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BDBM765817

E3L040730
Internal ID: BDB040730
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040730/BDB040730.sdf
Basic Properties
Compound ID
E3L040730
Internal ID
BDB040730
Molecular formula
C24H30FN3O5
Molecular weight
459.518000
Exact mass
459.216949
XLogP
2.8496
TPSA
96.9700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
Ki unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
RAHFJAHRYQIPNP-UHFFFAOYSA-N
SMILES
COc1c(N2CC(NC(=O)OCC3CC4(CCC4)C3)C2)ccc(C2CCC(=O)NC2=O)c1F
Aliases
BDBM765817 (preferred) spiro[3.3]heptan-2-ylmethyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-methoxyphenyl]azetidin-3-yl]carbamate (source_name) BDBM765817 (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:BDBM765817 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765817 Open - 10.7270/Q2DJ5MDK
PubChem CID171540814 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(N2CC(NC(=O)OCC3CC4(CCC4)C3)C2)ccc(C2CCC(=O)NC2=O)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040730/BDB040730.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040730/BDB040730.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040730/BDB040730.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040730/BDB040730.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040730/BDB040730.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765817 Ki 550 nM Moderate DOI: 10.7270/Q2DJ5MDK 1