< Back to small molecule database

Imarikiren

E3L048199
Internal ID: BDB048199
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048199/BDB048199.sdf
Basic Properties
Compound ID
E3L048199
Internal ID
BDB048199
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 2.10000000 nM
1 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
BDBM50195780 (preferred) Imarikiren (source_name) BDBM50195780 (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:BDBM50195780 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195780 Open - 10.1021/acsmedchemlett.6b00251 PMID: 27774132
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/BDB048199/BDB048199.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048199/BDB048199.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048199/BDB048199.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048199/BDB048199.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048199/BDB048199.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50195780 IC50 2.1 nM Very high DOI: 10.1021/acsmedchemlett.6b00251
PMID: 27774132 		1