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BDBM765902

E3L040815
Internal ID: BDB040815
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040815/BDB040815.sdf
Basic Properties
Compound ID
E3L040815
Internal ID
BDB040815
Molecular formula
C29H30F2N4O6
Molecular weight
568.577000
Exact mass
568.213341
XLogP
2.9941
TPSA
117.2800
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 7
Activity summary
Ki < 100.00000000 nM
1 activity record(s) imported
InChIKey
OOPSDLDFBQLDMO-UHFFFAOYSA-N
SMILES
COc1cccc(N(C)C(=O)C23CC(OC(=O)NC4CN(c5cc(F)c(C6CCC(=O)NC6=O)c(F)c5)C4)(C2)C3)c1
Aliases
BDBM765902 (preferred) [3-[(3-methoxyphenyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate (source_name) BDBM765902 (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:BDBM765902 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765902 Open - 10.7270/Q2DJ5MDK
PubChem CID171541180 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(N(C)C(=O)C23CC(OC(=O)NC4CN(c5cc(F)c(C6CCC(=O)NC6=O)c(F)c5)C4)(C2)C3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040815/BDB040815.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040815/BDB040815.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040815/BDB040815.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040815/BDB040815.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040815/BDB040815.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765902 Ki <100 nM High DOI: 10.7270/Q2DJ5MDK 1