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BDBM50273161

E3L050634
Internal ID: BDB050634
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050634/BDB050634.sdf
Basic Properties
Compound ID
E3L050634
Internal ID
BDB050634
Molecular formula
C23H33N5O3
Molecular weight
427.549000
Exact mass
427.258340
XLogP
1.5084
TPSA
79.7000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 0.63000000 nM
3 activity record(s) imported
InChIKey
JDLRNZOAUIMJOP-MSOLQXFVSA-N
SMILES
CC(C)CN(C(=O)c1nc2ccccc2n1C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
Aliases
BDBM50273161 (preferred) 1-methyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide (source_name) BDBM50273161 (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:BDBM50273161 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50273161 Open - 10.1016/j.bmc.2018.04.051 PMID: 29754833
PubChem CID58355480 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CN(C(=O)c1nc2ccccc2n1C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050634/BDB050634.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050634/BDB050634.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050634/BDB050634.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050634/BDB050634.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050634/BDB050634.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50273161 IC50 0.63 nM Very high DOI: 10.1016/j.bmc.2018.04.051
PMID: 29754833 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50273161 IC50 0.66 nM Very high DOI: 10.1016/j.bmc.2018.04.051
PMID: 29754833 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50273161 IC50 2.9 nM Very high DOI: 10.1016/j.bmc.2018.04.051
PMID: 29754833 		1