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US10576064, Example I-226

E3L018036
Internal ID: BDB018036
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB018036/BDB018036.sdf
Basic Properties
Compound ID
E3L018036
Internal ID
BDB018036
Molecular formula
C29H21Cl2F4N3O4
Molecular weight
622.402000
Exact mass
621.084524
XLogP
6.0615
TPSA
89.9500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
GVNUTUCQUFMITC-LQZKXZFMSA-N
SMILES
O=C(O)c1ccc(N2C[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CCC(F)(F)F)cc1
Aliases
BDBM432008 (preferred) US10576064, Example I-226 (source_name) BDBM432008 (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:BDBM432008 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM432008 Open - 10.7270/Q2NC63KF
PubChem CID118636534 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(N2C[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CCC(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018036/BDB018036.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018036/BDB018036.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018036/BDB018036.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018036/BDB018036.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018036/BDB018036.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM432008 IC50 12 nM High DOI: 10.7270/Q2NC63KF 1