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BDBM112739

E3L004503
Internal ID: BDB004503
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004503/BDB004503.sdf
Basic Properties
Compound ID
E3L004503
Internal ID
BDB004503
Molecular formula
C28H33Cl2FN4O3
Molecular weight
563.501000
Exact mass
562.191374
XLogP
4.0852
TPSA
82.7000
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 22.00000000 nM
3 activity record(s) imported
InChIKey
ORGYNUKDWVRYBJ-ZQIDGUAPSA-N
SMILES
CCC1(CC)N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM112739 (preferred) (2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5',5'-diethyl-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (source_name) BDBM112739 (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:BDBM112739 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM112739 Open - 10.1021/jm501541j; 10.7270/Q2W094KC PMID: 25496041
PubChem CID71023185 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1(CC)N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004503/BDB004503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004503/BDB004503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004503/BDB004503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004503/BDB004503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004503/BDB004503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112739 IC50 <1000 nM Uncertain DOI: 10.7270/Q2W094KC 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112739 IC50 167 nM Moderate DOI: 10.1021/jm501541j
PMID: 25496041 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112739 Ki 22 nM High DOI: 10.1021/jm501541j
PMID: 25496041 		1