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BDBM50321027

E3L052548
Internal ID: BDB052548
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB052548/BDB052548.sdf
Basic Properties
Compound ID
E3L052548
Internal ID
BDB052548
Molecular formula
C28H31N3O3
Molecular weight
457.574000
Exact mass
457.236542
XLogP
5.9097
TPSA
75.4300
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
BVWKAUMFAYUKCN-HSZRJFAPSA-N
SMILES
CCCC[C@@H]1CCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1
Aliases
BDBM50321027 (preferred) 1-[3-[3-[(2R)-2-butylpyrrolidine-1-carbonyl]phenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (source_name) BDBM50321027 (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:BDBM50321027 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50321027 Open - 10.1021/acs.jmedchem.8b00358 PMID: 29750408
PubChem CID145975241 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@@H]1CCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052548/BDB052548.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052548/BDB052548.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052548/BDB052548.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052548/BDB052548.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052548/BDB052548.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50321027 IC50 10 nM Very high DOI: 10.1021/acs.jmedchem.8b00358
PMID: 29750408 		1