< Back to small molecule database

US10717742, Example Ib-144

E3L019247
Internal ID: BDB019247
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019247/BDB019247.sdf
Basic Properties
Compound ID
E3L019247
Internal ID
BDB019247
Molecular formula
C36H29Cl2FN4O4
Molecular weight
671.556000
Exact mass
670.154989
XLogP
7.2346
TPSA
96.6900
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
47 / 8
Activity summary
IC50 unknown 8.00000000 nM
2 activity record(s) imported
InChIKey
MOEOMIOFXYAELD-GHFJTSGJSA-N
SMILES
COc1cccc(CCN2[C@H]3CCn4c(nc5cc(C(=O)O)ccc54)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
Aliases
BDBM454426 (preferred) US10717742, Example Ib-144 (source_name) BDBM454426 (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:BDBM454426 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454426 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129029147 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CCN2[C@H]3CCn4c(nc5cc(C(=O)O)ccc54)[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/BDB019247/BDB019247.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019247/BDB019247.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019247/BDB019247.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019247/BDB019247.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019247/BDB019247.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454426 IC50 8 nM Very high DOI: 10.7270/Q2J67M16 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454426 IC50 8 nM Very high DOI: 10.7270/Q2SJ1PPW 1