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US10544132, Example 131

E3L017967
Internal ID: BDB017967
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017967/BDB017967.sdf
Basic Properties
Compound ID
E3L017967
Internal ID
BDB017967
Molecular formula
C33H34Cl2F2N2O5
Molecular weight
647.546000
Exact mass
646.181284
XLogP
6.6833
TPSA
90.3100
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 89000.00000000 nM
1 activity record(s) imported
InChIKey
UASWWYBCWGDNKX-ATPTUWPCSA-N
SMILES
CCC(O)(c1cc(F)c2c(c1)C(=O)N([C@@H](CC(=O)O)c1ccc(Cl)cc1)[C@@]2(OC)c1ccc(Cl)cc1)C1(F)CCN(C)CC1
Aliases
BDBM427190 (preferred) US10544132, Example 131 (source_name) BDBM427190 (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:BDBM427190 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427190 Open - 10.7270/Q27H1N06
PubChem CID135281617 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(O)(c1cc(F)c2c(c1)C(=O)N([C@@H](CC(=O)O)c1ccc(Cl)cc1)[C@@]2(OC)c1ccc(Cl)cc1)C1(F)CCN(C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017967/BDB017967.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017967/BDB017967.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017967/BDB017967.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017967/BDB017967.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017967/BDB017967.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427190 IC50 89000 nM Low DOI: 10.7270/Q27H1N06 1