< Back to small molecule database

US10544132, Example 8

E3L017851
Internal ID: BDB017851
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017851/BDB017851.sdf
Basic Properties
Compound ID
E3L017851
Internal ID
BDB017851
Molecular formula
C29H29Cl2NO5
Molecular weight
542.459000
Exact mass
541.142278
XLogP
4.8394
TPSA
90.2300
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 4.70000000 nM
2 activity record(s) imported
InChIKey
NVLQHQFGNPTQCC-LMSSTIIKSA-N
SMILES
C[C@](O)(CO)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
Aliases
BDBM427054 (preferred) US10544132, Example 8 (source_name) BDBM427054 (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:BDBM427054 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427054 Open - 10.7270/Q27H1N06; 10.7270/Q2154M5V
PubChem CID154732949 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@](O)(CO)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017851/BDB017851.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017851/BDB017851.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017851/BDB017851.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017851/BDB017851.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017851/BDB017851.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427054 IC50 4.7 nM Very high DOI: 10.7270/Q27H1N06 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427054 IC50 4.7 nM Very high DOI: 10.7270/Q2154M5V 1