| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L032221
BDB032221
|
US20240059691, Example 1028
Nc1nccc2cc(NCc3ccc(OCC4CCn5cc(C(F)(F)F)nc5C4)nc3)ccc12
|
C24H23F3N6O 468.483000 |
PXSYVGNIQPEKEG-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652448; PubChem:CID163390188
|
Local ready
Direct docking supported
|
|
E3L032222
BDB032222
|
US20240059691, Example 1029
Nc1nccc2c(NCc3ccc(OCC4CCn5ccnc5C4)nc3)cccc12
|
C23H24N6O 400.486000 |
QSELANVBWNKHHL-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652449; PubChem:CID163390440
|
Local ready
Direct docking supported
|
|
E3L032223
BDB032223
|
US20240059691, Example 1031
Nc1nccc2cc(NCc3ccc(OCCCn4ccnc4)nc3)ccc12
|
C21H22N6O 374.448000 |
ODERHBIXDZNQHO-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652451; PubChem:CID170928404
|
Local ready
Direct docking supported
|
|
E3L032224
BDB032224
|
US20240059691, Example 1032
CN1CCC(CCOc2ccc(CNc3ccc4c(N)nccc4c3)cn2)CC1
|
C23H29N5O 391.519000 |
INBMTHPUGULQOG-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652452; PubChem:CID170928395
|
Local ready
Direct docking supported
|
|
E3L032225
BDB032225
|
US20240059691, Example 1033
CN1CCC(CNc2ccc(CNc3ccc4c(N)nccc4c3)cn2)CC1
|
C22H28N6 376.508000 |
HSNORKMSWCSMOD-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652453; PubChem:CID163390486
|
Local ready
Direct docking supported
|
|
E3L032226
BDB032226
|
BDBM652454
Nc1nccc2c(NCc3ccc(CN4CCOCC4)cc3F)cccc12
|
C21H23FN4O 366.440000 |
ABVVTLDDAJPMKZ-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652454; PubChem:CID170928485
|
Local ready
Direct docking supported
|
|
E3L032227
BDB032227
|
US20240059691, Example 1035
Cn1ccnc1CCCOc1ncc(CNc2cccc3c(N)nccc23)cn1
|
C21H23N7O 389.463000 |
RGZWSMZUUVHSMD-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652455; PubChem:CID171362651
|
Local ready
Direct docking supported
|
|
E3L032228
BDB032228
|
US20240059691, Example 1036
CC(C)N1CC2(CN(Cc3ccc(CNc4cccc5c(N)nccc45)c(F)c3)C2)C1
|
C25H30FN5 419.548000 |
XEJIXVCRPCLTGX-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652456; PubChem:CID171362652
|
Local ready
Direct docking supported
|
|
E3L032229
BDB032229
|
US20240059691, Example 1037
CC(C)N1CC2(CN(Cc3ccc(CNc4ccc5c(N)nccc5c4)c(F)c3)C2)C1
|
C25H30FN5 419.548000 |
IVQXOYFHEXATGH-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652457; PubChem:CID171362653
|
Local ready
Direct docking supported
|
|
E3L032230
BDB032230
|
US20240059691, Example 1038
Cn1ccnc1CCCNc1ncc(CNc2ccc3c(N)ncc(Cl)c3c2)cn1
|
C21H23ClN8 422.924000 |
FYYSNZXHRLKRRU-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652458; PubChem:CID171362654
|
Local ready
Direct docking supported
|
|
E3L032231
BDB032231
|
US20240059691, Example 1039
Nc1nccc2c(NCc3cnc(NCCC(=O)N4CCCC4)nc3)cccc12
|
C21H25N7O 391.479000 |
LQPBUGNVRFSDSO-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652459; PubChem:CID171362655
|
Local ready
Direct docking supported
|
|
E3L032232
BDB032232
|
US20240059691, Example 1040
Nc1ncc(Cl)c2cc(NCc3cnc(NCCC(=O)N4CCCC4)nc3)ccc12
|
C21H24ClN7O 425.924000 |
HCXAXUJNHUHROI-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652460; PubChem:CID171362656
|
Local ready
Direct docking supported
|
|
E3L032233
BDB032233
|
US20240059691, Example 1041
Nc1ncc(Cl)c2cc(NCc3ccc(OCC4CCn5ccnc5C4)nc3)ccc12
|
C23H23ClN6O 434.931000 |
GYOYNEHABNQVKB-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652461; PubChem:CID163390489
|
Local ready
Direct docking supported
|
|
E3L032234
BDB032234
|
US20240059691, Example 1042
Nc1nccc2c(NCc3cnc(OCC4CCn5ccnc5C4)nc3)cccc12
|
C22H23N7O 401.474000 |
MAMDUCKALBRXSZ-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652462; PubChem:CID171362657
|
Local ready
Direct docking supported
|
|
E3L032235
BDB032235
|
US20240059691, Example 1043
Nc1ncc(Cl)c2cc(NCc3cnc(NCC4CCn5ccnc5C4)nc3)ccc12
|
C22H23ClN8 434.935000 |
YFZZZDLTOGMQRM-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652463; PubChem:CID171362658
|
Local ready
Direct docking supported
|
|
E3L032236
BDB032236
|
US20240059691, Example 1044
Nc1ncc(Cl)c2cc(NCc3ccc(NCC4CCn5ccnc5C4)nc3)ccc12
|
C23H24ClN7 433.947000 |
HNVSWPCXRZMYHN-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652464; PubChem:CID163390515
|
Local ready
Direct docking supported
|
|
E3L032237
BDB032237
|
US20240059691, Example 1049
Nc1nccc2c(NCc3ccc(OC4CCn5ccnc5C4)nc3)cccc12
|
C22H22N6O 386.459000 |
WZFGKOMTANPZBQ-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652465; PubChem:CID163390192
|
Local ready
Direct docking supported
|
|
E3L032238
BDB032238
|
US20240059691, Example 1050
Nc1ncc(Cl)c2cc(NCc3ccc(OC4CCn5ccnc5C4)nc3)ccc12
|
C22H21ClN6O 420.904000 |
WEJGUKCOAPTWKH-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652466; PubChem:CID171362659
|
Local ready
Direct docking supported
|
|
E3L032239
BDB032239
|
US20240059691, Example 1052
Nc1ncc(Cl)c2cc(NCc3cnc(OCC4CCn5ccnc5C4)nc3)ccc12
|
C22H22ClN7O 435.919000 |
RRDABEWIPOYJNA-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652467; PubChem:CID163390364
|
Local ready
Direct docking supported
|
|
E3L032240
BDB032240
|
US20240059691, Example 1096
CN1CCC(CNc2ccc(CNc3ccnc(N)c3)cn2)CC1
|
C18H26N6 326.448000 |
QKQCKOXDCZGXQL-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM652468; PubChem:CID170928464
|
Local ready
Direct docking supported
|