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BDBM50262956

E3L050234
Internal ID: BDB050234
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB050234/BDB050234.sdf
Basic Properties
Compound ID
E3L050234
Internal ID
BDB050234
Molecular formula
C29H28N4O7S2
Molecular weight
608.698000
Exact mass
608.139941
XLogP
4.0221
TPSA
144.8300
HBA / HBD
8 / 3
Rotatable bonds
9
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 290.00000000 nM
1 activity record(s) imported
InChIKey
FRVVFBHYTIYFMV-UHFFFAOYSA-N
SMILES
CNNC(=O)c1c(C)n(S(=O)(=O)c2ccc(OC)cc2)c2c1cc(NS(=O)(=O)c1ccc(OC)cc1)c1ccccc12
Aliases
BDBM50262956 (preferred) 4-methoxy-N-[1-(4-methoxyphenyl)sulfonyl-2-methyl-3-(methylaminocarbamoyl)benzo[g]indol-5-yl]benzenesulfonamide (source_name) BDBM50262956 (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:BDBM50262956 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50262956 Open - 10.1016/j.bmcl.2017.10.008 PMID: 29037947
PubChem CID137637791 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNNC(=O)c1c(C)n(S(=O)(=O)c2ccc(OC)cc2)c2c1cc(NS(=O)(=O)c1ccc(OC)cc1)c1ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050234/BDB050234.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050234/BDB050234.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050234/BDB050234.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050234/BDB050234.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050234/BDB050234.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50262956 IC50 290 nM Moderate DOI: 10.1016/j.bmcl.2017.10.008
PMID: 29037947 		1