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BDBM50491278

E3L057711
Internal ID: BDB057711
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB057711/BDB057711.sdf
Basic Properties
Compound ID
E3L057711
Internal ID
BDB057711
Molecular formula
C26H26N2O5
Molecular weight
446.503000
Exact mass
446.184172
XLogP
3.2996
TPSA
94.9900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
Kd unknown 700000.00000000 nM
1 activity record(s) imported
InChIKey
LNENLABLFGGAFF-UHFFFAOYSA-N
SMILES
O=C(O)C1CCCCC1C(=O)N1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O
Aliases
BDBM50491278 (preferred) 2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (source_name) BDBM50491278 (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:BDBM50491278 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50491278 Open - 10.1016/j.bmcl.2013.03.013 PMID: 23562243
PubChem CID3307826 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C1CCCCC1C(=O)N1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057711/BDB057711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057711/BDB057711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057711/BDB057711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057711/BDB057711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057711/BDB057711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50491278 Kd 700000 nM Low DOI: 10.1016/j.bmcl.2013.03.013
PMID: 23562243 		1