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BDBM170395

E3L007461
Internal ID: BDB007461
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007461/BDB007461.sdf
Basic Properties
Compound ID
E3L007461
Internal ID
BDB007461
Molecular formula
C29H35Cl2FN4O2
Molecular weight
561.529000
Exact mass
560.212110
XLogP
5.0932
TPSA
73.4700
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
38 / 5
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
QXMKRYIVLYFHPN-BGLPIVGWSA-N
SMILES
CN1CCC(NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
Aliases
BDBM170395 (preferred) (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(1-methylpiperidin-4-yl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (source_name) BDBM170395 (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:BDBM170395 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170395 Open - 10.7270/Q2DF6Q0S
PubChem CID52937949 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007461/BDB007461.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007461/BDB007461.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007461/BDB007461.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007461/BDB007461.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007461/BDB007461.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170395 IC50 <1000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 1