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BDBM50601807

E3L062455
Internal ID: BDB062455
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062455/BDB062455.sdf
Basic Properties
Compound ID
E3L062455
Internal ID
BDB062455
Molecular formula
C25H31N3O3
Molecular weight
421.541000
Exact mass
421.236542
XLogP
4.7342
TPSA
75.4300
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
KFMAODZLDUERIC-QUCCMNQESA-N
SMILES
O=C(O)c1cnn(-c2cccc([C@@H]3CCC[C@H](C(=O)N4CCCCC4)C3)c2)c1C1CC1
Aliases
BDBM50601807 (preferred) 5-cyclopropyl-1-[3-[(1R,3S)-3-(piperidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid (source_name) BDBM50601807 (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:BDBM50601807 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601807 Open - 10.7270/Q2JS9VJF PMID: 34705450
PubChem CID129024624 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cnn(-c2cccc([C@@H]3CCC[C@H](C(=O)N4CCCCC4)C3)c2)c1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062455/BDB062455.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062455/BDB062455.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062455/BDB062455.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062455/BDB062455.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062455/BDB062455.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50601807 IC50 300 nM Moderate DOI: 10.7270/Q2JS9VJF
PMID: 34705450 		1