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BDBM701157

E3L034940
Internal ID: BDB034940
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB034940/BDB034940.sdf
Basic Properties
Compound ID
E3L034940
Internal ID
BDB034940
Molecular formula
C30H26N2O10S2
Molecular weight
638.676000
Exact mass
638.102887
XLogP
3.2694
TPSA
167.8200
HBA / HBD
8 / 2
Rotatable bonds
10
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 164.00000000 nM
1 activity record(s) imported
InChIKey
RGSVFUNXINXQMB-UHFFFAOYSA-N
SMILES
O=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc3c(c2)OCC3)c2ccccc12)S(=O)(=O)c1ccc2c(c1)OCC2
Aliases
BDBM701157 (preferred) BDBM701157 (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:BDBM701157 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701157 Open - 10.7270/Q23T9NQH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc3c(c2)OCC3)c2ccccc12)S(=O)(=O)c1ccc2c(c1)OCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034940/BDB034940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034940/BDB034940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034940/BDB034940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034940/BDB034940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034940/BDB034940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM701157 IC50 164 nM Moderate DOI: 10.7270/Q23T9NQH 1