< Back to small molecule database

BDBM765895

E3L040808
Internal ID: BDB040808
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040808/BDB040808.sdf
Basic Properties
Compound ID
E3L040808
Internal ID
BDB040808
Molecular formula
C29H27F2N5O5
Molecular weight
563.561000
Exact mass
563.198025
XLogP
2.8572
TPSA
131.8400
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
41 / 7
Activity summary
Ki < 100.00000000 nM
1 activity record(s) imported
InChIKey
JEOBKNAQHVJYTR-UHFFFAOYSA-N
SMILES
CN(C(=O)C12CC(OC(=O)NC3CN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)(C1)C2)c1cccc(C#N)c1
Aliases
BDBM765895 (preferred) [3-[(3-cyanophenyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate (source_name) BDBM765895 (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:BDBM765895 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765895 Open - 10.7270/Q2DJ5MDK
PubChem CID171540871 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)C12CC(OC(=O)NC3CN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)(C1)C2)c1cccc(C#N)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040808/BDB040808.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040808/BDB040808.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040808/BDB040808.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040808/BDB040808.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040808/BDB040808.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765895 Ki <100 nM High DOI: 10.7270/Q2DJ5MDK 1