| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L032301
BDB032301
|
US20240059691, Example 1262
CN1CCC(CNc2ccc(CNc3cc(C(F)(F)F)cc4[nH]c(Cl)cc34)cn2)CC1
|
C22H25ClF3N5 451.924000 |
LVUOLQMVRZXWQL-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652529; PubChem:CID171362713
|
Local ready
Direct docking supported
|
|
E3L032302
BDB032302
|
US20240059691, Example 1263
CN1CCC(CNc2ccc(CNc3cc(C(=O)O)nc4[nH]ccc34)cn2)CC1
|
C21H26N6O2 394.479000 |
NEZXKNOMWDQBLX-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652530; PubChem:CID171362714
|
Local ready
Direct docking supported
|
|
E3L032303
BDB032303
|
US20240059691, Example 1265
Nc1nccc2c(NCc3ccc(N4CCC(CC(F)F)C4)nc3)cccc12
|
C21H23F2N5 383.446000 |
MVLCYOKJALGQGT-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652531; PubChem:CID170928356
|
Local ready
Direct docking supported
|
|
E3L032304
BDB032304
|
US20240059691, Example 1266
Nc1ncc(Cl)c2cc(NCc3ccc(N4CCC(CC(F)F)C4)nc3)ccc12
|
C21H22ClF2N5 417.891000 |
KDVBJPKZCZCFAN-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652532; PubChem:CID171362715
|
Local ready
Direct docking supported
|
|
E3L032305
BDB032305
|
US20240059691, Example 1267
Nc1ncc(Cl)c2cc(NCc3ccc(N4CCn5ncc(O)c5C4)nc3)ccc12
|
C21H20ClN7O 421.892000 |
ADUOAROXLDRSRP-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652533; PubChem:CID171362716
|
Local ready
Direct docking supported
|
|
E3L032306
BDB032306
|
US20240059691, Example 1268
Nc1nccc2c(NCc3ccc(N4CCn5nccc5C4CO)nc3)cccc12
|
C22H23N7O 401.474000 |
CAWZCEFZKOCTQR-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652534; PubChem:CID171362717
|
Local ready
Direct docking supported
|
|
E3L032307
BDB032307
|
US20240059691, Example 1269
Nc1nccc2c(NCc3ccc(N4CCn5ncc(CO)c5C4)nc3)cccc12
|
C22H23N7O 401.474000 |
VIUASCZPJYFLLF-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652535; PubChem:CID171362718
|
Local ready
Direct docking supported
|
|
E3L032308
BDB032308
|
US20240059691, Example 1270
Nc1ncc(Cl)c2cc(NCc3ccc(N4CC5(CC(O)c6nccn65)C4)nc3)ccc12
|
C23H22ClN7O 447.930000 |
GVDJCUMMMLEGOV-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652536; PubChem:CID171362719
|
Local ready
Direct docking supported
|
|
E3L032309
BDB032309
|
US20240059691, Example 1271
Nc1nccc2c(NCc3ccc(N4CCc5nccn5CC4)nc3)cccc12
|
C22H23N7 385.475000 |
XWDIPHXELLKWBS-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652537; PubChem:CID171362720
|
Local ready
Direct docking supported
|
|
E3L032310
BDB032310
|
US20240059691, Example 1272
Nc1ncc(Cl)c2cc(NCc3ccc(N4CCc5nccn5CC4)nc3)ccc12
|
C22H22ClN7 419.920000 |
WNQXYNFRIYHSDI-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652538; PubChem:CID171362721
|
Local ready
Direct docking supported
|
|
E3L032311
BDB032311
|
US20240059691, Example 1273
Nc1ncc(Cl)c2cc(NCc3ccc(N4CCn5nccc5C4CO)nc3)ccc12
|
C22H22ClN7O 435.919000 |
ZYINTEFXTIDKCX-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652539; PubChem:CID171362722
|
Local ready
Direct docking supported
|
|
E3L032312
BDB032312
|
US20240059691, Example 1274
Nc1nccc2c(NCc3ccc(N4CCn5c(nnc5C(F)F)C4)nc3)cccc12
|
C21H20F2N8 422.443000 |
KPFQKUFJYSBYBL-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652540; PubChem:CID163390499
|
Local ready
Direct docking supported
|
|
E3L032313
BDB032313
|
US20240059691, Example 1275
Nc1nccc2c(NCc3ccc(N4CCn5c(nnc5C(F)(F)F)C4)nc3)cccc12
|
C21H19F3N8 440.433000 |
SJKSASQLXWHGFH-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652541; PubChem:CID171362723
|
Local ready
Direct docking supported
|
|
E3L032314
BDB032314
|
US20240059691, Example 1276
Nc1nccc2c(NCc3ccc(N4CCn5cnnc5C4)nc3)cccc12
|
C20H20N8 372.436000 |
KCIOIUFLNNRKTB-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652542; PubChem:CID171362724
|
Local ready
Direct docking supported
|
|
E3L032315
BDB032315
|
US20240059691, Example 1277
FC(F)c1nnc2n1CCN(c1ccc(CNc3ccnc4[nH]c(Cl)cc34)cn1)C2
|
C19H17ClF2N8 430.850000 |
UPPRVHQOSXWZLP-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652543; PubChem:CID171362725
|
Local ready
Direct docking supported
|
|
E3L032316
BDB032316
|
US20240059691, Example 1278
Cc1cc2c(NCc3ccc(N4CCn5c(nnc5C(F)F)C4)nc3)ccnc2[nH]1
|
C20H20F2N8 410.432000 |
GCECYENXVZLRPW-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652544; PubChem:CID163390199
|
Local ready
Direct docking supported
|
|
E3L032317
BDB032317
|
US20240059691, Example 1279
Cc1nnc2n1CCN(c1ccc(CNc3cccc4c(N)nccc34)cn1)C2
|
C21H22N8 386.463000 |
SXVRJEWRROULBO-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652545; PubChem:CID171362726
|
Local ready
Direct docking supported
|
|
E3L032318
BDB032318
|
US20240059691, Example 1280
FC(F)(F)c1nnc2n1CCN(c1ccc(CNc3ccnc4[nH]c(Cl)cc34)cn1)C2
|
C19H16ClF3N8 448.840000 |
QSWJYWCLHVAJEZ-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652546; PubChem:CID171362727
|
Local ready
Direct docking supported
|
|
E3L032319
BDB032319
|
US20240059691, Example 1281
CNc1cc(NCc2ccc(N3CCn4c(nnc4C(F)F)C3)nc2)ccn1
|
C18H20F2N8 386.410000 |
MVTSWVVCDNHUJS-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652547; PubChem:CID171362728
|
Local ready
Direct docking supported
|
|
E3L032320
BDB032320
|
US20240059691, Example 1282
Cc1cc(N2CCn3c(nnc3C(F)(F)F)C2)ncc1CNc1cccc2c(N)nccc12
|
C22H21F3N8 454.460000 |
XGBLRGJOWPDUDW-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652548; PubChem:CID163390231
|
Local ready
Direct docking supported
|