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US10717742, Example Ia-52

E3L019217
Internal ID: BDB019217
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019217/BDB019217.sdf
Basic Properties
Compound ID
E3L019217
Internal ID
BDB019217
Molecular formula
C33H30Cl2FN5O2
Molecular weight
618.540000
Exact mass
617.176059
XLogP
6.5410
TPSA
70.4700
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
43 / 8
Activity summary
IC50 unknown 69.00000000 nM
2 activity record(s) imported
InChIKey
IHPOMFMLXRFCPP-JLHVHBRNSA-N
SMILES
CCN1[C@H]2Cc3c4ccc(C(=O)N5CCCCC5)cc4nn3[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM454392 (preferred) US10717742, Example Ia-52 (source_name) BDBM454392 (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:BDBM454392 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454392 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129264150 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1[C@H]2Cc3c4ccc(C(=O)N5CCCCC5)cc4nn3[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019217/BDB019217.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019217/BDB019217.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019217/BDB019217.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019217/BDB019217.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019217/BDB019217.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454392 IC50 69 nM High DOI: 10.7270/Q2SJ1PPW 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454392 IC50 69 nM High DOI: 10.7270/Q2J67M16 1