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US10246467, Example I-15

E3L016617
Internal ID: BDB016617
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB016617/BDB016617.sdf
Basic Properties
Compound ID
E3L016617
Internal ID
BDB016617
Molecular formula
C30H25Cl2FN4O4S
Molecular weight
627.525000
Exact mass
626.095760
XLogP
5.5448
TPSA
93.5300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
42 / 8
Activity summary
IC50 unknown 261.00000000 nM
3 activity record(s) imported
InChIKey
VDSFSAYTPKMMRH-RRRLRPSDSA-N
SMILES
CS(=O)(=O)c1ccc2c3n(nc2c1)[C@H]1[C@@H](CO3)N(CC2CC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H]1c1cccc(Cl)c1F
Aliases
BDBM374744 (preferred) US10246467, Example I-15 (source_name) BDBM374744 (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:BDBM374744 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM374744 Open - 10.7270/Q2Z03C8K; 10.7270/Q26W9GD1; 10.7270/Q2VX0JT2
PubChem CID130376438 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1ccc2c3n(nc2c1)[C@H]1[C@@H](CO3)N(CC2CC2)[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/BDB016617/BDB016617.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016617/BDB016617.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016617/BDB016617.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016617/BDB016617.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016617/BDB016617.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374744 IC50 261 nM Moderate DOI: 10.7270/Q2VX0JT2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374744 IC50 261 nM Moderate DOI: 10.7270/Q2Z03C8K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374744 IC50 261 nM Moderate DOI: 10.7270/Q26W9GD1 1