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US20250122183, Example 189

E3L036629
Internal ID: BDB036629
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036629/BDB036629.sdf
Basic Properties
Compound ID
E3L036629
Internal ID
BDB036629
Molecular formula
C39H46N6O9S
Molecular weight
774.897000
Exact mass
774.304698
XLogP
7.6738
TPSA
170.5800
HBA / HBD
12 / 2
Rotatable bonds
13
Heavy atoms / rings
55 / 7
Activity summary
Ki unknown 3.70000000 nM
3 activity record(s) imported
InChIKey
JOUJVRJBPAKRKI-PMERELPUSA-N
SMILES
COc1ccc(CN(c2noc3cc(Nc4cc(C5CC5)n[nH]4)c(OC)cc23)S(=O)(=O)c2c(OC)cc([C@@H]3CCCN3C(=O)OC(C)(C)C)cc2OC)cc1
Aliases
BDBM730976 (preferred) US20250122183, Example 189 (source_name) BDBM730976 (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:BDBM730976 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730976 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730976 Open - 10.7270/Q2V129C4
PubChem CID176511488 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN(c2noc3cc(Nc4cc(C5CC5)n[nH]4)c(OC)cc23)S(=O)(=O)c2c(OC)cc([C@@H]3CCCN3C(=O)OC(C)(C)C)cc2OC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036629/BDB036629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036629/BDB036629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036629/BDB036629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036629/BDB036629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036629/BDB036629.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730976 Ki 3.7 nM Very high DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730976 Ki 21 nM High DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM730976 Ki 21 nM High DOI: 10.7270/Q2V129C4 1