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BDBM757317

E3L039707
Internal ID: BDB039707
Activity data available Local docking-ready structure
Dock with Q92782 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB039707/BDB039707.sdf
Basic Properties
Compound ID
E3L039707
Internal ID
BDB039707
Molecular formula
C22H18N2O4S
Molecular weight
406.463000
Exact mass
406.098728
XLogP
4.2602
TPSA
88.4100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 123.00000000 nM
2 activity record(s) imported
InChIKey
XAVVASHFBMVIMQ-UHFFFAOYSA-N
SMILES
CNc1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
Aliases
BDBM757317 (preferred) 6-(Methylamino)-N-(2-phenylphenyl)sulfonyl-benzofuran-2-carboxamide (source_name) BDBM757317 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92782 DPF1;BAF45B;NEUD4
Zinc finger protein neuro-d4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757317 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757317 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757317 Open - 10.7270/Q23N284Z
PubChem CID155233983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039707/BDB039707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039707/BDB039707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039707/BDB039707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039707/BDB039707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039707/BDB039707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM757317 IC50 123 nM Moderate DOI: 10.7270/Q23N284Z 1
Histone acetyltransferase KAT6A
Q92782
E3 ligase component 		BindingDB:BDBM757317 IC50 123 nM Moderate DOI: 10.7270/Q23N284Z 1