| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L020241
BDB020241
|
US10875851, Example 2
Cc1ccc(OC(=O)N2CCN(C(=O)[C@@H]3NCCC[C@@H]3CCCN(C)C)[C@H](C(=O)NCc3cccs3)C2)c(Cl)c1C
|
C30H42ClN5O4S 604.217000 |
LSUXQKGJIROUJX-RWCIVJTCSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476346; PubChem:CID146263637
|
Local ready
Direct docking supported
|
|
E3L020242
BDB020242
|
US10875851, Example 3
Cc1ccc(OC(=O)N2CCN(C(=O)[C@@H]3NCCC[C@@H]3CCC[N+](C)(C)C)[C@H](C(=O)NCc3cccs3)C2)c(Cl)c1C
|
C31H45ClN5O4S+ 619.252000 |
QLEBZDKWRJXENI-FKIGELJASA-O | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476347; PubChem:CID146257488
|
Local ready
Direct docking supported
|
|
E3L020243
BDB020243
|
US10875851, Example 4
COc1ccccc1OC(=O)N1CCN(C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)[C@H](C(=O)NCc2cccs2)C1
|
C33H46N4O5S 610.821000 |
QNOAOGRVKWRWHM-IZLXSDGUSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476348; PubChem:CID146263774
|
Local ready
Direct docking supported
|
|
E3L020244
BDB020244
|
US10875851, Example 5
NCc1ccc(CNC(=O)[C@@H]2CN(C(=O)Oc3ccccc3Cl)CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)cc1
|
C35H48ClN5O4 638.253000 |
FDJNZLNJNHFXTA-JSOSNVBQSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476349; PubChem:CID146263638
|
Local ready
Direct docking supported
|
|
E3L020245
BDB020245
|
US10875851, Example 6
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccccc2Cl)CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCC2(CC1)CCN(Cc1ccccc1)C2
|
C42H54ClN5O4S 760.445000 |
BDXROOARTLDMIK-XLJZBHNTSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476350; PubChem:CID146263639
|
Local ready
Direct docking supported
|
|
E3L020246
BDB020246
|
US10875851, Example 7
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccccc2Cl)CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCC(c2nnc(O)o2)CC1
|
C34H43ClN6O6S 699.274000 |
HNCMLOBFDLGECC-KXOSSASBSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476351; PubChem:CID146263705
|
Local ready
Direct docking supported
|
|
E3L020247
BDB020247
|
US10875851, Example 8
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccccc2Br)CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
|
C32H43BrN4O4S 659.691000 |
QKPLMSNFCSTTNE-IZLXSDGUSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476352; PubChem:CID146263655
|
Local ready
Direct docking supported
|
|
E3L020248
BDB020248
|
BDBM476353
NCCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)Oc2ccccc2Cl)C[C@H]1C(=O)NCc1cccs1
|
C39H51ClN6O4S 735.395000 |
JGKDKJQMAPDFAN-NGSOWYGKSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476353; PubChem:CID146257573
|
Local ready
Direct docking supported
|
|
E3L020249
BDB020249
|
US10875851, Example 10
Cc1cccc(OC(=O)N2CCN(C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)c1Cl
|
C33H45ClN4O4S 629.267000 |
NBRLKNYXTKXGSE-IZLXSDGUSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476354; PubChem:CID146263775
|
Local ready
Direct docking supported
|
|
E3L020250
BDB020250
|
US10875851, Example 11
CC1(CO)CCC(N[C@H](CC2CCCCC2)C(=O)N2CCN(C(=O)Oc3ccccc3Cl)C[C@H]2C(=O)NCc2cccs2)CC1
|
C34H47ClN4O5S 659.293000 |
YBMQAWJYJBVHLV-KLDHXZRRSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476355; PubChem:CID146263641
|
Local ready
Direct docking supported
|
|
E3L020251
BDB020251
|
US10875851, Example 12
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccccc2Cl)CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCC(CO)CC1
|
C33H45ClN4O5S 645.266000 |
HHEVYYQFGIYJBS-DTFDPYIOSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476356; PubChem:CID146263657
|
Local ready
Direct docking supported
|
|
E3L020252
BDB020252
|
US10875851, Example 15
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2cccc3ccccc23)CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCC2(CC1)CCN(Cc1ccccc1)C2
|
C46H57N5O4S 776.060000 |
XNEQJCWZCJRCEG-YCTQODCLSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476359; PubChem:CID146263642
|
Local ready
Direct docking supported
|
|
E3L020253
BDB020253
|
US10875851, Example 16
NCCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)Oc2cccc3ccccc23)C[C@H]1C(=O)NCc1cccs1
|
C43H54N6O4S 751.010000 |
KEZATGHLZBKHDR-RSGXDSATSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476360; PubChem:CID146263762
|
Local ready
Direct docking supported
|
|
E3L020254
BDB020254
|
US10875851, Example 18
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2cccc3cncnc23)CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
|
C34H44N6O4S 632.831000 |
QEHWIUJXKLFIMB-WDYNHAJCSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476362; PubChem:CID146263690
|
Local ready
Direct docking supported
|
|
E3L020255
BDB020255
|
US10875851, Example 19
N#Cc1ccccc1OC(=O)N1CCN(C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)[C@H](C(=O)NCc2cccs2)C1
|
C33H43N5O4S 605.805000 |
LURIFXHIXFVBHG-WDYNHAJCSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476363; PubChem:CID146263776
|
Local ready
Direct docking supported
|
|
E3L020256
BDB020256
|
US10875851, Example 20
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccc3ccncc3c2)CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
|
C35H45N5O4S 631.843000 |
ZDJUOTRIPBQSDA-ZWXJPIIXSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476364; PubChem:CID146263831
|
Local ready
Direct docking supported
|
|
E3L020257
BDB020257
|
US10875851, Example 21
NCc1ccc(OC(=O)N2CCN(C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)c(Cl)c1
|
C33H46ClN5O4S 644.282000 |
ATLQYBXGIRKTBN-WDYNHAJCSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476365; PubChem:CID146263659
|
Local ready
Direct docking supported
|
|
E3L020258
BDB020258
|
US10875851, Example 22
COc1cc(CC#N)ccc1OC(=O)N1CCN(C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)[C@H](C(=O)NCc2cccs2)C1
|
C35H47N5O5S 649.858000 |
FKBXTOWHHZJKMT-IHLOFXLRSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476366; PubChem:CID146263763
|
Local ready
Direct docking supported
|
|
E3L020259
BDB020259
|
US10875851, Example 23
NCc1cccc(C[C@@H](NC2CCCCC2)C(=O)N2CCN(C(=O)Oc3cccc4ccccc34)C[C@H]2C(=O)NCc2cccs2)c1
|
C37H43N5O4S 653.849000 |
HVCCZXWWRFJIPY-SAIUNTKASA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476367; PubChem:CID146263832
|
Local ready
Direct docking supported
|
|
E3L020260
BDB020260
|
US10875851, Example 24
COc1cc(CNC(=O)[C@@H]2CN(C(=O)Oc3cccc4ccccc34)CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)ccc1CN
|
C40H53N5O5 683.894000 |
BUVDEKOTUUFCCI-GPOMZPHUSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476368; PubChem:CID146263643
|
Local ready
Direct docking supported
|