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BDBM736535

E3L037203
Internal ID: BDB037203
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037203/BDB037203.sdf
Basic Properties
Compound ID
E3L037203
Internal ID
BDB037203
Molecular formula
C22H24N4O6S
Molecular weight
472.523000
Exact mass
472.141655
XLogP
2.2511
TPSA
121.6400
HBA / HBD
8 / 1
Rotatable bonds
10
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
USUXSNUCMFHGRL-UHFFFAOYSA-N
SMILES
COc1cccc(OCC2CC2)c1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(OC)n1
Aliases
BDBM736535 (preferred) 5-((1H-pyrazol-1-yl)methyl)-N-((2-(cyclopropylmethoxy)-6-methoxyphenyl)sulfonyl)-6-methoxypicolinamide (source_name) BDBM736535 (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:BDBM736535 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736535 Open - 10.7270/Q2TQ664V
PubChem CID172323082 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OCC2CC2)c1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037203/BDB037203.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037203/BDB037203.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037203/BDB037203.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037203/BDB037203.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037203/BDB037203.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736535 IC50 12 nM High DOI: 10.7270/Q2TQ664V 1