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US10544132, Example 10

E3L017853
Internal ID: BDB017853
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017853/BDB017853.sdf
Basic Properties
Compound ID
E3L017853
Internal ID
BDB017853
Molecular formula
C31H33Cl2NO5
Molecular weight
570.513000
Exact mass
569.173579
XLogP
6.0545
TPSA
79.2300
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 3.70000000 nM
2 activity record(s) imported
InChIKey
UIFBZUZURMPJLE-CRIGUBNMSA-N
SMILES
COC[C@](C)(O)c1ccc2c(c1)C(=O)N([C@@H](C)c1ccc(Cl)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
Aliases
BDBM427056 (preferred) US10544132, Example 10 (source_name) BDBM427056 (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:BDBM427056 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427056 Open - 10.7270/Q27H1N06; 10.7270/Q2154M5V
PubChem CID154732951 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@](C)(O)c1ccc2c(c1)C(=O)N([C@@H](C)c1ccc(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/BDB017853/BDB017853.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017853/BDB017853.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017853/BDB017853.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017853/BDB017853.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017853/BDB017853.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427056 IC50 3.7 nM Very high DOI: 10.7270/Q27H1N06 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427056 IC50 3.7 nM Very high DOI: 10.7270/Q2154M5V 1