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BDBM606647

E3L030032
Internal ID: BDB030032
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030032/BDB030032.sdf
Basic Properties
Compound ID
E3L030032
Internal ID
BDB030032
Molecular formula
C21H28ClFN6O4S
Molecular weight
515.011000
Exact mass
514.156530
XLogP
2.2738
TPSA
125.4300
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
HHNZXKPHXIGIST-UHFFFAOYSA-N
SMILES
CCN(C)C(=O)NC1CCC(CS(=O)(=O)NNC(=O)c2cc(-c3cn(C)cn3)cc(Cl)c2F)C1
Aliases
BDBM606647 (preferred) 3-[3-[[[3-Chloro-2-fluoro-5-(1-methylimidazol-4-yl)benzoyl]amino]sulfamoylmethyl]cyclopentyl]-1-ethyl-1-methylurea (source_name) BDBM606647 (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:BDBM606647 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606647 Open - 10.7270/Q28G8QTD
PubChem CID168474395 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C)C(=O)NC1CCC(CS(=O)(=O)NNC(=O)c2cc(-c3cn(C)cn3)cc(Cl)c2F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030032/BDB030032.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030032/BDB030032.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030032/BDB030032.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030032/BDB030032.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030032/BDB030032.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606647 IC50 30000 nM Low DOI: 10.7270/Q28G8QTD 1