< Back to small molecule database

(-)-Rolipram

E3L000222
Internal ID: BDB000222
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB000222/BDB000222.sdf
Basic Properties
Compound ID
E3L000222
Internal ID
BDB000222
Molecular formula
C16H21NO3
Molecular weight
275.348000
Exact mass
275.152144
XLogP
2.6201
TPSA
47.5600
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
20 / 3
Activity summary
Ki unknown 102000.00000000 nM
2 activity record(s) imported
InChIKey
HJORMJIFDVBMOB-LBPRGKRZSA-N
SMILES
COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1
Aliases
BDBM14361 (preferred) (-)-Rolipram (source_name) BDBM14361 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM14361 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM14361 Open - 10.1021/acsmedchemlett.0c00440 PMID: 33488967
PubChem CID448055 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000222/BDB000222.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000222/BDB000222.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000222/BDB000222.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000222/BDB000222.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000222/BDB000222.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM14361 IC50 202000 nM Low DOI: 10.1021/acsmedchemlett.0c00440
PMID: 33488967 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM14361 Ki 102000 nM Low DOI: 10.1021/acsmedchemlett.0c00440
PMID: 33488967 		1