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US10246467, Example I-38

E3L016626
Internal ID: BDB016626
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB016626/BDB016626.sdf
Basic Properties
Compound ID
E3L016626
Internal ID
BDB016626
Molecular formula
C30H25Cl2FN4O4
Molecular weight
595.458000
Exact mass
594.123689
XLogP
6.0855
TPSA
96.6900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 797.00000000 nM
3 activity record(s) imported
InChIKey
BFYPYKNJQADWEI-NFDQLLMUSA-N
SMILES
CC(C)CN1[C@@H]2COc3c4ccc(C(=O)O)cc4nn3[C@@H]2[C@@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM374755 (preferred) US10246467, Example I-38 (source_name) BDBM374755 (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:BDBM374755 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM374755 Open - 10.7270/Q2Z03C8K; 10.7270/Q26W9GD1; 10.7270/Q2VX0JT2
PubChem CID130376452 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CN1[C@@H]2COc3c4ccc(C(=O)O)cc4nn3[C@@H]2[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/BDB016626/BDB016626.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016626/BDB016626.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016626/BDB016626.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016626/BDB016626.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016626/BDB016626.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374755 IC50 797 nM Moderate DOI: 10.7270/Q2Z03C8K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374755 IC50 797 nM Moderate DOI: 10.7270/Q26W9GD1 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374755 IC50 797 nM Moderate DOI: 10.7270/Q2VX0JT2 1