< Back to small molecule database

US10981898, Example 28

E3L020778
Internal ID: BDB020778
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB020778/BDB020778.sdf
Basic Properties
Compound ID
E3L020778
Internal ID
BDB020778
Molecular formula
C30H29ClN2O5
Molecular weight
533.024000
Exact mass
532.176500
XLogP
4.0577
TPSA
114.0200
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 14.00000000 nM
6 activity record(s) imported
InChIKey
WAODAYOZKYTGDR-FUJFQHJFSA-N
SMILES
CC(O)(CO)c1ccc2c(c1)C(=O)N(Cc1ccc(C#N)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
Aliases
BDBM492934 (preferred) US10981898, Example 28 (source_name) BDBM492934 (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:BDBM492934 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM492934 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX; 10.7270/Q2154M5V
PubChem CID135281411 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)(CO)c1ccc2c(c1)C(=O)N(Cc1ccc(C#N)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020778/BDB020778.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020778/BDB020778.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020778/BDB020778.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020778/BDB020778.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020778/BDB020778.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492934 IC50 26 nM High DOI: 10.7270/Q2154M5V 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492934 IC50 65 nM High DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492934 IC50 26 nM High DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492934 IC50 14 nM High DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492934 IC50 26 nM High DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492934 IC50 65 nM High DOI: 10.7270/Q2XD14WT 1