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BDBM50407239

E3L055275
Internal ID: BDB055275
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB055275/BDB055275.sdf
Basic Properties
Compound ID
E3L055275
Internal ID
BDB055275
Molecular formula
C32H33BN2O5
Molecular weight
536.437000
Exact mass
536.248253
XLogP
4.3733
TPSA
78.7900
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 97.00000000 nM
1 activity record(s) imported
InChIKey
CDAORYDEXZVXAW-UHFFFAOYSA-N
SMILES
CC1(C)OB(c2ccc(COn3c(C(=O)NCc4ccc(-c5ccccc5)cc4)cccc3=O)cc2)OC1(C)C
Aliases
BDBM50407239 (preferred) 6-oxo-N-[(4-phenylphenyl)methyl]-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]pyridine-2-carboxamide (source_name) BDBM50407239 (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:BDBM50407239 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50407239 Open - 10.7270/Q2QV3RQD PMID: 33356214
PubChem CID49804610 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)OB(c2ccc(COn3c(C(=O)NCc4ccc(-c5ccccc5)cc4)cccc3=O)cc2)OC1(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055275/BDB055275.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055275/BDB055275.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055275/BDB055275.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055275/BDB055275.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055275/BDB055275.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50407239 IC50 97 nM High DOI: 10.7270/Q2QV3RQD
PMID: 33356214 		1