| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L060041
BDB060041
|
BDBM50543721
CC[C@@H](C)[C@@H](NS(=O)(=O)Cc1ccc(C(F)(F)F)cc1)C(=O)N1C[C@@](C)(O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
|
C30H36F3N5O5S 635.709000 |
UUBCXVFAAIQXFP-WMHYTQGESA-N | P00748 | Coagulation factor XII |
BindingDB
BindingDB:BDBM50543721
|
Local ready
Direct docking supported
|
|
E3L060042
BDB060042
|
BDBM50543722
CC[C@@H](C)[C@@H](NC(C)C(F)F)C(=O)N1C[C@@](C)(O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
|
C25H35F2N5O3 491.583000 |
OSRSLXKXTGQYBB-RQGJNHQESA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50543722; PubChem:CID156017006
|
Local ready
Direct docking supported
|
|
E3L060043
BDB060043
|
Ethyl 4-(3-sulfamoylanilino)quinoline-3-carboxylate
CCOC(=O)c1cnc2ccccc2c1Nc1cccc(S(N)(=O)=O)c1
|
C18H17N3O4S 371.418000 |
GHKDGUXYSMSOAZ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50543795; PubChem:CID155927460
|
Local ready
Direct docking supported
|
|
E3L060044
BDB060044
|
BDBM50543796
CCOC(=O)c1cnc2cc(Cl)cc(Cl)c2c1Nc1cccc(S(N)(=O)=O)c1
|
C18H15Cl2N3O4S 440.308000 |
QZWDGSJQLWUXMW-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50543796; PubChem:CID155927191
|
Local ready
Direct docking supported
|
|
E3L060045
BDB060045
|
Aurora kinase inhibitor-9
CCOC(=O)c1cnc2cc(Cl)cc(Cl)c2c1Nc1cccc(S(=O)(=O)NC)c1
|
C19H17Cl2N3O4S 454.335000 |
SWOMTHLQJFJUKX-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50543797; PubChem:CID155927748
|
Local ready
Direct docking supported
|
|
E3L060046
BDB060046
|
BDBM50543798
CCOC(=O)c1cnc2ccccc2c1Nc1cccc(NS(C)(=O)=O)c1
|
C19H19N3O4S 385.445000 |
ZAXWFSSGAMZORJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50543798; PubChem:CID155927197
|
Local ready
Direct docking supported
|
|
E3L060047
BDB060047
|
BDBM50543799
CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1cccc(NS(C)(=O)=O)c1
|
C19H18BrN3O4S 464.341000 |
FCGKIFRWRKXCSL-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50543799; PubChem:CID155927008
|
Local ready
Direct docking supported
|
|
E3L060048
BDB060048
|
BDBM50543800
CCOC(=O)c1cnc2ccc(C)cc2c1Nc1cccc(NS(C)(=O)=O)c1
|
C20H21N3O4S 399.472000 |
UDEKTKSRIVIADV-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50543800; PubChem:CID155927299
|
Local ready
Direct docking supported
|
|
E3L060049
BDB060049
|
BDBM50544427
CN(C)c1cc(O)c(C(=O)O)cc1C#Cc1cccc(NC(=O)C(=O)O)c1
|
C19H16N2O6 368.345000 |
GNKSSXOYTYJLKA-UHFFFAOYSA-N | Q15257 | Serine/threonine-protein phosphatase 2A activator |
BindingDB, PubChem
BindingDB:BDBM50544427; PubChem:CID156010242
|
Local ready
Direct docking supported
|
|
E3L060050
BDB060050
|
BDBM50544431
O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2)cc1
|
C17H10F3NO3 333.265000 |
ALIJNJWQOZKBPP-UHFFFAOYSA-N | Q15257 | Serine/threonine-protein phosphatase 2A activator |
BindingDB, PubChem
BindingDB:BDBM50544431; PubChem:CID156012447
|
Local ready
Direct docking supported
|
|
E3L060051
BDB060051
|
BDBM50544440
O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2Cl)cc1
|
C17H9ClF3NO3 367.710000 |
CXXIUJZSLPZZIM-UHFFFAOYSA-N | Q15257 | Serine/threonine-protein phosphatase 2A activator |
BindingDB, PubChem
BindingDB:BDBM50544440; PubChem:CID156020577
|
Local ready
Direct docking supported
|
|
E3L060052
BDB060052
|
Keap1-Nrf2-IN-13
COc1ccc(S(=O)(=O)N(Cc2ccccc2CN([C@@H](C)C(=O)O)S(=O)(=O)c2ccc(OC)cc2)[C@@H](C)C(=O)O)cc1
|
C28H32N2O10S2 620.702000 |
HTAPIMRLIHBYTM-PMACEKPBSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50544955; PubChem:CID156015932
|
Local ready
Direct docking supported
|
|
E3L060053
BDB060053
|
BDBM50544956
COc1ccc(S(=O)(=O)N(Cc2ccccc2CN([C@H](C)C(=O)O)S(=O)(=O)c2ccc(OC)cc2)[C@H](C)C(=O)O)cc1
|
C28H32N2O10S2 620.702000 |
HTAPIMRLIHBYTM-WOJBJXKFSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50544956; PubChem:CID155007288
|
Local ready
Direct docking supported
|
|
E3L060054
BDB060054
|
BDBM50544957
COc1ccc(S(=O)(=O)N(Cc2ccccc2CN(C(Cc2nnn[nH]2)C(=O)O)S(=O)(=O)c2ccc(OC)cc2)C(Cc2nnn[nH]2)C(=O)O)cc1
|
C30H32N10O10S2 756.780000 |
ZFISTOBFYJGFNW-UHFFFAOYSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB
BindingDB:BDBM50544957
|
Local ready
Direct docking supported
|
|
E3L060055
BDB060055
|
BDBM50544958
O=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1c(F)cccc1F)S(=O)(=O)c1c(F)cccc1F
|
C24H20F4N2O8S2 604.556000 |
KCPIMILHXIWHRB-UHFFFAOYSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50544958; PubChem:CID156009785
|
Local ready
Direct docking supported
|
|
E3L060056
BDB060056
|
BDBM50544959
O=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(OCc2ccccc2)cc1
|
C38H36N2O10S2 744.844000 |
UGKMAGZZCXCLML-UHFFFAOYSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50544959; PubChem:CID154653396
|
Local ready
Direct docking supported
|
|
E3L060057
BDB060057
|
BDBM50544960
O=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1ccc2oc3ccccc3c2c1)S(=O)(=O)c1ccc2oc3ccccc3c2c1
|
C36H28N2O10S2 712.758000 |
OZASGGBTSGZAOO-UHFFFAOYSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50544960; PubChem:CID154653276
|
Local ready
Direct docking supported
|
|
E3L060058
BDB060058
|
BDBM50545149
Nc1ccccc1NC(=O)CCCCCNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
|
C28H28FN5O3 501.562000 |
ATDFXALCNPKLOR-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50545149; PubChem:CID153525072
|
Local ready
Direct docking supported
|
|
E3L060059
BDB060059
|
BDBM50545150
Nc1ccccc1NC(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
|
C28H26FN5O3 499.546000 |
RTNLYODALOPJJQ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50545150; PubChem:CID153525075
|
Local ready
Direct docking supported
|
|
E3L060060
BDB060060
|
BDBM50545151
Nc1ccc(F)cc1NC(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
|
C28H25F2N5O3 517.536000 |
XSNNYLLCIBEWBI-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50545151; PubChem:CID156017220
|
Local ready
Direct docking supported
|