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US10717742, Example Ib-245

E3L019321
Internal ID: BDB019321
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019321/BDB019321.sdf
Basic Properties
Compound ID
E3L019321
Internal ID
BDB019321
Molecular formula
C31H27Cl2FN4O2
Molecular weight
577.487000
Exact mass
576.149510
XLogP
6.1874
TPSA
70.3900
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
40 / 8
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
CTOJEFCFWPGXRQ-OVDFTCDZSA-N
SMILES
O=C1Nc2cc(Cl)ccc2[C@@]12[C@@H](c1cccc(Cl)c1F)[C@@H]1c3nc4cc(CO)ccc4n3CC[C@@H]1N2CC1CC1
Aliases
BDBM454508 (preferred) US10717742, Example Ib-245 (source_name) BDBM454508 (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:BDBM454508 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454508 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129028792 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2cc(Cl)ccc2[C@@]12[C@@H](c1cccc(Cl)c1F)[C@@H]1c3nc4cc(CO)ccc4n3CC[C@@H]1N2CC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019321/BDB019321.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019321/BDB019321.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019321/BDB019321.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019321/BDB019321.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019321/BDB019321.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454508 IC50 20 nM High DOI: 10.7270/Q2J67M16 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454508 IC50 20 nM High DOI: 10.7270/Q2SJ1PPW 1