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BDBM701160

E3L034943
Internal ID: BDB034943
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB034943/BDB034943.sdf
Basic Properties
Compound ID
E3L034943
Internal ID
BDB034943
Molecular formula
C30H24N2O8S2
Molecular weight
604.662000
Exact mass
604.097408
XLogP
4.5528
TPSA
149.3600
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 420.00000000 nM
1 activity record(s) imported
InChIKey
GABPVRRWVDKCED-UHFFFAOYSA-N
SMILES
O=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc3ccccc3c2)cc1)S(=O)(=O)c1ccc2ccccc2c1
Aliases
BDBM701160 (preferred) BDBM701160 (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:BDBM701160 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701160 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)c2ccc3ccccc3c2)cc1)S(=O)(=O)c1ccc2ccccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034943/BDB034943.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034943/BDB034943.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034943/BDB034943.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034943/BDB034943.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034943/BDB034943.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM701160 IC50 420 nM Moderate DOI: 10.7270/Q23T9NQH 1