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BDBM606774

E3L030158
Internal ID: BDB030158
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030158/BDB030158.sdf
Basic Properties
Compound ID
E3L030158
Internal ID
BDB030158
Molecular formula
C24H19ClF2N4O4S
Molecular weight
532.956000
Exact mass
532.078360
XLogP
4.2210
TPSA
102.3200
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
TVSIXMXURKPEPC-UHFFFAOYSA-N
SMILES
Cn1cnc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)c3cccc(OCc4ccccc4)c3F)c2)c1
Aliases
BDBM606774 (preferred) 3-chloro-2-fluoro-N'-(2-fluoro-3-phenylmethoxyphenyl)sulfonyl-5-(1-methylimidazol-4-yl)benzohydrazide (source_name) BDBM606774 (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:BDBM606774 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606774 Open - 10.7270/Q28G8QTD
PubChem CID168474506 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)c3cccc(OCc4ccccc4)c3F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030158/BDB030158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030158/BDB030158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030158/BDB030158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030158/BDB030158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030158/BDB030158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606774 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1