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US20250122183, Example 060

E3L036500
Internal ID: BDB036500
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036500/BDB036500.sdf
Basic Properties
Compound ID
E3L036500
Internal ID
BDB036500
Molecular formula
C22H25N5O7S
Molecular weight
503.537000
Exact mass
503.147469
XLogP
3.2779
TPSA
138.9700
HBA / HBD
10 / 2
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
Ki > 377.00000000 nM
3 activity record(s) imported
InChIKey
YJBYKKCCNBNWAH-UHFFFAOYSA-N
SMILES
COCc1cc(Nc2cc3onc(NS(=O)(=O)c4c(OC)cccc4OC)c3cc2OC)n(C)n1
Aliases
BDBM730847 (preferred) US20250122183, Example 060 (source_name) BDBM730847 (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:BDBM730847 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730847 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730847 Open - 10.7270/Q2V129C4
PubChem CID176511376 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCc1cc(Nc2cc3onc(NS(=O)(=O)c4c(OC)cccc4OC)c3cc2OC)n(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036500/BDB036500.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036500/BDB036500.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036500/BDB036500.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036500/BDB036500.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036500/BDB036500.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM730847 Ki >12480 nM Low DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730847 Ki >377 nM Uncertain DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730847 Ki >12480 nM Low DOI: 10.7270/Q2V129C4 1