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BDBM562000

E3L026613
Internal ID: BDB026613
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB026613/BDB026613.sdf
Basic Properties
Compound ID
E3L026613
Internal ID
BDB026613
Molecular formula
C26H25N3O3S
Molecular weight
459.571000
Exact mass
459.161663
XLogP
5.0381
TPSA
71.5300
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 25000.00000000 nM
1 activity record(s) imported
InChIKey
MWAWHRKXXYWHIL-FQEVSTJZSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2cnc(N3CC[C@H](c4ccccc4)C3)c3ccccc23)cc1
Aliases
BDBM562000 (preferred) 4-methoxy-N-[1-[(3R)-3-phenylpyrrolidin-1-yl]isoquinolin-4-yl]benzenesulfonamide (source_name) BDBM562000 (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:BDBM562000 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562000 Open - 10.7270/Q23J3H63
PubChem CID139559765 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2cnc(N3CC[C@H](c4ccccc4)C3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026613/BDB026613.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026613/BDB026613.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026613/BDB026613.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026613/BDB026613.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026613/BDB026613.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM562000 IC50 >25000 nM Low DOI: 10.7270/Q23J3H63 1