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BDBM606802

E3L030186
Internal ID: BDB030186
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030186/BDB030186.sdf
Basic Properties
Compound ID
E3L030186
Internal ID
BDB030186
Molecular formula
C21H27ClFN5O4S
Molecular weight
499.996000
Exact mass
499.145631
XLogP
2.6602
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
DYOPWYYBOBPPSK-UHFFFAOYSA-N
SMILES
CC(=O)NCc1c(-c2cn(C)cn2)cc(C(=O)NNS(=O)(=O)CC2CCCCC2)c(F)c1Cl
Aliases
BDBM606802 (preferred) N-[[2-chloro-4-[(cyclohexylmethylsulfonylamino)carbamoyl]-3-fluoro-6-(1-methylimidazol-4-yl)phenyl]methyl]acetamide (source_name) BDBM606802 (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:BDBM606802 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606802 Open - 10.7270/Q28G8QTD
PubChem CID168474531 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCc1c(-c2cn(C)cn2)cc(C(=O)NNS(=O)(=O)CC2CCCCC2)c(F)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030186/BDB030186.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030186/BDB030186.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030186/BDB030186.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030186/BDB030186.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030186/BDB030186.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606802 IC50 30000 nM Low DOI: 10.7270/Q28G8QTD 1