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BDBM653972

E3L032751
Internal ID: BDB032751
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032751/BDB032751.sdf
Basic Properties
Compound ID
E3L032751
Internal ID
BDB032751
Molecular formula
C28H31ClN4O6
Molecular weight
555.031000
Exact mass
554.193212
XLogP
3.4886
TPSA
117.2800
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
LMUIMFAPXZQLKA-UHFFFAOYSA-N
SMILES
Cc1c(Cl)cc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1OCC1CCN(C)C1
Aliases
BDBM653972 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-chloro-4-methyl-5-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]carbamate (source_name) BDBM653972 (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:BDBM653972 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653972 Open - 10.7270/Q2ZW1R6F
PubChem CID164584388 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Cl)cc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1OCC1CCN(C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032751/BDB032751.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032751/BDB032751.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032751/BDB032751.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032751/BDB032751.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032751/BDB032751.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653972 IC50 <500 nM Uncertain DOI: 10.7270/Q2ZW1R6F 1