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BDBM50262958

E3L050236
Internal ID: BDB050236
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB050236/BDB050236.sdf
Basic Properties
Compound ID
E3L050236
Internal ID
BDB050236
Molecular formula
C34H29N5O9S2
Molecular weight
715.766000
Exact mass
715.140670
XLogP
5.8230
TPSA
187.9700
HBA / HBD
10 / 3
Rotatable bonds
11
Heavy atoms / rings
50 / 6
Activity summary
IC50 unknown 260.00000000 nM
1 activity record(s) imported
InChIKey
ABULLFQDIISIAQ-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2cc3c(C(=O)NNc4ccc([N+](=O)[O-])cc4)c(C)n(S(=O)(=O)c4ccc(OC)cc4)c3c3ccccc23)cc1
Aliases
BDBM50262958 (preferred) 4-methoxy-N-[1-(4-methoxyphenyl)sulfonyl-2-methyl-3-[(4-nitroanilino)carbamoyl]benzo[g]indol-5-yl]benzenesulfonamide (source_name) BDBM50262958 (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:BDBM50262958 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50262958 Open - 10.1016/j.bmcl.2017.10.008 PMID: 29037947
PubChem CID137638786 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2cc3c(C(=O)NNc4ccc([N+](=O)[O-])cc4)c(C)n(S(=O)(=O)c4ccc(OC)cc4)c3c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050236/BDB050236.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050236/BDB050236.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050236/BDB050236.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050236/BDB050236.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050236/BDB050236.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50262958 IC50 260 nM Moderate DOI: 10.1016/j.bmcl.2017.10.008
PMID: 29037947 		1