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BDBM781618

E3L042004
Internal ID: BDB042004
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB042004/BDB042004.sdf
Basic Properties
Compound ID
E3L042004
Internal ID
BDB042004
Molecular formula
C32H33FN4O3
Molecular weight
540.639000
Exact mass
540.253669
XLogP
3.8824
TPSA
72.9600
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 750.00000000 nM
1 activity record(s) imported
InChIKey
LIVHRWZMRNTRJM-IHKRANBOSA-N
SMILES
C[C@@H]1CN(C(c2ccccc2)c2ccccc2)CCN1Cc1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2
Aliases
BDBM781618 (preferred) 3-(5-(((R)-4-benzhydryl-2-methylpiperazin-1-yl)methyl)-6-fluoro-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM781618 (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:BDBM781618 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM781618 Open - 10.7270/Q2HH6QVM
PubChem CID171829223 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)CCN1Cc1cc2c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042004/BDB042004.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042004/BDB042004.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042004/BDB042004.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042004/BDB042004.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042004/BDB042004.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM781618 IC50 750 nM Moderate DOI: 10.7270/Q2HH6QVM 1