< Back to small molecule database

US12357603, Example 87

E3L039783
Internal ID: BDB039783
Activity data available Local docking-ready structure
Dock with Q92782 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB039783/BDB039783.sdf
Basic Properties
Compound ID
E3L039783
Internal ID
BDB039783
Molecular formula
C21H19N3O4S
Molecular weight
409.467000
Exact mass
409.109627
XLogP
3.4741
TPSA
92.5100
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 97.00000000 nM
2 activity record(s) imported
InChIKey
SUZNSHMEVWQFIQ-UHFFFAOYSA-N
SMILES
Cc1cnc2c(S(=O)(=O)NC(=O)c3cc4ccc(N(C)C)cc4o3)cccc2c1
Aliases
BDBM757449 (preferred) US12357603, Example 87 (source_name) BDBM757449 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92782 DPF1;BAF45B;NEUD4
Zinc finger protein neuro-d4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757449 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757449 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757449 Open - 10.7270/Q23N284Z
PubChem CID155234466 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc2c(S(=O)(=O)NC(=O)c3cc4ccc(N(C)C)cc4o3)cccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039783/BDB039783.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039783/BDB039783.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039783/BDB039783.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039783/BDB039783.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039783/BDB039783.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92782
E3 ligase component 		BindingDB:BDBM757449 IC50 97 nM High DOI: 10.7270/Q23N284Z 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM757449 IC50 97 nM High DOI: 10.7270/Q23N284Z 1