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BDBM50195229

E3L048152
Internal ID: BDB048152
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048152/BDB048152.sdf
Basic Properties
Compound ID
E3L048152
Internal ID
BDB048152
Molecular formula
C22H33N5O2
Molecular weight
399.539000
Exact mass
399.263425
XLogP
3.5834
TPSA
83.2900
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 4.50000000 nM
1 activity record(s) imported
InChIKey
ABXMLEMJOPKFKS-UHFFFAOYSA-N
SMILES
CCCN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)C1CCCNC1
Aliases
BDBM50195229 (preferred) 2-tert-butyl-4-(furan-2-ylmethylamino)-N-piperidin-3-yl-N-propylpyrimidine-5-carboxamide (source_name) BDBM50195229 (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:BDBM50195229 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195229 Open - 10.1016/j.bmc.2016.09.030 PMID: 27687967
PubChem CID59625644 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)C1CCCNC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048152/BDB048152.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048152/BDB048152.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048152/BDB048152.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048152/BDB048152.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048152/BDB048152.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50195229 IC50 4.5 nM Very high DOI: 10.1016/j.bmc.2016.09.030
PMID: 27687967 		1