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BDBM50109398

E3L045938
Internal ID: BDB045938
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB045938/BDB045938.sdf
Basic Properties
Compound ID
E3L045938
Internal ID
BDB045938
Molecular formula
C26H26N2O5
Molecular weight
446.503000
Exact mass
446.184172
XLogP
3.2996
TPSA
94.9900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
Ki unknown 560.00000000 nM
9 activity record(s) imported
InChIKey
LNENLABLFGGAFF-BHIFYINESA-N
SMILES
O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O
Aliases
BDBM50109398 (preferred) (1s,2r)-2-{[(1s)-1-[(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)methyl]-3,4-Dihydroisoquinolin-2(1h)-Yl]carbonyl}cyclohexanecarboxylic Acid (source_name) BDBM50109398 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50109398 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50109398 Open - 10.1021/acs.jmedchem.9b00723; 10.1021/acsmedchemlett.9b00594; 10.7270/Q2B85DBT; 10.7270/Q2BK1HNP; 10.1016/j.bmcl.2013.03.013; 10.1021/acs.jmedchem.9b01451 PMID: 31411465; 32435379; 32668381; 37197451; 23562243; 32142281
PubChem CID56840728 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045938/BDB045938.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045938/BDB045938.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045938/BDB045938.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045938/BDB045938.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045938/BDB045938.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50109398 IC50 792 nM Moderate DOI: 10.1021/acsmedchemlett.9b00594
PMID: 32435379 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50109398 IC50 1400 nM Low DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50109398 IC50 710 nM Moderate DOI: 10.7270/Q2BK1HNP
PMID: 37197451 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50109398 EC50 26000 nM Low DOI: 10.1021/acs.jmedchem.9b00723
PMID: 31411465 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50109398 Kd 1000 nM Moderate DOI: 10.1016/j.bmcl.2013.03.013
PMID: 23562243 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50109398 Kd 2400 nM Low DOI: 10.1021/acs.jmedchem.9b00723
PMID: 31411465 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50109398 Kd 1900 nM Low DOI: 10.1021/acs.jmedchem.9b01451
PMID: 32142281 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50109398 Kd 753 nM Moderate DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50109398 Ki 560 nM Moderate DOI: 10.1021/acs.jmedchem.9b00723
PMID: 31411465 		1