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US10576064, Example I-39

E3L017989
Internal ID: BDB017989
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017989/BDB017989.sdf
Basic Properties
Compound ID
E3L017989
Internal ID
BDB017989
Molecular formula
C23H20Cl2FN3O2
Molecular weight
460.336000
Exact mass
459.091660
XLogP
3.9039
TPSA
61.4400
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
31 / 6
Activity summary
IC50 unknown 32.00000000 nM
2 activity record(s) imported
InChIKey
GWTBHRUJZBKDEJ-QPXQOZNCSA-N
SMILES
O=C1NC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
Aliases
BDBM431952 (preferred) US10576064, Example I-39 (source_name) BDBM431952 (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:BDBM431952 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM431952 Open - 10.7270/Q2NC63KF
PubChem CID118641619 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017989/BDB017989.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017989/BDB017989.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017989/BDB017989.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017989/BDB017989.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017989/BDB017989.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM431952 IC50 33 nM High DOI: 10.7270/Q2NC63KF 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM431952 IC50 32 nM High DOI: 10.7270/Q2NC63KF 1