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BDBM736548

E3L037216
Internal ID: BDB037216
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037216/BDB037216.sdf
Basic Properties
Compound ID
E3L037216
Internal ID
BDB037216
Molecular formula
C20H21N5O5S
Molecular weight
443.485000
Exact mass
443.126340
XLogP
1.7347
TPSA
125.3000
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 34.00000000 nM
1 activity record(s) imported
InChIKey
PXWVHGBZEBNMNA-UHFFFAOYSA-N
SMILES
COc1ccc(C2CC2)cc1S(=O)(=O)NC(=O)c1ncc(Cn2cccn2)c(OC)n1
Aliases
BDBM736548 (preferred) 5-((1H-pyrazol-1-yl)methyl)-N-((5-cyclopropyl-2-methoxyphenyl)sulfonyl)-4-methoxypyrimidine-2-carboxamide (source_name) BDBM736548 (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:BDBM736548 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736548 Open - 10.7270/Q2TQ664V
PubChem CID176312513 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2CC2)cc1S(=O)(=O)NC(=O)c1ncc(Cn2cccn2)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037216/BDB037216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037216/BDB037216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037216/BDB037216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037216/BDB037216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037216/BDB037216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736548 IC50 34 nM High DOI: 10.7270/Q2TQ664V 1