< Back to small molecule database

US20250122183, Example 193

E3L036633
Internal ID: BDB036633
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036633/BDB036633.sdf
Basic Properties
Compound ID
E3L036633
Internal ID
BDB036633
Molecular formula
C30H37FN6O6S
Molecular weight
628.727000
Exact mass
628.247932
XLogP
5.8835
TPSA
143.8400
HBA / HBD
10 / 3
Rotatable bonds
10
Heavy atoms / rings
44 / 6
Activity summary
Ki unknown 1.40000000 nM
3 activity record(s) imported
InChIKey
WCDHAXQKBPBVRZ-CVDCTZTESA-N
SMILES
COc1cc2c(NS(=O)(=O)c3c(OC)cc([C@@H]4CC[C@@H](F)CCCN4C)cc3OC)noc2cc1Nc1cc(C2CC2)n[nH]1
Aliases
BDBM730980 (preferred) US20250122183, Example 193 (source_name) BDBM730980 (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:BDBM730980 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730980 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730980 Open - 10.7270/Q2V129C4
PubChem CID176511492 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(NS(=O)(=O)c3c(OC)cc([C@@H]4CC[C@@H](F)CCCN4C)cc3OC)noc2cc1Nc1cc(C2CC2)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036633/BDB036633.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036633/BDB036633.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036633/BDB036633.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036633/BDB036633.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036633/BDB036633.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM730980 Ki 12 nM High DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730980 Ki 1.4 nM Very high DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730980 Ki 12 nM High DOI: 10.7270/Q2V129C4 1