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Olinone

E3L046772
Internal ID: BDB046772
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB046772/BDB046772.sdf
Basic Properties
Compound ID
E3L046772
Internal ID
BDB046772
Molecular formula
C17H21N3O2
Molecular weight
299.374000
Exact mass
299.163377
XLogP
1.8435
TPSA
63.1300
HBA / HBD
2 / 2
Rotatable bonds
5
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 33000.00000000 nM
1 activity record(s) imported
InChIKey
RYVLOOXFFIFQEN-UHFFFAOYSA-N
SMILES
CC(=O)NCCCCn1c2c(c3ccccc31)C(=O)NCC2
Aliases
BDBM50148603 (preferred) Olinone (source_name) BDBM50148603 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50148603 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148603 Open - 10.1021/acs.jmedchem.6b01761 PMID: 28195723
PubChem CID91668531 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCCCn1c2c(c3ccccc31)C(=O)NCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046772/BDB046772.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046772/BDB046772.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046772/BDB046772.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046772/BDB046772.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046772/BDB046772.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50148603 Kd 33000 nM Low DOI: 10.1021/acs.jmedchem.6b01761
PMID: 28195723 		1