< Back to small molecule database

BDBM765855

E3L040768
Internal ID: BDB040768
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040768/BDB040768.sdf
Basic Properties
Compound ID
E3L040768
Internal ID
BDB040768
Molecular formula
C26H30F2N4O5
Molecular weight
516.545000
Exact mass
516.218426
XLogP
2.1909
TPSA
108.0500
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 7
Activity summary
Ki < 100.00000000 nM
1 activity record(s) imported
InChIKey
PUBDKEHHOGGHBE-UHFFFAOYSA-N
SMILES
CN(CC1CC1)C(=O)C12CC(OC(=O)NC3CN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)(C1)C2
Aliases
BDBM765855 (preferred) [3-[cyclopropylmethyl(methyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate (source_name) BDBM765855 (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:BDBM765855 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765855 Open - 10.7270/Q2DJ5MDK
PubChem CID171541390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CC1CC1)C(=O)C12CC(OC(=O)NC3CN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)(C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040768/BDB040768.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040768/BDB040768.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040768/BDB040768.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040768/BDB040768.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040768/BDB040768.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765855 Ki <100 nM High DOI: 10.7270/Q2DJ5MDK 1