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BDBM662985

E3L033562
Internal ID: BDB033562
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB033562/BDB033562.sdf
Basic Properties
Compound ID
E3L033562
Internal ID
BDB033562
Molecular formula
C21H20N4O6S
Molecular weight
456.480000
Exact mass
456.110355
XLogP
2.8255
TPSA
117.7100
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 0.60000000 nM
3 activity record(s) imported
InChIKey
BYICTVGRFYUHAA-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c3c(c12)OCC3
Aliases
BDBM662985 (preferred) Synthesis of 7-chloro-1-(2-chlorophenyl)-4-(prop-2-yn-1-ylamino)quinazolin-2(1H)-one (source_name) BDBM662985 (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:BDBM662985 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM662985 Open - 10.7270/Q20C512M; 10.7270/Q2348QZ6; 10.7270/Q23201D1
PubChem CID167459623 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c3c(c12)OCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033562/BDB033562.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033562/BDB033562.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033562/BDB033562.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033562/BDB033562.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033562/BDB033562.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM662985 IC50 20 nM High DOI: 10.7270/Q2348QZ6 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM662985 IC50 5 nM Very high DOI: 10.7270/Q20C512M 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM662985 IC50 0.6 nM Very high DOI: 10.7270/Q23201D1 1