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BDBM50054636

E3L045019
Internal ID: BDB045019
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045019/BDB045019.sdf
Basic Properties
Compound ID
E3L045019
Internal ID
BDB045019
Molecular formula
C32H42N4O4
Molecular weight
546.712000
Exact mass
546.320606
XLogP
3.6344
TPSA
95.8300
HBA / HBD
5 / 3
Rotatable bonds
13
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.40000000 nM
2 activity record(s) imported
InChIKey
LVNFXHICSIKQME-BOCWGRARSA-N
SMILES
COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)N[C@H](CCO)c3ccccc3)C2)C2CC2)c2ccccc21
Aliases
BDBM50054636 (preferred) (3S,5R)-5-N-cyclopropyl-3-N-[(1R)-3-hydroxy-1-phenylpropyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide (source_name) BDBM50054636 (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:BDBM50054636 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50054636 Open - 10.1021/ml500137b PMID: 25050166
PubChem CID24875911 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)N[C@H](CCO)c3ccccc3)C2)C2CC2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045019/BDB045019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045019/BDB045019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045019/BDB045019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045019/BDB045019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045019/BDB045019.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50054636 IC50 1 nM Very high DOI: 10.1021/ml500137b
PMID: 25050166 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50054636 IC50 0.4 nM Very high DOI: 10.1021/ml500137b
PMID: 25050166 		1