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BDBM50511800

E3L058500
Internal ID: BDB058500
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058500/BDB058500.sdf
Basic Properties
Compound ID
E3L058500
Internal ID
BDB058500
Molecular formula
C33H37N3O2S
Molecular weight
539.745000
Exact mass
539.260648
XLogP
7.0574
TPSA
57.5100
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
FPLTXTSYHPYALV-UHFFFAOYSA-N
SMILES
O=C(NCC1CCNCC1)c1cc(-c2ccc(CN3CCCCC3)cc2)c(-c2ccc(-c3ccoc3)cc2)s1
Aliases
BDBM50511800 (preferred) 5-(4-(Furan-3-yl)phenyl)-4-(4-(piperidin-1-ylmethyl)phenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide (source_name) BDBM50511800 (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:BDBM50511800 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511800 Open - 10.1021/acs.jmedchem.9b02164 PMID: 32314924
PubChem CID155514843 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC1CCNCC1)c1cc(-c2ccc(CN3CCCCC3)cc2)c(-c2ccc(-c3ccoc3)cc2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058500/BDB058500.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058500/BDB058500.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058500/BDB058500.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058500/BDB058500.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058500/BDB058500.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50511800 IC50 1600 nM Low DOI: 10.1021/acs.jmedchem.9b02164
PMID: 32314924 		1