|
Local ready
Direct docking supported
|
|
E3L060298
BDB060298
|
BDBM50548604
Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(NC(=O)C(F)(F)F)cc1
|
C16H11F3N6O2 376.298000 |
AOFAPBZPGRSCAZ-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50548604; PubChem:CID162651390
|
Local ready
Direct docking supported
|
|
E3L060299
BDB060299
|
BDBM50548605
Nc1nc(-c2ccccn2)nn1C(=O)[C@H]1CCCc2ccccc21
|
C18H17N5O 319.368000 |
CAVJGRPSJPRJNJ-AWEZNQCLSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50548605; PubChem:CID162658307
|
Local ready
Direct docking supported
|
|
E3L060300
BDB060300
|
BDBM50548606
Nc1nc(-c2ccccn2)nn1C(=O)c1cccnc1
|
C13H10N6O 266.264000 |
DFFIWNDMVSTYGT-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50548606; PubChem:CID162652373
|
Local ready
Direct docking supported
|