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BDBM50180852

E3L047726
Internal ID: BDB047726
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB047726/BDB047726.sdf
Basic Properties
Compound ID
E3L047726
Internal ID
BDB047726
Molecular formula
C19H21ClN4O4S
Molecular weight
436.921000
Exact mass
436.097204
XLogP
2.6197
TPSA
105.3900
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 55.00000000 nM
3 activity record(s) imported
InChIKey
USDLDJOPUXHGLC-UHFFFAOYSA-N
SMILES
CN(Cc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(C)(=O)=O
Aliases
BDBM50180852 (preferred) I(2)-[4-Chloro-3-[[methyl(methylsulfonyl)amino]methyl]phenyl]-1-methyl-1H-benzotriazole-5-propanoic acid (source_name) BDBM50180852 (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:BDBM50180852 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50180852 Open - 10.7270/Q25X2C17; 10.1021/acs.jmedchem.6b00228 PMID: 27031670
PubChem CID118170474 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047726/BDB047726.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047726/BDB047726.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047726/BDB047726.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047726/BDB047726.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047726/BDB047726.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50180852 IC50 3400 nM Low DOI: 10.1021/acs.jmedchem.6b00228
PMID: 27031670 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50180852 IC50 55 nM High DOI: 10.7270/Q25X2C17 1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50180852 Kd 4000 nM Low DOI: 10.1021/acs.jmedchem.6b00228
PMID: 27031670 		1