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US9593129, Example 107

E3L013320
Internal ID: BDB013320
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013320/BDB013320.sdf
Basic Properties
Compound ID
E3L013320
Internal ID
BDB013320
Molecular formula
C25H27Cl2NO4
Molecular weight
476.400000
Exact mass
475.131714
XLogP
5.7106
TPSA
66.8400
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 210.00000000 nM
1 activity record(s) imported
InChIKey
QVBYRQZNJPOALG-AFFJLAOCSA-N
SMILES
C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H]2CCCOC2)C1=O
Aliases
BDBM299431 (preferred) US9593129, Example 107 (source_name) BDBM299431 (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:BDBM299431 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299431 Open - 10.7270/Q20P1232
PubChem CID56591238 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H]2CCCOC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013320/BDB013320.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013320/BDB013320.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013320/BDB013320.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013320/BDB013320.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013320/BDB013320.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299431 IC50 210 nM Moderate DOI: 10.7270/Q20P1232 1