< Back to small molecule database

BDBM588372

E3L029440
Internal ID: BDB029440
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029440/BDB029440.sdf
Basic Properties
Compound ID
E3L029440
Internal ID
BDB029440
Molecular formula
C18H22N4O
Molecular weight
310.401000
Exact mass
310.179361
XLogP
2.7841
TPSA
80.0400
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 300000.00000000 nM
1 activity record(s) imported
InChIKey
WKJBLKPLWBQXGO-UHFFFAOYSA-N
SMILES
NCCCCCNc1cc(-c2ccc3c(c2)NC(=O)C3)ccn1
Aliases
BDBM588372 (preferred) 6-[2-(5-Aminopentylamino)-4-pyridinyl]-1,3-dihydroindol-2-one (source_name) BDBM588372 (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:BDBM588372 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588372 Open - 10.7270/Q2H41W8C
PubChem CID156194191 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCCCCNc1cc(-c2ccc3c(c2)NC(=O)C3)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029440/BDB029440.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029440/BDB029440.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029440/BDB029440.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029440/BDB029440.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029440/BDB029440.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588372 IC50 >300000 nM Low DOI: 10.7270/Q2H41W8C 1