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BDBM50614970

E3L063206
Internal ID: BDB063206
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB063206/BDB063206.sdf
Basic Properties
Compound ID
E3L063206
Internal ID
BDB063206
Molecular formula
C24H29NO3
Molecular weight
379.500000
Exact mass
379.214744
XLogP
4.3846
TPSA
66.4000
HBA / HBD
2 / 2
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 99000.00000000 nM
1 activity record(s) imported
InChIKey
HZBYLWNNHCOHTB-JTHBVZDNSA-N
SMILES
CC[C@H](C(=O)O)[C@H](NC(=O)Cc1ccc2c(c1)CCCC2)c1ccc(C)cc1
Aliases
BDBM50614970 (preferred) (2S)-2-[(S)-(4-methylphenyl)-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]butanoic acid (source_name) BDBM50614970 (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:BDBM50614970 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50614970 Open - 10.7270/Q2BK1HNP PMID: 37197451
PubChem CID171350142 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C(=O)O)[C@H](NC(=O)Cc1ccc2c(c1)CCCC2)c1ccc(C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063206/BDB063206.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063206/BDB063206.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063206/BDB063206.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063206/BDB063206.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063206/BDB063206.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50614970 IC50 99000 nM Low DOI: 10.7270/Q2BK1HNP
PMID: 37197451 		1