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BDBM781604

E3L041990
Internal ID: BDB041990
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB041990/BDB041990.sdf
Basic Properties
Compound ID
E3L041990
Internal ID
BDB041990
Molecular formula
C32H32N4O4
Molecular weight
536.632000
Exact mass
536.242356
XLogP
3.3835
TPSA
90.0300
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
LUGTWOBFVDOZGA-XJQHNOHDSA-N
SMILES
C[C@@H]1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM781604 (preferred) 3-(5-((R)-4-benzhydryl-2-methylpiperazine-1-carbonyl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM781604 (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:BDBM781604 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM781604 Open - 10.7270/Q2HH6QVM
PubChem CID171829200 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041990/BDB041990.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041990/BDB041990.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041990/BDB041990.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041990/BDB041990.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041990/BDB041990.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM781604 IC50 <500 nM Uncertain DOI: 10.7270/Q2HH6QVM 1