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BDBM50601809

E3L062457
Internal ID: BDB062457
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062457/BDB062457.sdf
Basic Properties
Compound ID
E3L062457
Internal ID
BDB062457
Molecular formula
C33H34N4O3
Molecular weight
534.660000
Exact mass
534.263091
XLogP
6.6984
TPSA
88.3200
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 221.00000000 nM
1 activity record(s) imported
InChIKey
BGAKMUMIFCPJLV-UHFFFAOYSA-N
SMILES
CCCC1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3c3cccnc3)c2)c1
Aliases
BDBM50601809 (preferred) 1-[3-[3-(2-Propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylic acid (source_name) BDBM50601809 (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:BDBM50601809 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601809 Open - 10.7270/Q2JS9VJF PMID: 34705450
PubChem CID126754761 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3c3cccnc3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062457/BDB062457.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062457/BDB062457.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062457/BDB062457.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062457/BDB062457.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062457/BDB062457.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50601809 IC50 221 nM Moderate DOI: 10.7270/Q2JS9VJF
PMID: 34705450 		1