< Back to small molecule database

US10544132, Example 93

E3L017931
Internal ID: BDB017931
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017931/BDB017931.sdf
Basic Properties
Compound ID
E3L017931
Internal ID
BDB017931
Molecular formula
C34H32ClFN4O5
Molecular weight
631.104000
Exact mass
630.204526
XLogP
4.8851
TPSA
120.8400
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 49000.00000000 nM
1 activity record(s) imported
InChIKey
LQLKHTDURGSYEY-HOMOBGQPSA-N
SMILES
CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cc1CO)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1)c1cn(C)cn1
Aliases
BDBM427153 (preferred) US10544132, Example 93 (source_name) BDBM427153 (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:BDBM427153 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427153 Open - 10.7270/Q27H1N06
PubChem CID154733000 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)cc1CO)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1)c1cn(C)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017931/BDB017931.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017931/BDB017931.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017931/BDB017931.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017931/BDB017931.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017931/BDB017931.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427153 IC50 49000 nM Low DOI: 10.7270/Q27H1N06 1