< Back to small molecule database

BDBM767020

E3L040835
Internal ID: BDB040835
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040835/BDB040835.sdf
Basic Properties
Compound ID
E3L040835
Internal ID
BDB040835
Molecular formula
C27H34FN3O3S
Molecular weight
499.652000
Exact mass
499.230491
XLogP
4.0174
TPSA
78.5100
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 7
Activity summary
IC50 < 600.00000000 nM
1 activity record(s) imported
InChIKey
FOLIWBDPHQNZRP-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3c(SCCCCNC45CC6CC(CC(C6)C4)C5)cc(F)cc3C2=O)C(=O)N1
Aliases
BDBM767020 (preferred) 3-(4-((4-((Adamantan-1-yl)amino)butyl)thio)-6-fluoro-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM767020 (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:BDBM767020 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM767020 Open - 10.7270/Q23201MQ
PubChem CID171064742 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3c(SCCCCNC45CC6CC(CC(C6)C4)C5)cc(F)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040835/BDB040835.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040835/BDB040835.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040835/BDB040835.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040835/BDB040835.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040835/BDB040835.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM767020 IC50 <600 nM Uncertain DOI: 10.7270/Q23201MQ 1