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Amg-8718

E3L044682
Internal ID: BDB044682
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044682/BDB044682.sdf
Basic Properties
Compound ID
E3L044682
Internal ID
BDB044682
Molecular formula
C25H19FN4O3
Molecular weight
442.450000
Exact mass
442.144119
XLogP
3.3649
TPSA
91.8500
HBA / HBD
7 / 1
Rotatable bonds
1
Heavy atoms / rings
33 / 6
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
GKKFBOARESVMBW-VWLOTQADSA-N
SMILES
CC1(C#Cc2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)COC1
Aliases
BDBM50031613 (preferred) Amg-8718 (source_name) BDBM50031613 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50031613 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50031613 Open - 10.1021/jm5012676 PMID: 25363711
PubChem CID45254510 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C#Cc2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044682/BDB044682.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044682/BDB044682.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044682/BDB044682.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044682/BDB044682.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044682/BDB044682.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50031613 IC50 >1000 nM Moderate DOI: 10.1021/jm5012676
PMID: 25363711 		1