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US10717742, Example Ib-221

E3L019298
Internal ID: BDB019298
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019298/BDB019298.sdf
Basic Properties
Compound ID
E3L019298
Internal ID
BDB019298
Molecular formula
C36H35Cl2FN6O2
Molecular weight
673.620000
Exact mass
672.218258
XLogP
6.0827
TPSA
73.7100
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
47 / 9
Activity summary
IC50 unknown 10.00000000 nM
2 activity record(s) imported
InChIKey
CJMUQGAFZPIZGQ-GHFJTSGJSA-N
SMILES
CN1CCN(C(=O)c2ccc3c(c2)nc2n3CC[C@H]3[C@@H]2[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)CC1
Aliases
BDBM454484 (preferred) US10717742, Example Ib-221 (source_name) BDBM454484 (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:BDBM454484 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454484 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129029214 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)c2ccc3c(c2)nc2n3CC[C@H]3[C@@H]2[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019298/BDB019298.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019298/BDB019298.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019298/BDB019298.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019298/BDB019298.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019298/BDB019298.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454484 IC50 10 nM Very high DOI: 10.7270/Q2J67M16 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454484 IC50 10 nM Very high DOI: 10.7270/Q2SJ1PPW 1