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US10576064, Example I-15

E3L017982
Internal ID: BDB017982
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017982/BDB017982.sdf
Basic Properties
Compound ID
E3L017982
Internal ID
BDB017982
Molecular formula
C25H26Cl2FN3O2
Molecular weight
490.406000
Exact mass
489.138611
XLogP
4.9301
TPSA
61.4400
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 152.00000000 nM
1 activity record(s) imported
InChIKey
PPAASGXUPBXBHZ-PBQROFAYSA-N
SMILES
CC(C)(C)CN1[C@H]2CCNC(=O)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM431944 (preferred) US10576064, Example I-15 (source_name) BDBM431944 (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:BDBM431944 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM431944 Open - 10.7270/Q2NC63KF
PubChem CID118639998 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)CN1[C@H]2CCNC(=O)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017982/BDB017982.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017982/BDB017982.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017982/BDB017982.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017982/BDB017982.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017982/BDB017982.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM431944 IC50 152 nM Moderate DOI: 10.7270/Q2NC63KF 1