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BDBM50273209

E3L050651
Internal ID: BDB050651
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050651/BDB050651.sdf
Basic Properties
Compound ID
E3L050651
Internal ID
BDB050651
Molecular formula
C20H30N4O2
Molecular weight
358.486000
Exact mass
358.236876
XLogP
2.1248
TPSA
70.3900
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 10.00000000 nM
3 activity record(s) imported
InChIKey
IKNCOGQNONQASB-CVEARBPZSA-N
SMILES
CCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](CO)C2)nc2ccccc21
Aliases
BDBM50273209 (preferred) 1-ethyl-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)benzimidazole-2-carboxamide (source_name) BDBM50273209 (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:BDBM50273209 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50273209 Open - 10.1016/j.bmc.2018.04.051 PMID: 29754833
PubChem CID58355668 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](CO)C2)nc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050651/BDB050651.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050651/BDB050651.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050651/BDB050651.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050651/BDB050651.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050651/BDB050651.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50273209 IC50 21 nM High DOI: 10.1016/j.bmc.2018.04.051
PMID: 29754833 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50273209 IC50 >10 nM Uncertain DOI: 10.1016/j.bmc.2018.04.051
PMID: 29754833 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50273209 IC50 16 nM High DOI: 10.1016/j.bmc.2018.04.051
PMID: 29754833 		1