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US10717742, Example Ia-46

E3L019211
Internal ID: BDB019211
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019211/BDB019211.sdf
Basic Properties
Compound ID
E3L019211
Internal ID
BDB019211
Molecular formula
C35H34Cl2FN5O3
Molecular weight
662.593000
Exact mass
661.202274
XLogP
6.1958
TPSA
99.4900
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
46 / 8
Activity summary
IC50 unknown 8.00000000 nM
2 activity record(s) imported
InChIKey
DXZXWOIDPRNJIQ-FHBKDIMNSA-N
SMILES
CC(C)(O)CNC(=O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](C3)N(CC2CCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM454386 (preferred) US10717742, Example Ia-46 (source_name) BDBM454386 (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:BDBM454386 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454386 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129264149 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)CNC(=O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](C3)N(CC2CCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019211/BDB019211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019211/BDB019211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019211/BDB019211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019211/BDB019211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019211/BDB019211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454386 IC50 8 nM Very high DOI: 10.7270/Q2J67M16 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454386 IC50 8 nM Very high DOI: 10.7270/Q2SJ1PPW 1