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US10717742, Example Ia-47

E3L019212
Internal ID: BDB019212
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019212/BDB019212.sdf
Basic Properties
Compound ID
E3L019212
Internal ID
BDB019212
Molecular formula
C34H30Cl2FN5O2
Molecular weight
630.551000
Exact mass
629.176059
XLogP
6.5873
TPSA
79.2600
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
44 / 9
Activity summary
IC50 unknown 9.00000000 nM
2 activity record(s) imported
InChIKey
ZCULFHDDGIIOCY-AXEVPAOMSA-N
SMILES
O=C(NC1CC1)c1ccc2c3n(nc2c1)[C@@H]1[C@H](C3)N(CC2CCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM454387 (preferred) US10717742, Example Ia-47 (source_name) BDBM454387 (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:BDBM454387 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454387 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129028625 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CC1)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/BDB019212/BDB019212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019212/BDB019212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019212/BDB019212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019212/BDB019212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019212/BDB019212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454387 IC50 9 nM Very high DOI: 10.7270/Q2SJ1PPW 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454387 IC50 9 nM Very high DOI: 10.7270/Q2J67M16 1