< Back to small molecule database

BDBM736436

E3L037106
Internal ID: BDB037106
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037106/BDB037106.sdf
Basic Properties
Compound ID
E3L037106
Internal ID
BDB037106
Molecular formula
C25H29N3O4S
Molecular weight
467.591000
Exact mass
467.187877
XLogP
4.2336
TPSA
90.2900
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
DWJANPQNWZIWNR-UHFFFAOYSA-N
SMILES
COc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(C2CC2)c1
Aliases
BDBM736436 (preferred) 4-((1H-pyrazol-1-yl)methyl)-N-((5-(tert-butyl)-2-methoxyphenyl)sulfonyl)-3-cyclopropylbenzamide (source_name) BDBM736436 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM736436 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736436 Open - 10.7270/Q2TQ664V; 10.7270/Q2QC0898
PubChem CID172322949 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037106/BDB037106.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037106/BDB037106.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037106/BDB037106.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037106/BDB037106.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037106/BDB037106.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736436 IC50 20 nM High DOI: 10.7270/Q2TQ664V 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736436 IC50 >100 nM Uncertain DOI: 10.7270/Q2QC0898 1