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BDBM170299

E3L007379
Internal ID: BDB007379
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007379/BDB007379.sdf
Basic Properties
Compound ID
E3L007379
Internal ID
BDB007379
Molecular formula
C30H32Cl2FN3O3
Molecular weight
572.508000
Exact mass
571.180475
XLogP
5.3667
TPSA
90.4600
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
39 / 6
Activity summary
IC50 < 5000.00000000 nM
1 activity record(s) imported
InChIKey
YKCVEPHDYMRWRN-CTPKDOPXSA-N
SMILES
O=C(NC1CCC(O)CC1)[C@@H]1N[C@H](C=C2CCCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM170299 (preferred) (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopentylidenemethyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (source_name) BDBM170299 (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:BDBM170299 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170299 Open - 10.7270/Q2DF6Q0S
PubChem CID69927265 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CCC(O)CC1)[C@@H]1N[C@H](C=C2CCCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007379/BDB007379.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007379/BDB007379.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007379/BDB007379.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007379/BDB007379.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007379/BDB007379.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170299 IC50 <5000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 1