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BDBM701159

E3L034942
Internal ID: BDB034942
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB034942/BDB034942.sdf
Basic Properties
Compound ID
E3L034942
Internal ID
BDB034942
Molecular formula
C34H28N2O10S2
Molecular weight
688.736000
Exact mass
688.118537
XLogP
5.8310
TPSA
167.8200
HBA / HBD
8 / 2
Rotatable bonds
14
Heavy atoms / rings
48 / 5
Activity summary
IC50 unknown 570.00000000 nM
1 activity record(s) imported
InChIKey
IBEJAJJDUUKCJU-UHFFFAOYSA-N
SMILES
O=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Aliases
BDBM701159 (preferred) BDBM701159 (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:BDBM701159 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701159 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)c2ccc(Oc3ccccc3)cc2)cc1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034942/BDB034942.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034942/BDB034942.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034942/BDB034942.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034942/BDB034942.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034942/BDB034942.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM701159 IC50 570 nM Moderate DOI: 10.7270/Q23T9NQH 1