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BDBM736458

E3L037128
Internal ID: BDB037128
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037128/BDB037128.sdf
Basic Properties
Compound ID
E3L037128
Internal ID
BDB037128
Molecular formula
C22H22FN3O5S
Molecular weight
459.499000
Exact mass
459.126420
XLogP
3.0838
TPSA
99.5200
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
DRNGCIULJGPZQF-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(C2CC2)c1F
Aliases
BDBM736458 (preferred) 4-((1H-pyrazol-1-yl)methyl)-3-cyclopropyl-N-((2,6-dimethoxyphenyl)sulfonyl)-2-fluorobenzamide (source_name) BDBM736458 (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:BDBM736458 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736458 Open - 10.7270/Q2TQ664V
PubChem CID172322725 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(C2CC2)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037128/BDB037128.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037128/BDB037128.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037128/BDB037128.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037128/BDB037128.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037128/BDB037128.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736458 IC50 15 nM High DOI: 10.7270/Q2TQ664V 1