| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L020321
BDB020321
|
US10875851, Example 86
CS(=O)(=O)NCCCC[C@@H](NC1CCC2(CC1)CNC(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)Oc2cccc(CN)c2)C[C@H]1C(=O)NCc1cccs1
|
C41H57N7O6S2 808.084000 |
HTUVQIUEBYDRLA-YDATVROQSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476430; PubChem:CID146263796
|
Local ready
Direct docking supported
|
|
E3L020322
BDB020322
|
US10875851, Example 87
COc1cc(CNC(=O)[C@@H]2CN(C(=O)Oc3ccc4ccccc4c3Cl)CCN2C(=O)[C@@H](CCCCN(C)C)N(C)C2CCC3(CC2)CCN(Cc2ccccc2)C3)ccc1CN
|
C50H66ClN7O5 880.575000 |
YDRYUVVQLNIJLE-ZDDGQASDSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476431; PubChem:CID146263681
|
Local ready
Direct docking supported
|
|
E3L020323
BDB020323
|
US10875851, Example 88
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccccc2Cl)CCN1C(=O)[C@@H](CCCCN1CCCCC1)NC1CCC2(CC1)CCN(Cc1ccccc1)C2
|
C44H59ClN6O4S 803.514000 |
QLVDDJJLIQHIJS-LGXNAILHSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476432; PubChem:CID146263678
|
Local ready
Direct docking supported
|
|
E3L020324
BDB020324
|
US10875851, Example 89
COc1cc(CNC(=O)[C@@H]2CN(C(=O)Oc3ccc4ccccc4c3Cl)CCN2C(=O)[C@H](N)CCCCN(C)C)ccc1CN
|
C33H43ClN6O5 639.197000 |
VOUHGQMKYBWDDZ-SXOMAYOGSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476433; PubChem:CID146257567
|
Local ready
Direct docking supported
|
|
E3L020325
BDB020325
|
BDBM476434
CN(C)CCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)Oc2ccccc2Cl)C[C@H]1C(=O)NCc1cccs1
|
C41H55ClN6O4S 763.449000 |
LYZOUUZHYAWKLD-QTLAVVGKSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476434; PubChem:CID146257609
|
Local ready
Direct docking supported
|
|
E3L020326
BDB020326
|
US10875851, Example 91
CN(C)CCCC[C@@H](NC1CCC(CN)CC1)C(=O)N1CCN(C(=O)Oc2ccccc2Cl)C[C@H]1C(=O)NCc1cccs1
|
C32H47ClN6O4S 647.286000 |
IYHLYHPQEPSOMD-KXOSSASBSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476435; PubChem:CID146257600
|
Local ready
Direct docking supported
|
|
E3L020327
BDB020327
|
US10875851, Example 92
COc1cc(CNC(=O)[C@@H]2CN(C(=O)Oc3ccc4ccccc4c3Cl)CCN2C(=O)[C@@H](CCCCN(C)C)NC2CCC(CN)CC2)ccc1CN
|
C40H56ClN7O5 750.385000 |
AGTKCJQDBPLCPC-GIZZIATHSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476436; PubChem:CID146257500
|
Local ready
Direct docking supported
|
|
E3L020328
BDB020328
|
US10875851, Example 93
CN(C)CCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)CC2CCCC2)C[C@H]1C(=O)NCc1cccs1
|
C41H62N6O3S 719.053000 |
PZJSOPBELHUEHX-RHOOGNOTSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476437; PubChem:CID146257537
|
Local ready
Direct docking supported
|
|
E3L020329
BDB020329
|
US10875851, Example 94
Cc1ccc(OC(=O)N2CCN(C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)c(Cl)c1C
|
C34H47ClN4O4S 643.294000 |
JDLBYJOPZLMSKR-WDYNHAJCSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476438; PubChem:CID146263663
|
Local ready
Direct docking supported
|
|
E3L020330
BDB020330
|
US10875851, Example 95
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccccc2Cl)CCN1C(=O)[C@@H](CCCCN1CCOCC1)NC1CCC2(CC1)CCN(Cc1ccccc1)C2
|
C43H57ClN6O5S 805.486000 |
CADYTHLGFAEGGL-RSGXDSATSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476439; PubChem:CID146263667
|
