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US10981898, Example 76

E3L020787
Internal ID: BDB020787
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB020787/BDB020787.sdf
Basic Properties
Compound ID
E3L020787
Internal ID
BDB020787
Molecular formula
C32H30Cl2FN3O6S
Molecular weight
674.578000
Exact mass
673.121640
XLogP
4.9239
TPSA
121.9600
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 4.50000000 nM
5 activity record(s) imported
InChIKey
FATKFLNSLQQUOY-BDJZEIKTSA-N
SMILES
Cn1cc(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)[C@@]3(OCC2(O)CC2)c2ccc(Cl)cc2)cn1
Aliases
BDBM492975 (preferred) US10981898, Example 76 (source_name) BDBM492975 (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:BDBM492975 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM492975 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX; 10.7270/Q2154M5V
PubChem CID135281442 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)[C@@]3(OCC2(O)CC2)c2ccc(Cl)cc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020787/BDB020787.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020787/BDB020787.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020787/BDB020787.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020787/BDB020787.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020787/BDB020787.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492975 IC50 4.5 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492975 IC50 9.5 nM Very high DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492975 IC50 9.5 nM Very high DOI: 10.7270/Q2154M5V 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492975 IC50 6.5 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492975 IC50 9.5 nM Very high DOI: 10.7270/Q2XD14WT 1