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US10717742, Example Ib-237

E3L019314
Internal ID: BDB019314
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019314/BDB019314.sdf
Basic Properties
Compound ID
E3L019314
Internal ID
BDB019314
Molecular formula
C33H30Cl2FN5O2
Molecular weight
618.540000
Exact mass
617.176059
XLogP
6.3631
TPSA
79.2600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
43 / 8
Activity summary
IC50 unknown 10.00000000 nM
2 activity record(s) imported
InChIKey
KFWCDXPSBYHIFY-JLLCTVPFSA-N
SMILES
CNC(=O)c1cc2nc3n(c2cc1C)CC[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1
Aliases
BDBM454500 (preferred) US10717742, Example Ib-237 (source_name) BDBM454500 (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:BDBM454500 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454500 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129264208 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc2nc3n(c2cc1C)CC[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019314/BDB019314.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019314/BDB019314.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019314/BDB019314.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019314/BDB019314.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019314/BDB019314.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454500 IC50 10 nM Very high DOI: 10.7270/Q2SJ1PPW 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454500 IC50 10 nM Very high DOI: 10.7270/Q2J67M16 1