Local ready
Direct docking supported
|
|
E3L020331
BDB020331
|
US10875851, Example 96
CN(C)CCCC[C@H](C(=O)N1CCN(C(=O)Cc2cccc3c2CCNC3)C[C@H]1C(=O)NCc1cccs1)N(C)C1CCC2(CC1)CCN(Cc1ccccc1)C2
|
C46H65N7O3S 796.139000 |
WDMVALXQXAIRHT-SSKCCSPVSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476440; PubChem:CID146257574
|
Local ready
Direct docking supported
|
|
E3L020332
BDB020332
|
US10875851, Example 97
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccccc2Cl)CCN1C(=O)[C@@H](CCCCN1CCCCC1)NC1CCCCC1
|
C34H48ClN5O4S 658.309000 |
GWSOFATXHLQPNH-IHLOFXLRSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476441; PubChem:CID146263799
|
Local ready
Direct docking supported
|
|
E3L020333
BDB020333
|
US10875851, Example 98
Cc1ccc(OC(=O)N2CCN(C(=O)[C@H](N)CCCCN(C)C)[C@H](C(=O)NCc3cccs3)C2)c(Cl)c1C
|
C27H38ClN5O4S 564.152000 |
FHZSGHIMPQNNEN-YADHBBJMSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476442; PubChem:CID146257354
|
Local ready
Direct docking supported
|
|
E3L020334
BDB020334
|
US10875851, Example 99
CN(C)CCCC[C@@H](NC1CCCCC1)C(=O)N1CCN(C(=O)CC2CCCC2)C[C@H]1C(=O)NCc1cccs1
|
C31H51N5O3S 573.848000 |
FALKQHSVQTXMCG-IZLXSDGUSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476443; PubChem:CID146257331
|
Local ready
Direct docking supported
|
|
E3L020335
BDB020335
|
US10875851, Example 100
Cc1ccc(OC(=O)N2CCN(C(=O)[C@@H](CCCCN(C)C)N(C)C3CCC4(CC3)CCN(Cc3ccccc3)C4)[C@H](C(=O)NCc3cccs3)C2)c(Cl)c1C
|
C44H61ClN6O4S 805.530000 |
LTTUJXGLXOLSAL-VRMJWWLNSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476444; PubChem:CID146257332
|
Local ready
Direct docking supported
|
|
E3L020336
BDB020336
|
US10875851, Example 101
Cc1ccc(OC(=O)N2CCN(C(=O)[C@@H](CCCCN(C)C)N(C)C3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)c(Cl)c1C
|
C34H50ClN5O4S 660.325000 |
VSNWXFCTLYWZOV-WDYNHAJCSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476445; PubChem:CID146257577
|
Local ready
Direct docking supported
|
|
E3L020337
BDB020337
|
US10875851, Example 102
Cc1ccc(OC(=O)N2CCN(C(=O)[C@@H](CCCCNC(C)C)NC3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)c(Cl)c1C
|
C34H50ClN5O4S 660.325000 |
UXGSPHQPLYXCBN-WDYNHAJCSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476446; PubChem:CID146257564
|
Local ready
Direct docking supported
|
|
E3L020338
BDB020338
|
US10875851, Example 103
Cc1ccc(OC(=O)N2CCN(C(=O)[C@@H](CCCCNC(C)C)NC(C)C)[C@H](C(=O)NCc3cccs3)C2)c(Cl)c1C
|
C31H46ClN5O4S 620.260000 |
GGMGYOUIRZMWJJ-FTJBHMTQSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476447; PubChem:CID146257393
|
Local ready
Direct docking supported
|
|
E3L020339
BDB020339
|
US10875851, Example 104
Cc1ccc(OC(=O)N2CCN(C(=O)[C@@H](CCCCN3CCCCC3)NC3CCC4(CC3)CCN(Cc3ccccc3)C4)[C@H](C(=O)NCc3cccs3)C2)c(Cl)c1C
|
C46H63ClN6O4S 831.568000 |
BBSWYLBBGODMRK-QEMWCTAXSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476448; PubChem:CID146263685
|
Local ready
Direct docking supported
|
|
E3L020340
BDB020340
|
US10875851, Example 105
Cc1ccc(OC(=O)N2CCN(C(=O)[C@@H](CCCCNC(C)C)NC3CCC4(CC3)CCN(Cc3ccccc3)C4)[C@H](C(=O)NCc3cccs3)C2)c(Cl)c1C
|
C44H61ClN6O4S 805.530000 |
DQZSGHICFLDQDT-VRMJWWLNSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM476449; PubChem:CID146257529
|
Local ready
Direct docking supported
|