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US10717742, Example Ia-49

E3L019214
Internal ID: BDB019214
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019214/BDB019214.sdf
Basic Properties
Compound ID
E3L019214
Internal ID
BDB019214
Molecular formula
C36H36Cl2FN5O4
Molecular weight
692.619000
Exact mass
691.212838
XLogP
6.0879
TPSA
97.7200
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
48 / 8
Activity summary
IC50 unknown 6.00000000 nM
2 activity record(s) imported
InChIKey
KCHJQXIVDLRSMV-VKOIOGAXSA-N
SMILES
COCCOCCNC(=O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](C3)N(CC2CCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM454389 (preferred) US10717742, Example Ia-49 (source_name) BDBM454389 (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:BDBM454389 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454389 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129271242 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOCCNC(=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/BDB019214/BDB019214.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019214/BDB019214.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019214/BDB019214.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019214/BDB019214.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019214/BDB019214.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454389 IC50 6 nM Very high DOI: 10.7270/Q2J67M16 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454389 IC50 6 nM Very high DOI: 10.7270/Q2SJ1PPW 1