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BDBM606816

E3L030199
Internal ID: BDB030199
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030199/BDB030199.sdf
Basic Properties
Compound ID
E3L030199
Internal ID
BDB030199
Molecular formula
C20H16ClFN2O3S
Molecular weight
418.877000
Exact mass
418.055419
XLogP
4.0778
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
LJVINCTXCDKOQQ-UHFFFAOYSA-N
SMILES
Cc1c(-c2ccccc2)ccc(F)c1C(=O)NNS(=O)(=O)c1ccc(Cl)cc1
Aliases
BDBM606816 (preferred) N'-(4-chlorophenyl)sulfonyl-6-fluoro-2-methyl-3-phenylbenzohydrazide (source_name) BDBM606816 (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:BDBM606816 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606816 Open - 10.7270/Q28G8QTD
PubChem CID134581268 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(-c2ccccc2)ccc(F)c1C(=O)NNS(=O)(=O)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030199/BDB030199.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030199/BDB030199.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030199/BDB030199.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030199/BDB030199.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030199/BDB030199.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606816 IC50 30000 nM Low DOI: 10.7270/Q28G8QTD 1