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US20250122183, Example 007

E3L036448
Internal ID: BDB036448
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036448/BDB036448.sdf
Basic Properties
Compound ID
E3L036448
Internal ID
BDB036448
Molecular formula
C35H34N6O7S
Molecular weight
682.759000
Exact mass
682.220968
XLogP
6.5908
TPSA
151.8600
HBA / HBD
11 / 2
Rotatable bonds
13
Heavy atoms / rings
49 / 7
Activity summary
Ki unknown 0.60000000 nM
3 activity record(s) imported
InChIKey
ZYVLPZNPYZYZES-UHFFFAOYSA-N
SMILES
COc1ccc(Cn2nc(C3CC3)cc2Nc2cc3onc(NS(=O)(=O)c4c(OC)cc(-c5cccnc5)cc4OC)c3cc2OC)cc1
Aliases
BDBM730795 (preferred) US20250122183, Example 007 (source_name) BDBM730795 (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:BDBM730795 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730795 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730795 Open - 10.7270/Q2V129C4
PubChem CID176308657 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Cn2nc(C3CC3)cc2Nc2cc3onc(NS(=O)(=O)c4c(OC)cc(-c5cccnc5)cc4OC)c3cc2OC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036448/BDB036448.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036448/BDB036448.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036448/BDB036448.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036448/BDB036448.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036448/BDB036448.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730795 Ki 0.6 nM Very high DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730795 Ki 4.2 nM Very high DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM730795 Ki 4.2 nM Very high DOI: 10.7270/Q2V129C4 1