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BDBM606577

E3L029962
Internal ID: BDB029962
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029962/BDB029962.sdf
Basic Properties
Compound ID
E3L029962
Internal ID
BDB029962
Molecular formula
C21H27ClFN5O4S
Molecular weight
499.996000
Exact mass
499.145631
XLogP
2.5288
TPSA
122.1900
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
YJOPDQPAYHZRHK-OTVXOJSOSA-N
SMILES
CCC(=O)N[C@H]1CC[C@@H](CS(=O)(=O)NNC(=O)c2cc(-c3cn(C)cn3)cc(Cl)c2F)CC1
Aliases
BDBM606577 (preferred) BDBM606577 (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:BDBM606577 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606577 Open - 10.7270/Q28G8QTD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@H]1CC[C@@H](CS(=O)(=O)NNC(=O)c2cc(-c3cn(C)cn3)cc(Cl)c2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029962/BDB029962.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029962/BDB029962.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029962/BDB029962.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029962/BDB029962.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029962/BDB029962.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606577 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1