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BDBM606619

E3L030004
Internal ID: BDB030004
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030004/BDB030004.sdf
Basic Properties
Compound ID
E3L030004
Internal ID
BDB030004
Molecular formula
C17H21ClFN5O3S
Molecular weight
429.905000
Exact mass
429.103766
XLogP
1.2993
TPSA
105.1200
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
SQGKQYDSDVYMKA-PWSUYJOCSA-N
SMILES
C[C@@H]1CNC[C@H]1CS(=O)(=O)NNC(=O)c1cc(-c2cn(C)cn2)cc(Cl)c1F
Aliases
BDBM606619 (preferred) 3-chloro-2-fluoro-5-(1-methylimidazol-4-yl)-N'-[[(3S,4S)-4-methylpyrrolidin-3-yl]methylsulfonyl]benzohydrazide (source_name) BDBM606619 (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:BDBM606619 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606619 Open - 10.7270/Q28G8QTD
PubChem CID168474367 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CNC[C@H]1CS(=O)(=O)NNC(=O)c1cc(-c2cn(C)cn2)cc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030004/BDB030004.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030004/BDB030004.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030004/BDB030004.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030004/BDB030004.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030004/BDB030004.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606619 IC50 30000 nM Low DOI: 10.7270/Q28G8QTD 1