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WO2022081807, Example 104

E3L023215
Internal ID: BDB023215
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023215/BDB023215.sdf
Basic Properties
Compound ID
E3L023215
Internal ID
BDB023215
Molecular formula
C19H18ClFN4O4S
Molecular weight
452.895000
Exact mass
452.072132
XLogP
3.1481
TPSA
118.5300
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 793.00000000 nM
1 activity record(s) imported
InChIKey
MFHJCWIOKXDKEX-UHFFFAOYSA-N
SMILES
Cc1nc(N)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c(C)c1Cl
Aliases
BDBM533997 (preferred) WO2022081807, Example 104 (source_name) BDBM533997 (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:BDBM533997 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533997 Open - 10.7270/Q20868HP
PubChem CID166595786 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(N)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c(C)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023215/BDB023215.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023215/BDB023215.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023215/BDB023215.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023215/BDB023215.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023215/BDB023215.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM533997 IC50 793 nM Moderate DOI: 10.7270/Q20868HP 1