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BDBM606825

E3L030208
Internal ID: BDB030208
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030208/BDB030208.sdf
Basic Properties
Compound ID
E3L030208
Internal ID
BDB030208
Molecular formula
C20H23ClFN3O3S
Molecular weight
439.940000
Exact mass
439.113268
XLogP
3.0183
TPSA
87.3000
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
ASSGAHDULIBGBS-CQSZACIVSA-N
SMILES
Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C[C@@H]3CCCNC3)c2)c1
Aliases
BDBM606825 (preferred) 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[[(3R)-piperidin-3-yl]methylsulfonyl]benzohydrazide (source_name) BDBM606825 (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:BDBM606825 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606825 Open - 10.7270/Q28G8QTD
PubChem CID167076745 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C[C@@H]3CCCNC3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030208/BDB030208.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030208/BDB030208.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030208/BDB030208.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030208/BDB030208.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030208/BDB030208.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606825 IC50 >100000 nM Low DOI: 10.7270/Q28G8QTD 1