< Back to small molecule database

BDBM736530

E3L037198
Internal ID: BDB037198
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037198/BDB037198.sdf
Basic Properties
Compound ID
E3L037198
Internal ID
BDB037198
Molecular formula
C19H19BrN4O6S
Molecular weight
511.354000
Exact mass
510.020867
XLogP
2.2334
TPSA
121.6400
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
KWZWFKPLVBSQML-UHFFFAOYSA-N
SMILES
COc1cc(OC)c(S(=O)(=O)NC(=O)c2ccc(Cn3cccn3)c(OC)n2)cc1Br
Aliases
BDBM736530 (preferred) 5-((1H-pyrazol-1-yl)methyl)-N-((5-bromo-2,4-dimethoxyphenyl)sulfonyl)-6-methoxypicolinamide (source_name) BDBM736530 (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:BDBM736530 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736530 Open - 10.7270/Q2TQ664V
PubChem CID172322858 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)c(S(=O)(=O)NC(=O)c2ccc(Cn3cccn3)c(OC)n2)cc1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037198/BDB037198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037198/BDB037198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037198/BDB037198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037198/BDB037198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037198/BDB037198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736530 IC50 10 nM Very high DOI: 10.7270/Q2TQ664V 1