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BDBM606428

E3L029821
Internal ID: BDB029821
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029821/BDB029821.sdf
Basic Properties
Compound ID
E3L029821
Internal ID
BDB029821
Molecular formula
C14H12ClFN6O3S
Molecular weight
398.807000
Exact mass
398.036415
XLogP
1.2260
TPSA
121.7700
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
VBNAXZUTWXYEGB-UHFFFAOYSA-N
SMILES
Cn1cnc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)c3cn[nH]c3)c2)c1
Aliases
BDBM606428 (preferred) 3-chloro-2-fluoro-5-(1-methylimidazol-4-yl)-N'-(1H-pyrazol-4-ylsulfonyl)benzohydrazide (source_name) BDBM606428 (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:BDBM606428 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606428 Open - 10.7270/Q28G8QTD
PubChem CID168474194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)c3cn[nH]c3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029821/BDB029821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029821/BDB029821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029821/BDB029821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029821/BDB029821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029821/BDB029821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606428 IC50 30000 nM Low DOI: 10.7270/Q28G8QTD 1