< Back to small molecule database

US9593129, Example 51

E3L013310
Internal ID: BDB013310
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013310/BDB013310.sdf
Basic Properties
Compound ID
E3L013310
Internal ID
BDB013310
Molecular formula
C23H25Cl2N3O2
Molecular weight
446.378000
Exact mass
445.132382
XLogP
4.4568
TPSA
75.4300
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 3060.00000000 nM
1 activity record(s) imported
InChIKey
IKELDMFPSJVDAN-IOVLZCAISA-N
SMILES
NNC(=O)C[C@H]1CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
Aliases
BDBM299375 (preferred) US9593129, Example 51 (source_name) BDBM299375 (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:BDBM299375 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299375 Open - 10.7270/Q20P1232
PubChem CID121336882 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NNC(=O)C[C@H]1CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013310/BDB013310.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013310/BDB013310.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013310/BDB013310.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013310/BDB013310.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013310/BDB013310.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299375 IC50 3060 nM Low DOI: 10.7270/Q20P1232 1