< Back to small molecule database

US11414384, Example 42

E3L026877
Internal ID: BDB026877
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026877/BDB026877.sdf
Basic Properties
Compound ID
E3L026877
Internal ID
BDB026877
Molecular formula
C23H20ClN3O
Molecular weight
389.886000
Exact mass
389.129490
XLogP
4.9726
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 9140.00000000 nM
1 activity record(s) imported
InChIKey
JMXKVDKXXOVUQF-UHFFFAOYSA-N
SMILES
O=C(c1c[nH]c2ccccc12)C(NCCc1ccc(Cl)cc1)c1ccccn1
Aliases
BDBM563875 (preferred) US11414384, Example 42 (source_name) BDBM563875 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM563875 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM563875 Open - 10.7270/Q22F7RPF
PubChem CID139423049 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1c[nH]c2ccccc12)C(NCCc1ccc(Cl)cc1)c1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026877/BDB026877.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026877/BDB026877.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026877/BDB026877.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026877/BDB026877.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026877/BDB026877.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM563875 IC50 9140 nM Low DOI: 10.7270/Q22F7RPF 1