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US20250122183, Example 178

E3L036618
Internal ID: BDB036618
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036618/BDB036618.sdf
Basic Properties
Compound ID
E3L036618
Internal ID
BDB036618
Molecular formula
C27H30F2N6O6S
Molecular weight
607.654305
Exact mass
607.210390
XLogP
4.7499
TPSA
154.8400
HBA / HBD
10 / 4
Rotatable bonds
9
Heavy atoms / rings
42 / 6
Activity summary
Ki unknown 0.30000000 nM
3 activity record(s) imported
InChIKey
VHRMDPTWRZLJRN-JCNGFBMWSA-N
SMILES
[2H]C([2H])([2H])N1CCC(F)(F)[C@@H](c2cc(OC)c(S(=O)(=O)Nc3noc4cc(Nc5cc(C6CC6)n[nH]5)c(O)cc34)c(OC)c2)C1
Aliases
BDBM730965 (preferred) US20250122183, Example 178 (source_name) BDBM730965 (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:BDBM730965 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730965 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730965 Open - 10.7270/Q2V129C4
PubChem CID176511482 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [2H]C([2H])([2H])N1CCC(F)(F)[C@@H](c2cc(OC)c(S(=O)(=O)Nc3noc4cc(Nc5cc(C6CC6)n[nH]5)c(O)cc34)c(OC)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036618/BDB036618.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036618/BDB036618.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036618/BDB036618.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036618/BDB036618.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036618/BDB036618.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730965 Ki 0.3 nM Very high DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM730965 Ki 1.5 nM Very high DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730965 Ki 1.5 nM Very high DOI: 10.7270/Q2V129C4 1