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US20250122183, Example 069

E3L036509
Internal ID: BDB036509
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036509/BDB036509.sdf
Basic Properties
Compound ID
E3L036509
Internal ID
BDB036509
Molecular formula
C22H21F2N5O6S
Molecular weight
521.502000
Exact mass
521.118061
XLogP
4.2437
TPSA
140.6000
HBA / HBD
9 / 3
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
Ki > 3288.00000000 nM
3 activity record(s) imported
InChIKey
QHPGWXWCBSRYEK-LBPRGKRZSA-N
SMILES
COc1cc2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2cc1Nc1cc([C@@H]2CC2(F)F)[nH]n1
Aliases
BDBM730856 (preferred) US20250122183, Example 069 (source_name) BDBM730856 (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:BDBM730856 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730856 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730856 Open - 10.7270/Q2V129C4
PubChem CID176511385 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)noc2cc1Nc1cc([C@@H]2CC2(F)F)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036509/BDB036509.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036509/BDB036509.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036509/BDB036509.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036509/BDB036509.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036509/BDB036509.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730856 Ki >29002 nM Low DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730856 Ki >3288 nM Low DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM730856 Ki >29002 nM Low DOI: 10.7270/Q2V129C4 1