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US10717742, Example Ia-53

E3L019218
Internal ID: BDB019218
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019218/BDB019218.sdf
Basic Properties
Compound ID
E3L019218
Internal ID
BDB019218
Molecular formula
C32H28Cl2FN5O3
Molecular weight
620.512000
Exact mass
619.155323
XLogP
5.4336
TPSA
88.4900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
43 / 8
Activity summary
IC50 unknown 7.00000000 nM
2 activity record(s) imported
InChIKey
WAVIVNWGPHGQCW-CKHSQSCFSA-N
SMILES
CCN1[C@H]2Cc3c4ccc(C(=O)NC5(C)COC5)cc4nn3[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM454393 (preferred) US10717742, Example Ia-53 (source_name) BDBM454393 (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:BDBM454393 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454393 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129270916 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1[C@H]2Cc3c4ccc(C(=O)NC5(C)COC5)cc4nn3[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/BDB019218/BDB019218.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019218/BDB019218.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019218/BDB019218.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019218/BDB019218.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019218/BDB019218.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454393 IC50 7 nM Very high DOI: 10.7270/Q2SJ1PPW 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454393 IC50 7 nM Very high DOI: 10.7270/Q2J67M16 1