< Back to small molecule database

BDBM50195234

E3L048157
Internal ID: BDB048157
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048157/BDB048157.sdf
Basic Properties
Compound ID
E3L048157
Internal ID
BDB048157
Molecular formula
C17H23N5O2
Molecular weight
329.404000
Exact mass
329.185175
XLogP
1.8141
TPSA
83.2900
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
UUCKKQCGGNDGNA-UHFFFAOYSA-N
SMILES
Cc1ncc(C(=O)N(C)C2CCCNC2)c(NCc2ccco2)n1
Aliases
BDBM50195234 (preferred) 4-(furan-2-ylmethylamino)-N,2-dimethyl-N-piperidin-3-ylpyrimidine-5-carboxamide (source_name) BDBM50195234 (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:BDBM50195234 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195234 Open - 10.1016/j.bmc.2016.09.030 PMID: 27687967
PubChem CID134141868 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncc(C(=O)N(C)C2CCCNC2)c(NCc2ccco2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048157/BDB048157.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048157/BDB048157.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048157/BDB048157.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048157/BDB048157.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048157/BDB048157.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50195234 IC50 >100000 nM Low DOI: 10.1016/j.bmc.2016.09.030
PMID: 27687967 		1