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US10717742, Example Ib-164

E3L019261
Internal ID: BDB019261
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019261/BDB019261.sdf
Basic Properties
Compound ID
E3L019261
Internal ID
BDB019261
Molecular formula
C32H24Cl2F4N4O3
Molecular weight
659.467000
Exact mass
658.116159
XLogP
7.4121
TPSA
87.4600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
45 / 8
Activity summary
IC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
UWRFEFGLXRXFTL-BQNOKLPLSA-N
SMILES
O=C(O)c1cc2nc3n(c2cc1C(F)(F)F)CC[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1
Aliases
BDBM454442 (preferred) US10717742, Example Ib-164 (source_name) BDBM454442 (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:BDBM454442 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454442 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129028615 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cc2nc3n(c2cc1C(F)(F)F)CC[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019261/BDB019261.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019261/BDB019261.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019261/BDB019261.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019261/BDB019261.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019261/BDB019261.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454442 IC50 3 nM Very high DOI: 10.7270/Q2J67M16 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454442 IC50 3 nM Very high DOI: 10.7270/Q2SJ1PPW 1