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US10717742, Example Ib-253

E3L019325
Internal ID: BDB019325
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019325/BDB019325.sdf
Basic Properties
Compound ID
E3L019325
Internal ID
BDB019325
Molecular formula
C30H25Cl2FN4O
Molecular weight
547.461000
Exact mass
546.138945
XLogP
6.6951
TPSA
50.1600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
38 / 8
Activity summary
IC50 unknown 72.00000000 nM
2 activity record(s) imported
InChIKey
JTKUVLDEHMCGQW-YRIIQKNPSA-N
SMILES
O=C1Nc2cc(Cl)ccc2[C@@]12[C@@H](c1cccc(Cl)c1F)[C@@H]1c3nc4ccccc4n3CC[C@@H]1N2CC1CC1
Aliases
BDBM454512 (preferred) US10717742, Example Ib-253 (source_name) BDBM454512 (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:BDBM454512 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454512 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129029219 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]1c3nc4ccccc4n3CC[C@@H]1N2CC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019325/BDB019325.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019325/BDB019325.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019325/BDB019325.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019325/BDB019325.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019325/BDB019325.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454512 IC50 72 nM High DOI: 10.7270/Q2J67M16 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454512 IC50 72 nM High DOI: 10.7270/Q2SJ1PPW 1