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BDBM50180851

E3L047725
Internal ID: BDB047725
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB047725/BDB047725.sdf
Basic Properties
Compound ID
E3L047725
Internal ID
BDB047725
Molecular formula
C24H23ClN4O4S
Molecular weight
498.992000
Exact mass
498.112854
XLogP
4.0490
TPSA
105.3900
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 270.00000000 nM
3 activity record(s) imported
InChIKey
NICLDNFOUWEYPY-FQEVSTJZSA-N
SMILES
CN(Cc1cc([C@H](CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)c1ccccc1
Aliases
BDBM50180851 (preferred) (3s)-3-{4-Chloro-3-[(N-Methylbenzenesulfonamido) Methyl]phenyl}-3-(1-Methyl-1h-1,2,3-Benzotriazol-5-Yl)propanoic Acid (source_name) BDBM50180851 (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:BDBM50180851 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50180851 Open - 10.7270/Q25X2C17; 10.1021/acs.jmedchem.6b00228 PMID: 27031670
PubChem CID118170891 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1cc([C@H](CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047725/BDB047725.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047725/BDB047725.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047725/BDB047725.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047725/BDB047725.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047725/BDB047725.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50180851 IC50 270 nM Moderate DOI: 10.1021/acs.jmedchem.6b00228
PMID: 27031670 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50180851 IC50 550 nM Moderate DOI: 10.7270/Q25X2C17 1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50180851 Kd 670 nM Moderate DOI: 10.1021/acs.jmedchem.6b00228
PMID: 27031670 		1