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BDBM701151

E3L034938
Internal ID: BDB034938
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB034938/BDB034938.sdf
Basic Properties
Compound ID
E3L034938
Internal ID
BDB034938
Molecular formula
C37H27NO8S2
Molecular weight
677.756000
Exact mass
677.117809
XLogP
7.6467
TPSA
146.1200
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
48 / 6
Activity summary
IC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
MPRGLMCOQWKBCR-UHFFFAOYSA-N
SMILES
O=C(O)C(c1ccc(N(C(=O)O)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc12)S(=O)(=O)c1ccc(-c2ccccc2)cc1
Aliases
BDBM701151 (preferred) BDBM701151 (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:BDBM701151 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701151 Open - 10.7270/Q23T9NQH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C(c1ccc(N(C(=O)O)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc12)S(=O)(=O)c1ccc(-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034938/BDB034938.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034938/BDB034938.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034938/BDB034938.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034938/BDB034938.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034938/BDB034938.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM701151 IC50 70 nM High DOI: 10.7270/Q23T9NQH 1