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BDBM765886

E3L040799
Internal ID: BDB040799
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040799/BDB040799.sdf
Basic Properties
Compound ID
E3L040799
Internal ID
BDB040799
Molecular formula
C30H32F2N4O5
Molecular weight
566.605000
Exact mass
566.234077
XLogP
3.6023
TPSA
108.0500
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
41 / 7
Activity summary
Ki < 100.00000000 nM
1 activity record(s) imported
InChIKey
XGVIMKZLCBALFP-UHFFFAOYSA-N
SMILES
Cc1cccc(N(C)C(=O)C23CC(OC(=O)NC4CN(c5cc(F)c(C6CCC(=O)NC6=O)c(F)c5)C4)(C2)C3)c1C
Aliases
BDBM765886 (preferred) [3-[(2,3-dimethylphenyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate (source_name) BDBM765886 (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:BDBM765886 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765886 Open - 10.7270/Q2DJ5MDK
PubChem CID171541270 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(N(C)C(=O)C23CC(OC(=O)NC4CN(c5cc(F)c(C6CCC(=O)NC6=O)c(F)c5)C4)(C2)C3)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040799/BDB040799.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040799/BDB040799.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040799/BDB040799.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040799/BDB040799.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040799/BDB040799.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765886 Ki <100 nM High DOI: 10.7270/Q2DJ5MDK 1