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US20250122183, Example 030

E3L036470
Internal ID: BDB036470
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036470/BDB036470.sdf
Basic Properties
Compound ID
E3L036470
Internal ID
BDB036470
Molecular formula
C20H21N5O6S
Molecular weight
459.484000
Exact mass
459.121254
XLogP
3.5112
TPSA
140.6000
HBA / HBD
9 / 3
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 0.50000000 nM
4 activity record(s) imported
InChIKey
KWEJMMAITZKAMQ-UHFFFAOYSA-N
SMILES
CCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Nc3cc[nH]n3)c(OC)cc12
Aliases
BDBM730817 (preferred) US20250122183, Example 030 (source_name) BDBM730817 (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:BDBM730817 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730817 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730817 Open - 10.7270/Q2V129C4
PubChem CID176511346 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[nH]n3)c(OC)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036470/BDB036470.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036470/BDB036470.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036470/BDB036470.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036470/BDB036470.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036470/BDB036470.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730817 Ki 26 nM High DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730817 Ki 0.5 nM Very high DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM730817 Ki 248 nM Moderate DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730817 Ki 248 nM Moderate DOI: 10.7270/Q2V129C4 1