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US10576064, Example I-9

E3L017979
Internal ID: BDB017979
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017979/BDB017979.sdf
Basic Properties
Compound ID
E3L017979
Internal ID
BDB017979
Molecular formula
C28H25Cl2FN4O3
Molecular weight
555.437000
Exact mass
554.128774
XLogP
4.8779
TPSA
83.5600
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
KVWHDOKKXPSVDI-CRQKQFHESA-N
SMILES
CCOc1cccc(CN2[C@H]3CCNC(=O)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2nc(Cl)ccc23)c1
Aliases
BDBM431941 (preferred) US10576064, Example I-9 (source_name) BDBM431941 (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:BDBM431941 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM431941 Open - 10.7270/Q2NC63KF
PubChem CID118641394 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccc(CN2[C@H]3CCNC(=O)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2nc(Cl)ccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017979/BDB017979.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017979/BDB017979.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017979/BDB017979.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017979/BDB017979.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017979/BDB017979.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM431941 IC50 30 nM High DOI: 10.7270/Q2NC63KF 2 source records