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BDBM50273169

E3L050637
Internal ID: BDB050637
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050637/BDB050637.sdf
Basic Properties
Compound ID
E3L050637
Internal ID
BDB050637
Molecular formula
C29H43N5O4
Molecular weight
525.694000
Exact mass
525.331505
XLogP
2.9118
TPSA
88.9300
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
38 / 4
Activity summary
IC50 > 100.00000000 nM
2 activity record(s) imported
InChIKey
WMQNTTJTRZTXTL-RPBOFIJWSA-N
SMILES
COCCCCn1nc(-c2ccccc2)cc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
Aliases
BDBM50273169 (preferred) 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-3-phenylpyrazole-5-carboxamide (source_name) BDBM50273169 (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:BDBM50273169 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50273169 Open - 10.1016/j.bmc.2018.04.051 PMID: 29754833
PubChem CID145960467 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCCn1nc(-c2ccccc2)cc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050637/BDB050637.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050637/BDB050637.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050637/BDB050637.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050637/BDB050637.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050637/BDB050637.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50273169 IC50 >100 nM Uncertain DOI: 10.1016/j.bmc.2018.04.051
PMID: 29754833 		2 source records