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BDBM50151657

E3L046870
Internal ID: BDB046870
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB046870/BDB046870.sdf
Basic Properties
Compound ID
E3L046870
Internal ID
BDB046870
Molecular formula
C9H12O4
Molecular weight
184.191000
Exact mass
184.073559
XLogP
0.9689
TPSA
63.6000
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
13 / 1
Activity summary
IC50 unknown 500000.00000000 nM
1 activity record(s) imported
InChIKey
UMIRDYGSSPYJKQ-RNFRBKRXSA-N
SMILES
C=C1C(=O)O[C@@H](C(=O)O)[C@@H]1CCC
Aliases
BDBM50151657 (preferred) (2R,3R)-4-methylidene-5-oxo-3-propyloxolane-2-carboxylic acid (source_name) BDBM50151657 (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:BDBM50151657 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50151657 Open - 10.1021/acs.jmedchem.5b01502 PMID: 26701186
PubChem CID127032947 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C1C(=O)O[C@@H](C(=O)O)[C@@H]1CCC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046870/BDB046870.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046870/BDB046870.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046870/BDB046870.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046870/BDB046870.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046870/BDB046870.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50151657 IC50 500000 nM Low DOI: 10.1021/acs.jmedchem.5b01502
PMID: 26701186 		1