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US10544132, Example 94

E3L017932
Internal ID: BDB017932
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017932/BDB017932.sdf
Basic Properties
Compound ID
E3L017932
Internal ID
BDB017932
Molecular formula
C34H32ClFN4O4
Molecular weight
615.105000
Exact mass
614.209611
XLogP
5.3764
TPSA
111.6100
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 64000.00000000 nM
1 activity record(s) imported
InChIKey
ZOWAIYZZMIRJLG-SZAHLOSFSA-N
SMILES
CC[C@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1)c1cn(C)cn1
Aliases
BDBM427154 (preferred) US10544132, Example 94 (source_name) BDBM427154 (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:BDBM427154 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427154 Open - 10.7270/Q27H1N06
PubChem CID154733001 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1)c1cn(C)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017932/BDB017932.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017932/BDB017932.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017932/BDB017932.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017932/BDB017932.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017932/BDB017932.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427154 IC50 64000 nM Low DOI: 10.7270/Q27H1N06 1