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US10544132, Example 129

E3L017965
Internal ID: BDB017965
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017965/BDB017965.sdf
Basic Properties
Compound ID
E3L017965
Internal ID
BDB017965
Molecular formula
C31H32Cl2F2N2O5S
Molecular weight
653.575000
Exact mass
652.137705
XLogP
5.7288
TPSA
95.9400
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 4.70000000 nM
2 activity record(s) imported
InChIKey
YMXGZYIWCPLVGI-NLIBRCFJSA-N
SMILES
CCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1S(C)(=O)=O)[C@@]2(OC)c1ccc(Cl)cc1)C1(F)CCNCC1
Aliases
BDBM427188 (preferred) US10544132, Example 129 (source_name) BDBM427188 (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:BDBM427188 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427188 Open - 10.7270/Q27H1N06; 10.7270/Q2XD14WT
PubChem CID135281595 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1S(C)(=O)=O)[C@@]2(OC)c1ccc(Cl)cc1)C1(F)CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017965/BDB017965.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017965/BDB017965.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017965/BDB017965.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017965/BDB017965.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017965/BDB017965.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427188 IC50 4.7 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427188 IC50 90000 nM Low DOI: 10.7270/Q27H1N06 1