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US11236047, Example 8

E3L023431
Internal ID: BDB023431
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023431/BDB023431.sdf
Basic Properties
Compound ID
E3L023431
Internal ID
BDB023431
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
6 activity record(s) imported
InChIKey
NVLQHQFGNPTQCC-ZBAATNBSSA-N
SMILES
CC(O)(CO)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
Aliases
BDBM535132 (preferred) US11236047, Example 8 (source_name) BDBM535132 (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:BDBM535132 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535132 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135281498 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(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/BDB023431/BDB023431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023431/BDB023431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023431/BDB023431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023431/BDB023431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023431/BDB023431.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535132 IC50 15 nM High DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535132 IC50 4.7 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535132 IC50 11 nM High DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535132 IC50 4.7 nM Very high DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535132 IC50 53 nM High DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535132 IC50 11 nM High DOI: 10.7270/Q2XD14WT 1