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Imarikiren

E3L050633
Internal ID: BDB050633
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050633/BDB050633.sdf
Basic Properties
Compound ID
E3L050633
Internal ID
BDB050633
Molecular formula
C27H41N5O4
Molecular weight
499.656000
Exact mass
499.315855
XLogP
2.3980
TPSA
88.9300
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 0.43000000 nM
3 activity record(s) imported
InChIKey
RHIBAIKQWJNESW-YADHBBJMSA-N
SMILES
COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21
Aliases
BDBM50273160 (preferred) Imarikiren (source_name) BDBM50273160 (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:BDBM50273160 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50273160 Open - 10.1016/j.bmc.2018.04.051 PMID: 29754833
PubChem CID44554894 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050633/BDB050633.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050633/BDB050633.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050633/BDB050633.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050633/BDB050633.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050633/BDB050633.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50273160 IC50 0.84 nM Very high DOI: 10.1016/j.bmc.2018.04.051
PMID: 29754833 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50273160 IC50 0.43 nM Very high DOI: 10.1016/j.bmc.2018.04.051
PMID: 29754833 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50273160 IC50 1.4 nM Very high DOI: 10.1016/j.bmc.2018.04.051
PMID: 29754833 		1