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BDBM50195783

E3L048202
Internal ID: BDB048202
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048202/BDB048202.sdf
Basic Properties
Compound ID
E3L048202
Internal ID
BDB048202
Molecular formula
C25H37N5O4
Molecular weight
471.602000
Exact mass
471.284555
XLogP
3.2285
TPSA
109.5900
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 0.03900000 nM
4 activity record(s) imported
InChIKey
XWKPQIHEQDPCKK-MSOLQXFVSA-N
SMILES
COC(=O)[C@H]1CNC[C@@H](N(CC(C)C)C(=O)c2cnc(C(C)(C)C)nc2NCc2ccco2)C1
Aliases
BDBM50195783 (preferred) methyl (3R,5S)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate (source_name) BDBM50195783 (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:BDBM50195783 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195783 Open - 10.1021/acsmedchemlett.6b00251 PMID: 27774132
PubChem CID59625306 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H]1CNC[C@@H](N(CC(C)C)C(=O)c2cnc(C(C)(C)C)nc2NCc2ccco2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048202/BDB048202.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048202/BDB048202.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048202/BDB048202.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048202/BDB048202.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048202/BDB048202.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50195783 IC50 0.039 nM Very high DOI: 10.1021/acsmedchemlett.6b00251
PMID: 27774132 		2 source records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50195783 IC50 0.35 nM Very high DOI: 10.1021/acsmedchemlett.6b00251
PMID: 27774132 		2 source records