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US9593129, Example 17

E3L013300
Internal ID: BDB013300
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013300/BDB013300.sdf
Basic Properties
Compound ID
E3L013300
Internal ID
BDB013300
Molecular formula
C28H32Cl2N2O5
Molecular weight
547.479000
Exact mass
546.168827
XLogP
5.2022
TPSA
109.9300
HBA / HBD
4 / 2
Rotatable bonds
11
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 240.00000000 nM
1 activity record(s) imported
InChIKey
ITFUUZBITGMSIO-KNEWOZPHSA-N
SMILES
CC[C@@H](COCC1(C(N)=O)CC1)N1C(=O)[C@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM299341 (preferred) US9593129, Example 17 (source_name) BDBM299341 (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:BDBM299341 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299341 Open - 10.7270/Q20P1232
PubChem CID56591440 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](COCC1(C(N)=O)CC1)N1C(=O)[C@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013300/BDB013300.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013300/BDB013300.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013300/BDB013300.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013300/BDB013300.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013300/BDB013300.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299341 IC50 240 nM Moderate DOI: 10.7270/Q20P1232 1