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BDBM606807

E3L030191
Internal ID: BDB030191
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030191/BDB030191.sdf
Basic Properties
Compound ID
E3L030191
Internal ID
BDB030191
Molecular formula
C28H39ClFN5O7S
Molecular weight
644.166000
Exact mass
643.224275
XLogP
5.7007
TPSA
148.9300
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
43 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
XBLSZSRZUXSNKN-UHFFFAOYSA-N
SMILES
Cn1cnc(-c2cc(C(=O)NNS(=O)(=O)CC3CCCCC3)c(F)c(Cl)c2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
Aliases
BDBM606807 (preferred) tert-butyl N-[2-chloro-4-[(cyclohexylmethylsulfonylamino)carbamoyl]-3-fluoro-6-(1-methylimidazol-4-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (source_name) BDBM606807 (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:BDBM606807 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606807 Open - 10.7270/Q28G8QTD
PubChem CID168474536 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(-c2cc(C(=O)NNS(=O)(=O)CC3CCCCC3)c(F)c(Cl)c2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030191/BDB030191.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030191/BDB030191.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030191/BDB030191.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030191/BDB030191.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030191/BDB030191.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606807 IC50 >100000 nM Low DOI: 10.7270/Q28G8QTD 1