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BDBM50195228

E3L048151
Internal ID: BDB048151
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048151/BDB048151.sdf
Basic Properties
Compound ID
E3L048151
Internal ID
BDB048151
Molecular formula
C23H35N5O2
Molecular weight
413.566000
Exact mass
413.279075
XLogP
3.8294
TPSA
83.2900
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 1.20000000 nM
1 activity record(s) imported
InChIKey
RRLGPXVRIYOXIU-UHFFFAOYSA-N
SMILES
CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)C1CCCNC1
Aliases
BDBM50195228 (preferred) 2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-piperidin-3-ylpyrimidine-5-carboxamide (source_name) BDBM50195228 (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:BDBM50195228 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195228 Open - 10.1016/j.bmc.2016.09.030 PMID: 27687967
PubChem CID59625214 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)C1CCCNC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048151/BDB048151.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048151/BDB048151.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048151/BDB048151.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048151/BDB048151.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048151/BDB048151.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50195228 IC50 1.2 nM Very high DOI: 10.1016/j.bmc.2016.09.030
PMID: 27687967 		1