< Back to small molecule database

BDBM708511

E3L035229
Internal ID: BDB035229
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB035229/BDB035229.sdf
Basic Properties
Compound ID
E3L035229
Internal ID
BDB035229
Molecular formula
C28H37N5O3
Molecular weight
491.636000
Exact mass
491.289640
XLogP
3.2890
TPSA
105.1200
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
36 / 7
Activity summary
IC50 unknown 990.00000000 nM
1 activity record(s) imported
InChIKey
JTHRRTBRIRXJJP-UHFFFAOYSA-N
SMILES
Cc1nc2cccc(NCCCCNC3C4CC5CC(C4)CC3C5)c2c(=O)n1C1CCC(=O)NC1=O
Aliases
BDBM708511 (preferred) 3-(5-((4-(((1r,3r, 5r,7r)-adamantan-2-yl)amino)butyl) amino)-2-methyl-4-oxoquinazolin-3(4H)-yl)piperidine-2,6-dione (source_name) BDBM708511 (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:BDBM708511 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708511 Open - 10.7270/Q23201CK
PubChem CID169093713 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cccc(NCCCCNC3C4CC5CC(C4)CC3C5)c2c(=O)n1C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035229/BDB035229.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035229/BDB035229.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035229/BDB035229.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035229/BDB035229.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035229/BDB035229.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM708511 IC50 990 nM Moderate DOI: 10.7270/Q23201CK 1