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BDBM765834

E3L040747
Internal ID: BDB040747
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040747/BDB040747.sdf
Basic Properties
Compound ID
E3L040747
Internal ID
BDB040747
Molecular formula
C24H29F2N3O4
Molecular weight
461.509000
Exact mass
461.212613
XLogP
3.3702
TPSA
87.7400
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
Ki unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
SYMAEAGMSYLLHM-MYJWUSKBSA-N
SMILES
O=C1CCC(c2c(F)cc(N3CC[C@H](NC(=O)OCC4CC5(CCC5)C4)C3)cc2F)C(=O)N1
Aliases
BDBM765834 (preferred) spiro[3.3]heptan-2-ylmethyl N-[(3S)-1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]pyrrolidin-3-yl]carbamate (source_name) BDBM765834 (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:BDBM765834 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765834 Open - 10.7270/Q2DJ5MDK
PubChem CID171541009 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(c2c(F)cc(N3CC[C@H](NC(=O)OCC4CC5(CCC5)C4)C3)cc2F)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040747/BDB040747.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040747/BDB040747.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040747/BDB040747.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040747/BDB040747.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040747/BDB040747.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765834 Ki 550 nM Moderate DOI: 10.7270/Q2DJ5MDK 1