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US10246467, Example I-45

E3L016630
Internal ID: BDB016630
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB016630/BDB016630.sdf
Basic Properties
Compound ID
E3L016630
Internal ID
BDB016630
Molecular formula
C31H25Cl2FN4O4
Molecular weight
607.469000
Exact mass
606.123689
XLogP
6.0855
TPSA
96.6900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
42 / 8
Activity summary
IC50 unknown 97.00000000 nM
3 activity record(s) imported
InChIKey
IIMKYIXMERGUPL-MPLCTNQTSA-N
SMILES
CC1CC1CN1[C@H]2COc3c4ccc(C(=O)O)cc4nn3[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM374759 (preferred) US10246467, Example I-45 (source_name) BDBM374759 (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:BDBM374759 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM374759 Open - 10.7270/Q2Z03C8K; 10.7270/Q26W9GD1; 10.7270/Q2VX0JT2
PubChem CID130376456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC1CN1[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/BDB016630/BDB016630.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016630/BDB016630.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016630/BDB016630.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016630/BDB016630.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016630/BDB016630.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374759 IC50 97 nM High DOI: 10.7270/Q2VX0JT2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374759 IC50 97 nM High DOI: 10.7270/Q26W9GD1 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM374759 IC50 97 nM High DOI: 10.7270/Q2Z03C8K 1