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US10576064, Example I-287

E3L018072
Internal ID: BDB018072
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB018072/BDB018072.sdf
Basic Properties
Compound ID
E3L018072
Internal ID
BDB018072
Molecular formula
C31H27Cl2FN4O3
Molecular weight
593.486000
Exact mass
592.144424
XLogP
5.1805
TPSA
81.7500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
QNCYRMZLSMSOFL-GURVGDRESA-N
SMILES
CNC(=O)c1ccc(N2C[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1
Aliases
BDBM432046 (preferred) US10576064, Example I-287 (source_name) BDBM432046 (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:BDBM432046 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM432046 Open - 10.7270/Q2NC63KF
PubChem CID118636567 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2C[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018072/BDB018072.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018072/BDB018072.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018072/BDB018072.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018072/BDB018072.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018072/BDB018072.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM432046 IC50 8 nM Very high DOI: 10.7270/Q2NC63KF 1