< Back to small molecule database

US20250122183, Example 083

E3L036523
Internal ID: BDB036523
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036523/BDB036523.sdf
Basic Properties
Compound ID
E3L036523
Internal ID
BDB036523
Molecular formula
C23H27N5O6S
Molecular weight
501.565000
Exact mass
501.168205
XLogP
4.6346
TPSA
140.6000
HBA / HBD
9 / 3
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
Ki unknown 2.90000000 nM
4 activity record(s) imported
InChIKey
MRWSPFBTCMRIKG-UHFFFAOYSA-N
SMILES
CCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Nc3cc(C(C)C)[nH]n3)c(OC)cc12
Aliases
BDBM730870 (preferred) US20250122183, Example 083 (source_name) BDBM730870 (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:BDBM730870 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730870 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730870 Open - 10.7270/Q2V129C4
PubChem CID176511398 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Nc3cc(C(C)C)[nH]n3)c(OC)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036523/BDB036523.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036523/BDB036523.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036523/BDB036523.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036523/BDB036523.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036523/BDB036523.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730870 Ki 60 nM High DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730870 Ki 7.8 nM Very high DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM730870 Ki 60 nM High DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730870 Ki 2.9 nM Very high DOI: 10.7270/Q2V129C4 1