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BDBM606769

E3L030153
Internal ID: BDB030153
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030153/BDB030153.sdf
Basic Properties
Compound ID
E3L030153
Internal ID
BDB030153
Molecular formula
C19H22ClF4N5O3S
Molecular weight
511.929000
Exact mass
511.106801
XLogP
2.7181
TPSA
96.3300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
AFNZIWOSCWFPKD-UHFFFAOYSA-N
SMILES
Cn1cnc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCCN(CC(F)(F)F)C3)c2)c1
Aliases
BDBM606769 (preferred) 3-chloro-2-fluoro-5-(1-methylimidazol-4-yl)-N'-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methylsulfonyl]benzohydrazide (source_name) BDBM606769 (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:BDBM606769 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606769 Open - 10.7270/Q28G8QTD
PubChem CID168474501 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)CC3CCCN(CC(F)(F)F)C3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030153/BDB030153.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030153/BDB030153.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030153/BDB030153.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030153/BDB030153.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030153/BDB030153.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606769 IC50 30000 nM Low DOI: 10.7270/Q28G8QTD 1