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US20250122183, Example 049

E3L036489
Internal ID: BDB036489
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036489/BDB036489.sdf
Basic Properties
Compound ID
E3L036489
Internal ID
BDB036489
Molecular formula
C21H22N6O6S
Molecular weight
486.510000
Exact mass
486.132153
XLogP
2.7243
TPSA
152.6300
HBA / HBD
10 / 4
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
Ki unknown 4.00000000 nM
3 activity record(s) imported
InChIKey
HQLHNCNTFQIOIR-UHFFFAOYSA-N
SMILES
COc1cc2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2cc1Nc1[nH]nc2c1CNC2
Aliases
BDBM730836 (preferred) US20250122183, Example 049 (source_name) BDBM730836 (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:BDBM730836 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730836 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730836 Open - 10.7270/Q2V129C4
PubChem CID176511365 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)noc2cc1Nc1[nH]nc2c1CNC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036489/BDB036489.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036489/BDB036489.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036489/BDB036489.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036489/BDB036489.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036489/BDB036489.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730836 Ki 4 nM Very high DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730836 Ki >2337 nM Low DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM730836 Ki >2337 nM Low DOI: 10.7270/Q2V129C4 1