< Back to small molecule database

Ctpb

E3L046865
Internal ID: BDB046865
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB046865/BDB046865.sdf
Basic Properties
Compound ID
E3L046865
Internal ID
BDB046865
Molecular formula
C31H43ClF3NO2
Molecular weight
554.137000
Exact mass
553.293442
XLogP
10.6435
TPSA
38.3300
HBA / HBD
2 / 1
Rotatable bonds
18
Heavy atoms / rings
38 / 2
Activity summary
IC50 unknown 275000.00000000 nM
1 activity record(s) imported
InChIKey
OYBMVMAXKOGYDC-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCCCCc1cccc(OCC)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
Aliases
BDBM50151652 (preferred) Ctpb (source_name) BDBM50151652 (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:BDBM50151652 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50151652 Open - 10.1021/acs.jmedchem.5b01502 PMID: 26701186
PubChem CID10311918 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCCCCCCc1cccc(OCC)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046865/BDB046865.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046865/BDB046865.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046865/BDB046865.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046865/BDB046865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046865/BDB046865.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50151652 IC50 275000 nM Low DOI: 10.1021/acs.jmedchem.5b01502
PMID: 26701186 		1