| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L004401
BDB004401
|
ME0328
C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1
|
C19H19N3O2 321.380000 |
QIHBWVVVRYYYRO-ZDUSSCGKSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM103558; PubChem:CID135566764
|
Local ready
Direct docking supported
|
|
E3L004402
BDB004402
|
4HQ derivative 4
Cc1nc(C(=O)NCC(=O)O)c(O)c2ccccc12
|
C13H12N2O4 260.249000 |
AWPFDEKASBPACV-UHFFFAOYSA-N | P41229 | Lysine-specific demethylase 5C |
BindingDB, PubChem
BindingDB:BDBM103842; PubChem:CID11857407
|
Local ready
Direct docking supported
|
|
E3L004403
BDB004403
|
4HQ derivative 6
O=C(O)CNC(=O)c1nc(Cc2ccccc2)c2ccccc2c1O
|
C19H16N2O4 336.347000 |
PKMLICBZRGTSJH-UHFFFAOYSA-N | P41229 | Lysine-specific demethylase 5C |
BindingDB, PubChem
BindingDB:BDBM103843; PubChem:CID72699308
|
Local ready
Direct docking supported
|
|
E3L004404
BDB004404
|
4HQ derivative 7
C=CCc1nc(C(=O)NCC(=O)O)c(O)c2ccccc12
|
C15H14N2O4 286.287000 |
ZAOVMTNYAPSHFW-UHFFFAOYSA-N | P41229 | Lysine-specific demethylase 5C |
BindingDB, PubChem
BindingDB:BDBM103844; PubChem:CID72699309
|
Local ready
Direct docking supported
|
|
E3L004405
BDB004405
|
4HQ derivative 8
CCCCCCCc1nc(C(=O)NCC(=O)O)c(O)c2ccccc12
|
C19H24N2O4 344.411000 |
VDEUJVUTGALZBR-UHFFFAOYSA-N | P41229 | Lysine-specific demethylase 5C |
BindingDB, PubChem
BindingDB:BDBM103845; PubChem:CID72699310
|
Local ready
Direct docking supported
|
|
E3L004406
BDB004406
|
4HQ derivative 9
O=C(O)CNC(=O)c1nc(Cc2ccccc2)c2ccc(Br)cc2c1O
|
C19H15BrN2O4 415.243000 |
HULTUDXQDLVDBE-UHFFFAOYSA-N | P41229 | Lysine-specific demethylase 5C |
BindingDB, PubChem
BindingDB:BDBM103846; PubChem:CID72699311
|
Local ready
Direct docking supported
|
|
E3L004407
BDB004407
|
BDBM104065
CC(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(N)=O
|
C14H12ClN5O2S 349.803000 |
NASYEGAVCTZSDO-UHFFFAOYSA-N | Q92630 | Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB, PubChem
BindingDB:BDBM104065; PubChem:CID135398509
|
Local ready
Direct docking supported
|
|
E3L004408
BDB004408
|
BDBM104963
O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
|
C16H14F3IN2O4 482.196000 |
SUDAHWBOROXANE-SECBINFHSA-N | Q13233 | Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM104963; PubChem:CID9826528
|
Local ready
Direct docking supported
|
|
E3L004409
BDB004409
|
BDBM106152
CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ccc21
|
C20H19N5O3S 409.471000 |
RCVIFGTXCWQDHC-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM106152; PubChem:CID118279322
|
Local ready
Direct docking supported
|
|
E3L004410
BDB004410
|
Lgh-447
C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1
|
C24H23F3N4O 440.469000 |
VRQXRVAKPDCRCI-ZNMIVQPWSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM106870; PubChem:CID44814409
|
Local ready
Direct docking supported
|
|
E3L004411
BDB004411
|
BDBM107057
Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C)CC1
|
C31H41N7O3S 591.782000 |
AFTBNZZMNUUEFO-UHFFFAOYSA-N | Q9HC35 | ALK tyrosine kinase receptor |
BindingDB, PubChem
BindingDB:BDBM107057; PubChem:CID44467827
|
Local ready
Direct docking supported
|
|
E3L004412
BDB004412
|
US8598206, Table 6, 5
CC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
|
C35H51N7O5S 681.904000 |
XATHBXYKVIAZOR-AJQTZOPKSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM108096; PubChem:CID53345860
|
Local ready
Direct docking supported
|
|
E3L004413
BDB004413
|
US8598206, Table 6, 7
N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCC2CCN(C(=O)C3CC3)CC2)NS(=O)(=O)Cc2ccccc2)cc1
|
C37H53N7O5S 707.942000 |
DIFGLRSYVDIDJS-JHOUSYSJSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM108098; PubChem:CID53345968
|
Local ready
Direct docking supported
|
|
E3L004414
BDB004414
|
US8598206, Table 6, 8
CCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
|
C36H53N7O5S 695.931000 |
LWFLIRIWEPBXFX-AJQTZOPKSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM108099; PubChem:CID53346082
|
Local ready
Direct docking supported
|
|
E3L004415
BDB004415
|
US8598206, Table 6, 11
COCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
|
C36H53N7O6S 711.930000 |
DTIUMOLBWQXRPH-AJQTZOPKSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM108102; PubChem:CID53345862
|
Local ready
Direct docking supported
|
|
E3L004416
BDB004416
|
US8598206, Table 6, 13
CN(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
|
C36H54N8O5S 710.946000 |
WYOJURVOHOBMRY-AJQTZOPKSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM108104; PubChem:CID53345967
|
Local ready
Direct docking supported
|
|
E3L004417
BDB004417
|
US8598206, Table 6, 14
CNC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
|
C35H52N8O5S 696.919000 |
OGCGKERBEQPTBU-IOWSJCHKSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM108105; PubChem:CID53345863
|
Local ready
Direct docking supported
|
|
E3L004418
BDB004418
|
US8598206, Table 6, 15
CCCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
|
C37H55N7O5S 709.958000 |
GWZGMZVWURNLOZ-JHOUSYSJSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM108106; PubChem:CID53345969
|
Local ready
Direct docking supported
|
|
E3L004419
BDB004419
|
US8598206, Table 6, 16
COC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
|
C35H51N7O6S 697.903000 |
ZTXALZIIFRKUGE-IOWSJCHKSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM108107; PubChem:CID53345861
|
Local ready
Direct docking supported
|
|
E3L004420
BDB004420
|
BDBM108108
N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2cc[n+]([O-])cc2)NS(=O)(=O)Cc2ccccc2)cc1
|
C34H45N7O5S 663.845000 |
BVZHCUOVJATBQP-IOWSJCHKSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM108108; PubChem:CID53346182
|
Local ready
Direct docking supported
|