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US10717742, Example Ia-56

E3L019221
Internal ID: BDB019221
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019221/BDB019221.sdf
Basic Properties
Compound ID
E3L019221
Internal ID
BDB019221
Molecular formula
C37H32Cl2FN5O3
Molecular weight
684.599000
Exact mass
683.186623
XLogP
7.1619
TPSA
88.4900
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
48 / 8
Activity summary
IC50 unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
JWZNHZLLLSGXCP-IZOLSYHTSA-N
SMILES
CCOc1cccc(CN2[C@H]3Cc4c5cc(C)c(C(=O)NC)cc5nn4[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
Aliases
BDBM454396 (preferred) US10717742, Example Ia-56 (source_name) BDBM454396 (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:BDBM454396 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454396 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129264152 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccc(CN2[C@H]3Cc4c5cc(C)c(C(=O)NC)cc5nn4[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019221/BDB019221.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019221/BDB019221.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019221/BDB019221.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019221/BDB019221.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019221/BDB019221.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454396 IC50 5 nM Very high DOI: 10.7270/Q2SJ1PPW 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454396 IC50 5 nM Very high DOI: 10.7270/Q2J67M16 1