| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L020261
BDB020261
|
US10875851, Example 25
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccccc2Cl)CCN1C(=O)C(CC1CCNCC1)NC1CCCCC1
|
C31H42ClN5O4S 616.228000 |
ZMTUQKLQKCCXIA-GEVKEYJPSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476369; PubChem:CID146263660
|
Local ready
Direct docking supported
|
|
E3L020262
BDB020262
|
US10875851, Example 26
NCc1ccc(CNC(=O)[C@@H]2CN(C(=O)Oc3cccc4ccccc34)CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)cc1
|
C39H51N5O4 653.868000 |
WNQRDRNRVJMRQF-GPOMZPHUSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476370; PubChem:CID146263661
|
Local ready
Direct docking supported
|
|
E3L020263
BDB020263
|
US10875851, Example 27
COc1cc(CNC(=O)[C@@H]2CN(C(=O)Oc3cccc4ccccc34)CCN2C(=O)[C@H](N)CC2CCCCC2)ccc1CN
|
C34H43N5O5 601.748000 |
JFSWWMRHAXRTCU-WDYNHAJCSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476371; PubChem:CID146263764
|
Local ready
Direct docking supported
|
|
E3L020264
BDB020264
|
US10875851, Example 28
COc1cc(CNC(=O)[C@@H]2CN(C(=O)Oc3cccc4ccccc34)CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCC3(CC2)CCN(Cc2ccccc2)C3)ccc1CN
|
C50H64N6O5 829.099000 |
XCGJNUJXPKBCRF-LFXDTDCVSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476372; PubChem:CID146263664
|
Local ready
Direct docking supported
|
|
E3L020265
BDB020265
|
US10875851, Example 29
Cc1ncnc2c(OC(=O)N3CCN(C(=O)[C@@H](CC4CCCCC4)NC4CCCCC4)[C@H](C(=O)NCc4cccs4)C3)cccc12
|
C35H46N6O4S 646.858000 |
XQSXYKWKFNRWJE-IHLOFXLRSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476373; PubChem:CID146263708
|
Local ready
Direct docking supported
|
|
E3L020266
BDB020266
|
US10875851, Example 30
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2cccc3cccnc23)CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
|
C35H45N5O4S 631.843000 |
ZARVTUSRZWPEMS-IHLOFXLRSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476374; PubChem:CID146263707
|
Local ready
Direct docking supported
|
|
E3L020267
BDB020267
|
US10875851, Example 31
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccc(Cl)c3cccnc23)CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
|
C35H44ClN5O4S 666.288000 |
KOQLXHNOLVIHLW-IHLOFXLRSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476375; PubChem:CID146263709
|
Local ready
Direct docking supported
|
|
E3L020268
BDB020268
|
US10875851, Example 32
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccc(F)c3cccnc23)CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
|
C35H44FN5O4S 649.833000 |
ZCQJMRPYOILSEF-IHLOFXLRSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476376; PubChem:CID146263645
|
Local ready
Direct docking supported
|
|
E3L020269
BDB020269
|
US10875851, Example 33
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2cccc3ccc(O)nc23)CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
|
C35H45N5O5S 647.842000 |
JXKNQKORHWZXGJ-WDYNHAJCSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476377; PubChem:CID146263779
|
Local ready
Direct docking supported
|
|
E3L020270
BDB020270
|
US10875851, Example 34
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2cccc3ncccc23)CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
|
C35H45N5O4S 631.843000 |
RYJDIIOUBFUJBZ-JSOSNVBQSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476378; PubChem:CID146263648
|
Local ready
Direct docking supported
|
|
E3L020271
BDB020271
|
US10875851, Example 35
COc1cc(CN)ccc1OC(=O)N1CCN(C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)[C@H](C(=O)NCc2cccs2)C1
|
C34H49N5O5S 639.863000 |
DIJMUIVXPUZBPH-WDYNHAJCSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476379; PubChem:CID146263666
|
Local ready
Direct docking supported
|
|
E3L020272
BDB020272
|
US10875851, Example 36
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2cccc3c2CCNC3)CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
|
C35H49N5O4S 635.875000 |
BQQPXRUGEPDQIS-JSOSNVBQSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476380; PubChem:CID146263780
|
Local ready
Direct docking supported
|
|
E3L020273
BDB020273
|
US10875851, Example 37
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2cccc3c2CNCC3)CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
|
C35H49N5O4S 635.875000 |
AEHAMMPFBBFBIK-JSOSNVBQSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476381; PubChem:CID146263695
|
Local ready
Direct docking supported
|
|
E3L020274
BDB020274
|
US10875851, Example 38
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccc3c(c2)CCNC3)CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
|
C35H49N5O4S 635.875000 |
CLYIIXRBQJYEET-ZWXJPIIXSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476382; PubChem:CID146263665
|
Local ready
Direct docking supported
|
|
E3L020275
BDB020275
|
US10875851, Example 39
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccc3c(c2)CNC3)CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
|
C34H47N5O4S 621.848000 |
CAOKXBOJEMEJRY-JSOSNVBQSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476383; PubChem:CID146263669
|
Local ready
Direct docking supported
|
|
E3L020276
BDB020276
|
US10875851, Example 40
O=C(NCc1cc2cnccc2s1)[C@@H]1CN(C(=O)Oc2ccccc2Cl)CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
|
C35H44ClN5O4S 666.288000 |
ZGAPDQZAHDNJOT-IHLOFXLRSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476384; PubChem:CID146263670
|
Local ready
Direct docking supported
|
|
E3L020277
BDB020277
|
US10875851, Example 41
CC(=O)N1CCC([C@@H](NC2CCCCC2)C(=O)N2CCN(C(=O)Oc3ccccc3Cl)C[C@H]2C(=O)NCc2cccs2)CC1
|
C32H42ClN5O5S 644.238000 |
KOYFVDKQMOBCKS-LMSSTIIKSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476385; PubChem:CID146263870
|
Local ready
Direct docking supported
|
|
E3L020278
BDB020278
|
US10875851, Example 42
CS(=O)(=O)N1CCC([C@@H](NC2CCCCC2)C(=O)N2CCN(C(=O)Oc3ccccc3Cl)C[C@H]2C(=O)NCc2cccs2)CC1
|
C31H42ClN5O6S2 680.293000 |
CVSCQEZOLUIIKC-XTEPFMGCSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476386; PubChem:CID146263833
|
Local ready
Direct docking supported
|
|
E3L020279
BDB020279
|
US10875851, Example 43
O=C1NCCc2c(OC(=O)N3CCN(C(=O)[C@@H](CC4CCCCC4)NC4CCCCC4)[C@H](C(=O)NCc4cccs4)C3)cccc21
|
C35H47N5O5S 649.858000 |
WMIGMVNLLKETKJ-IHLOFXLRSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476387; PubChem:CID146263672
|
Local ready
Direct docking supported
|
|
E3L020280
BDB020280
|
US10875851, Example 44
COc1cc(CNC(=O)[C@@H]2CN(C(=O)Oc3ccc4ccccc4c3Cl)CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)ccc1CN
|
C40H52ClN5O5 718.339000 |
XKJKFCPVESRJBY-NOCHOARKSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476388; PubChem:CID146263673
|
Local ready
Direct docking supported
|