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BDBM606514

E3L029903
Internal ID: BDB029903
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029903/BDB029903.sdf
Basic Properties
Compound ID
E3L029903
Internal ID
BDB029903
Molecular formula
C26H30ClFN6O5S
Molecular weight
593.081000
Exact mass
592.167095
XLogP
3.0726
TPSA
134.6600
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
40 / 4
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
DOTCLGXBHYFXII-IZAXUBKRSA-N
SMILES
COc1ccc(CN(C)C(=O)N[C@H]2C[C@@H](CS(=O)(=O)NNC(=O)c3cc(-c4cn(C)cn4)cc(Cl)c3F)C2)cc1
Aliases
BDBM606514 (preferred) BDBM606514 (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:BDBM606514 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606514 Open - 10.7270/Q28G8QTD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN(C)C(=O)N[C@H]2C[C@@H](CS(=O)(=O)NNC(=O)c3cc(-c4cn(C)cn4)cc(Cl)c3F)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029903/BDB029903.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029903/BDB029903.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029903/BDB029903.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029903/BDB029903.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029903/BDB029903.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606514 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1