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WO2022081807, Example 145

E3L023256
Internal ID: BDB023256
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023256/BDB023256.sdf
Basic Properties
Compound ID
E3L023256
Internal ID
BDB023256
Molecular formula
C20H18FN5O4S
Molecular weight
443.460000
Exact mass
443.106353
XLogP
2.4908
TPSA
110.3300
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 402.00000000 nM
1 activity record(s) imported
InChIKey
SMYFPNCQEHCTPW-UHFFFAOYSA-N
SMILES
Cc1ccc2c(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CCC5)cc4o3)nn(C)c2n1
Aliases
BDBM534038 (preferred) WO2022081807, Example 145 (source_name) BDBM534038 (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:BDBM534038 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534038 Open - 10.7270/Q20868HP
PubChem CID166595806 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CCC5)cc4o3)nn(C)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023256/BDB023256.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023256/BDB023256.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023256/BDB023256.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023256/BDB023256.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023256/BDB023256.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534038 IC50 402 nM Moderate DOI: 10.7270/Q20868HP 1