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BDBM765846

E3L040759
Internal ID: BDB040759
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040759/BDB040759.sdf
Basic Properties
Compound ID
E3L040759
Internal ID
BDB040759
Molecular formula
C27H26F2N6O5
Molecular weight
552.538000
Exact mass
552.193274
XLogP
2.2121
TPSA
135.0800
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
40 / 5
Activity summary
Ki < 100.00000000 nM
1 activity record(s) imported
InChIKey
CKWMUJRHWRDSQS-UHFFFAOYSA-N
SMILES
CN(C(=O)N1CC(OC(=O)NC2CN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)C2)C1)c1ccc(C#N)cc1
Aliases
BDBM765846 (preferred) [1-[(4-cyanophenyl)-methylcarbamoyl]azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate (source_name) BDBM765846 (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:BDBM765846 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765846 Open - 10.7270/Q2DJ5MDK
PubChem CID171540934 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)N1CC(OC(=O)NC2CN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)C2)C1)c1ccc(C#N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040759/BDB040759.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040759/BDB040759.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040759/BDB040759.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040759/BDB040759.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040759/BDB040759.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765846 Ki <100 nM High DOI: 10.7270/Q2DJ5MDK 1