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BDBM765888

E3L040801
Internal ID: BDB040801
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040801/BDB040801.sdf
Basic Properties
Compound ID
E3L040801
Internal ID
BDB040801
Molecular formula
C28H31F2N5O5
Molecular weight
555.582000
Exact mass
555.229326
XLogP
2.9572
TPSA
111.2900
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
40 / 5
Activity summary
Ki < 100.00000000 nM
1 activity record(s) imported
InChIKey
OTGUDSKOQBNTGJ-UHFFFAOYSA-N
SMILES
Cc1ccc(N(C)C(=O)N2CC(OC(=O)NC3CN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)C2)c(C)c1
Aliases
BDBM765888 (preferred) [1-[(2,4-dimethylphenyl)-methylcarbamoyl]azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate (source_name) BDBM765888 (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:BDBM765888 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765888 Open - 10.7270/Q2DJ5MDK
PubChem CID171540765 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(N(C)C(=O)N2CC(OC(=O)NC3CN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)C2)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040801/BDB040801.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040801/BDB040801.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040801/BDB040801.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040801/BDB040801.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040801/BDB040801.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765888 Ki <100 nM High DOI: 10.7270/Q2DJ5MDK 1