< Back to small molecule database

BDBM50311453

E3L051908
Internal ID: BDB051908
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051908/BDB051908.sdf
Basic Properties
Compound ID
E3L051908
Internal ID
BDB051908
Molecular formula
C15H16N2O
Molecular weight
240.306000
Exact mass
240.126263
XLogP
2.9537
TPSA
34.8900
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JBPMWJSTBHXKNP-UHFFFAOYSA-N
SMILES
CC(=O)c1nn(-c2ccccc2)c2c1CCCC2
Aliases
BDBM50311453 (preferred) 1-(1-Phenyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-ethanone (source_name) BDBM50311453 (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:BDBM50311453 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311453 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID755980 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1nn(-c2ccccc2)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051908/BDB051908.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051908/BDB051908.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051908/BDB051908.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051908/BDB051908.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051908/BDB051908.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311453 IC50 >50000 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1