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BDBM606659

E3L030044
Internal ID: BDB030044
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030044/BDB030044.sdf
Basic Properties
Compound ID
E3L030044
Internal ID
BDB030044
Molecular formula
C23H31ClFN5O5S
Molecular weight
544.049000
Exact mass
543.171846
XLogP
3.3369
TPSA
122.6300
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
ZEUQHPKMBRDMNL-UHFFFAOYSA-N
SMILES
CC1CCN(C(=O)OC(C)(C)C)CC1CS(=O)(=O)NNC(=O)c1cc(-c2cn(C)cn2)cc(Cl)c1F
Aliases
BDBM606659 (preferred) Tert-butyl 3-[[[3-chloro-2-fluoro-5-(1-methylimidazol-4-yl)benzoyl]amino]sulfamoylmethyl]-4-methylpiperidine-1-carboxylate (source_name) BDBM606659 (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:BDBM606659 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606659 Open - 10.7270/Q28G8QTD
PubChem CID168474407 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCN(C(=O)OC(C)(C)C)CC1CS(=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/BDB030044/BDB030044.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030044/BDB030044.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030044/BDB030044.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030044/BDB030044.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030044/BDB030044.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606659 IC50 30000 nM Low DOI: 10.7270/Q28G8QTD 1