< Back to small molecule database

US10544132, Example 134

E3L017970
Internal ID: BDB017970
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017970/BDB017970.sdf
Basic Properties
Compound ID
E3L017970
Internal ID
BDB017970
Molecular formula
C32H33Cl2FN2O5
Molecular weight
615.529000
Exact mass
614.175056
XLogP
6.0302
TPSA
90.3100
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 1.10000000 nM
2 activity record(s) imported
InChIKey
MFPOPVHVIGVWNK-ROJLCIKYSA-N
SMILES
CC[C@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OC)c1ccc(Cl)cc1)C1CCN(CC(=O)O)CC1
Aliases
BDBM427193 (preferred) US10544132, Example 134 (source_name) BDBM427193 (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:BDBM427193 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427193 Open - 10.7270/Q27H1N06; 10.7270/Q2XD14WT
PubChem CID135281491 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OC)c1ccc(Cl)cc1)C1CCN(CC(=O)O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017970/BDB017970.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017970/BDB017970.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017970/BDB017970.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017970/BDB017970.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017970/BDB017970.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427193 IC50 1.1 nM Very high DOI: 10.7270/Q27H1N06 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427193 IC50 49 nM High DOI: 10.7270/Q2XD14WT 1