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US20250122183, Example 138

E3L036578
Internal ID: BDB036578
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036578/BDB036578.sdf
Basic Properties
Compound ID
E3L036578
Internal ID
BDB036578
Molecular formula
C36H39N11O7S
Molecular weight
769.845000
Exact mass
769.275464
XLogP
4.5604
TPSA
241.1300
HBA / HBD
14 / 5
Rotatable bonds
17
Heavy atoms / rings
55 / 6
Activity summary
Ki unknown 1.20000000 nM
4 activity record(s) imported
InChIKey
BSGKTHDPSAWNGA-UHFFFAOYSA-N
SMILES
CCc1cc(Nc2cc3onc(NS(=O)(=O)c4ccc(C(=O)NCCCCCNC(=O)c5ccc(-c6nnc(C)nn6)cc5)cc4OC)c3cc2OC)[nH]n1
Aliases
BDBM730925 (preferred) US20250122183, Example 138 (source_name) BDBM730925 (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:BDBM730925 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730925 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730925 Open - 10.7270/Q2V129C4
PubChem CID176308837 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(Nc2cc3onc(NS(=O)(=O)c4ccc(C(=O)NCCCCCNC(=O)c5ccc(-c6nnc(C)nn6)cc5)cc4OC)c3cc2OC)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036578/BDB036578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036578/BDB036578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036578/BDB036578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036578/BDB036578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036578/BDB036578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM730925 Ki 41 nM High DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730925 Ki 1.2 nM Very high DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730925 Ki 41 nM High DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730925 Ki 5.6 nM Very high DOI: 10.7270/Q2V129C4 1