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US20250122183, Example 112

E3L036552
Internal ID: BDB036552
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036552/BDB036552.sdf
Basic Properties
Compound ID
E3L036552
Internal ID
BDB036552
Molecular formula
C24H25N5O6S
Molecular weight
511.560000
Exact mass
511.152555
XLogP
4.0298
TPSA
129.7400
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 6
Activity summary
Ki unknown 18.00000000 nM
3 activity record(s) imported
InChIKey
WWFRXLVYYYMFTR-UHFFFAOYSA-N
SMILES
COc1cc2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2cc1Nc1cc2n(n1)CCC21CC1
Aliases
BDBM730899 (preferred) US20250122183, Example 112 (source_name) BDBM730899 (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:BDBM730899 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730899 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730899 Open - 10.7270/Q2V129C4
PubChem CID176511427 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2cc1Nc1cc2n(n1)CCC21CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036552/BDB036552.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036552/BDB036552.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036552/BDB036552.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036552/BDB036552.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036552/BDB036552.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM730899 Ki 238 nM Moderate DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730899 Ki 18 nM High DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730899 Ki 238 nM Moderate DOI: 10.7270/Q2V129C4 1