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BDBM50511806

E3L058506
Internal ID: BDB058506
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058506/BDB058506.sdf
Basic Properties
Compound ID
E3L058506
Internal ID
BDB058506
Molecular formula
C33H39N3OS
Molecular weight
525.762000
Exact mass
525.281384
XLogP
7.4172
TPSA
40.4400
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 4600.00000000 nM
1 activity record(s) imported
InChIKey
MNOKNBZMTINWJL-UHFFFAOYSA-N
SMILES
c1cc(-c2ccc(-c3cc(CNCC4CCNCC4)sc3-c3ccc(CN4CCCCC4)cc3)cc2)co1
Aliases
BDBM50511806 (preferred) N-[[4-[4-(furan-3-yl)phenyl]-5-[4-(piperidin-1-ylmethyl)phenyl]thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine (source_name) BDBM50511806 (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:BDBM50511806 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511806 Open - 10.1021/acs.jmedchem.9b02164 PMID: 32314924
PubChem CID155547116 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(-c2ccc(-c3cc(CNCC4CCNCC4)sc3-c3ccc(CN4CCCCC4)cc3)cc2)co1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058506/BDB058506.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058506/BDB058506.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058506/BDB058506.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058506/BDB058506.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058506/BDB058506.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50511806 IC50 4600 nM Low DOI: 10.1021/acs.jmedchem.9b02164
PMID: 32314924 		1