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BDBM606596

E3L029981
Internal ID: BDB029981
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029981/BDB029981.sdf
Basic Properties
Compound ID
E3L029981
Internal ID
BDB029981
Molecular formula
C25H27ClFN5O4S
Molecular weight
548.040000
Exact mass
547.145631
XLogP
3.4326
TPSA
122.1900
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
SOEFHCAZQVMVIQ-RUCARUNLSA-N
SMILES
Cn1cnc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C[C@H]3CC[C@H](NC(=O)c4ccccc4)CC3)c2)c1
Aliases
BDBM606596 (preferred) BDBM606596 (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:BDBM606596 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606596 Open - 10.7270/Q28G8QTD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C[C@H]3CC[C@H](NC(=O)c4ccccc4)CC3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029981/BDB029981.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029981/BDB029981.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029981/BDB029981.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029981/BDB029981.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029981/BDB029981.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606596 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1