< Back to small molecule database

WO2022081842, Example 35

E3L023375
Internal ID: BDB023375
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023375/BDB023375.sdf
Basic Properties
Compound ID
E3L023375
Internal ID
BDB023375
Molecular formula
C28H26FNO5S
Molecular weight
507.583000
Exact mass
507.151572
XLogP
6.2704
TPSA
85.6100
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 5.99000000 nM
1 activity record(s) imported
InChIKey
GJVAMLDLOFWIMI-UHFFFAOYSA-N
SMILES
CC(C)c1ccc(OCc2ccccc2)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(C4CC4)cc3o2)c1
Aliases
BDBM534160 (preferred) WO2022081842, Example 35 (source_name) BDBM534160 (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:BDBM534160 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534160 Open - 10.7270/Q2VM4GFQ
PubChem CID166595982 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc(OCc2ccccc2)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(C4CC4)cc3o2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023375/BDB023375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023375/BDB023375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023375/BDB023375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023375/BDB023375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023375/BDB023375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534160 IC50 5.99 nM Very high DOI: 10.7270/Q2VM4GFQ 1