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BDBM60492

E3L003212
Internal ID: BDB003212
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB003212/BDB003212.sdf
Basic Properties
Compound ID
E3L003212
Internal ID
BDB003212
Molecular formula
C29H33ClF3N3O3
Molecular weight
564.048000
Exact mass
563.216254
XLogP
4.9273
TPSA
90.4600
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
39 / 5
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
CPVLFAPAIXRGNV-FJEPLBHZSA-N
SMILES
CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)c(F)cc12
Aliases
BDBM60492 (preferred) (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5,6-difluoro-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (source_name) BDBM60492 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM60492 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM60492 Open - 10.7270/Q27S7MD6
PubChem CID52938609 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)c(F)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003212/BDB003212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003212/BDB003212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003212/BDB003212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003212/BDB003212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003212/BDB003212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM60492 IC50 <1000 nM Uncertain DOI: 10.7270/Q27S7MD6 1