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US11236047, Example 365

E3L023611
Internal ID: BDB023611
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023611/BDB023611.sdf
Basic Properties
Compound ID
E3L023611
Internal ID
BDB023611
Molecular formula
C32H29ClFN5O4
Molecular weight
602.066000
Exact mass
601.189210
XLogP
4.7878
TPSA
113.5000
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 1.10000000 nM
2 activity record(s) imported
InChIKey
XHCNIWPQGUYHCF-LOKXLOOWSA-N
SMILES
CCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1)c1cn(C)cn1
Aliases
BDBM535744 (preferred) US11236047, Example 365 (source_name) BDBM535744 (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:BDBM535744 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535744 Open - 10.7270/Q2XD14WT
PubChem CID137498006 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(Cc1ccc(C#N)cn1)[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/BDB023611/BDB023611.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023611/BDB023611.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023611/BDB023611.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023611/BDB023611.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023611/BDB023611.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535744 IC50 1.1 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535744 IC50 190 nM Moderate DOI: 10.7270/Q2XD14WT 1