< Back to small molecule database

US20250122183, Example 100

E3L036540
Internal ID: BDB036540
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036540/BDB036540.sdf
Basic Properties
Compound ID
E3L036540
Internal ID
BDB036540
Molecular formula
C21H18F3N5O5S
Molecular weight
509.466000
Exact mass
509.098074
XLogP
4.4072
TPSA
131.3700
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 21.00000000 nM
3 activity record(s) imported
InChIKey
KBHDRKUFQRXCDX-UHFFFAOYSA-N
SMILES
COc1cc(F)c(F)cc1S(=O)(=O)Nc1noc2cc(Nc3cc(C4CC4)n[nH]3)c(F)c(OC)c12
Aliases
BDBM730887 (preferred) US20250122183, Example 100 (source_name) BDBM730887 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q6IE81 JADE1;KIAA1807;PHF17
Protein Jade-1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730887 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730887 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730887 Open - 10.7270/Q2V129C4
PubChem CID176511415 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(F)c(F)cc1S(=O)(=O)Nc1noc2cc(Nc3cc(C4CC4)n[nH]3)c(F)c(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036540/BDB036540.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036540/BDB036540.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036540/BDB036540.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036540/BDB036540.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036540/BDB036540.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730887 Ki 21 nM High DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM730887 Ki 87 nM High DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730887 Ki 87 nM High DOI: 10.7270/Q2V129C4 1