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BDBM50601802

E3L062450
Internal ID: BDB062450
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062450/BDB062450.sdf
Basic Properties
Compound ID
E3L062450
Internal ID
BDB062450
Molecular formula
C25H24N6O3
Molecular weight
456.506000
Exact mass
456.190989
XLogP
3.3389
TPSA
106.1400
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 41.00000000 nM
2 activity record(s) imported
InChIKey
RSPIKPFHLPIDKV-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3c3cn(C)nn3)c2)c1
Aliases
BDBM50601802 (preferred) 1-[3-[3-(Dimethylcarbamoyl)phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (source_name) BDBM50601802 (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:BDBM50601802 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601802 Open - 10.7270/Q2JS9VJF PMID: 34705450
PubChem CID168293617 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3c3cn(C)nn3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062450/BDB062450.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062450/BDB062450.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062450/BDB062450.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062450/BDB062450.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062450/BDB062450.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50601802 IC50 41 nM High DOI: 10.7270/Q2JS9VJF
PMID: 34705450 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50601802 IC50 >1000 nM Moderate DOI: 10.7270/Q2JS9VJF
PMID: 34705450 		1