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BDBM606667

E3L030052
Internal ID: BDB030052
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030052/BDB030052.sdf
Basic Properties
Compound ID
E3L030052
Internal ID
BDB030052
Molecular formula
C21H27ClFN5O4S
Molecular weight
499.996000
Exact mass
499.145631
XLogP
2.5415
TPSA
122.1900
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
MWSBJIPULYNSKU-UHFFFAOYSA-N
SMILES
CNC(=O)Cn1nc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCCCC3)c2)cc1C
Aliases
BDBM606667 (preferred) 2-[3-[3-chloro-5-[(cyclohexylmethylsulfonylamino)carbamoyl]-4-fluorophenyl]-5-methylpyrazol-1-yl]-N-methylacetamide (source_name) BDBM606667 (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:BDBM606667 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606667 Open - 10.7270/Q28G8QTD
PubChem CID168474415 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Cn1nc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCCCC3)c2)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030052/BDB030052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030052/BDB030052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030052/BDB030052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030052/BDB030052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030052/BDB030052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606667 IC50 30000 nM Low DOI: 10.7270/Q28G8QTD 1