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BDBM606633

E3L030018
Internal ID: BDB030018
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030018/BDB030018.sdf
Basic Properties
Compound ID
E3L030018
Internal ID
BDB030018
Molecular formula
C21H25ClFN5O4S
Molecular weight
497.980000
Exact mass
497.129981
XLogP
2.2333
TPSA
113.4000
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
MBHQELFPLWRGPJ-RFUYNDQBSA-N
SMILES
CC(=O)N1[C@H]2CC[C@@H](CS(=O)(=O)NNC(=O)c3cc(-c4cn(C)cn4)cc(Cl)c3F)[C@@H]1CC2
Aliases
BDBM606633 (preferred) N'-[[(1S,2R,5S)-8-acetyl-8-azabicyclo[3.2.1]octan-2-yl]methylsulfonyl]-3-chloro-2-fluoro-5-(1-methylimidazol-4-yl)benzohydrazide (source_name) BDBM606633 (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:BDBM606633 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606633 Open - 10.7270/Q28G8QTD
PubChem CID168474381 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1[C@H]2CC[C@@H](CS(=O)(=O)NNC(=O)c3cc(-c4cn(C)cn4)cc(Cl)c3F)[C@@H]1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030018/BDB030018.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030018/BDB030018.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030018/BDB030018.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030018/BDB030018.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030018/BDB030018.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606633 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1