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BDBM50195231

E3L048154
Internal ID: BDB048154
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048154/BDB048154.sdf
Basic Properties
Compound ID
E3L048154
Internal ID
BDB048154
Molecular formula
C18H25N5O2
Molecular weight
343.431000
Exact mass
343.200825
XLogP
2.2042
TPSA
83.2900
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
PRNYIDJCQBLFSE-UHFFFAOYSA-N
SMILES
CCN(C(=O)c1cnc(C)nc1NCc1ccco1)C1CCNCC1
Aliases
BDBM50195231 (preferred) N-ethyl-4-(furan-2-ylmethylamino)-2-methyl-N-piperidin-4-ylpyrimidine-5-carboxamide (source_name) BDBM50195231 (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:BDBM50195231 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195231 Open - 10.1016/j.bmc.2016.09.030 PMID: 27687967
PubChem CID134144123 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C(=O)c1cnc(C)nc1NCc1ccco1)C1CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048154/BDB048154.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048154/BDB048154.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048154/BDB048154.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048154/BDB048154.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048154/BDB048154.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50195231 IC50 >100000 nM Low DOI: 10.1016/j.bmc.2016.09.030
PMID: 27687967 		1