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BDBM606849

E3L030232
Internal ID: BDB030232
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030232/BDB030232.sdf
Basic Properties
Compound ID
E3L030232
Internal ID
BDB030232
Molecular formula
C25H32FN3O5S
Molecular weight
505.612000
Exact mass
505.204670
XLogP
4.0124
TPSA
104.8100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 3
Activity summary
IC50 < 10000.00000000 nM
2 activity record(s) imported
InChIKey
CZOIPQLIMUPOHR-UHFFFAOYSA-N
SMILES
Cc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)CC2CCCN(C(=O)OC(C)(C)C)C2)c1F
Aliases
BDBM606849 (preferred) Tert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate (source_name) BDBM606849 (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:BDBM606849 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606849 Open - 10.7270/Q28G8QTD
PubChem CID134581174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)CC2CCCN(C(=O)OC(C)(C)C)C2)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030232/BDB030232.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030232/BDB030232.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030232/BDB030232.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030232/BDB030232.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030232/BDB030232.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606849 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 2 source records