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US10544132, Example 87

E3L017925
Internal ID: BDB017925
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017925/BDB017925.sdf
Basic Properties
Compound ID
E3L017925
Internal ID
BDB017925
Molecular formula
C31H31Cl2FN2O5
Molecular weight
601.502000
Exact mass
600.159406
XLogP
5.8835
TPSA
90.3100
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 31.00000000 nM
2 activity record(s) imported
InChIKey
PGUDRRCAMVOBPY-NLIBRCFJSA-N
SMILES
CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)C3CCN(C)CC3)cc2C(=O)N1Cc1ccc(Cl)cc1C(=O)O
Aliases
BDBM427146 (preferred) US10544132, Example 87 (source_name) BDBM427146 (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:BDBM427146 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427146 Open - 10.7270/Q27H1N06; 10.7270/Q2XD14WT
PubChem CID135281456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)C3CCN(C)CC3)cc2C(=O)N1Cc1ccc(Cl)cc1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017925/BDB017925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017925/BDB017925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017925/BDB017925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017925/BDB017925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017925/BDB017925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427146 IC50 82000 nM Low DOI: 10.7270/Q27H1N06 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427146 IC50 31 nM High DOI: 10.7270/Q2XD14WT 1