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BDBM50054637

E3L045020
Internal ID: BDB045020
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045020/BDB045020.sdf
Basic Properties
Compound ID
E3L045020
Internal ID
BDB045020
Molecular formula
C31H40N4O4
Molecular weight
532.685000
Exact mass
532.304956
XLogP
4.3502
TPSA
84.8300
HBA / HBD
5 / 2
Rotatable bonds
11
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.40000000 nM
2 activity record(s) imported
InChIKey
NBJBSJRWWBHWEO-XZOQPEGZSA-N
SMILES
COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)Nc3c(C)cccc3OC)C2)C2CC2)c2ccccc21
Aliases
BDBM50054637 (preferred) (3S,5R)-5-N-cyclopropyl-3-N-(2-methoxy-6-methylphenyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide (source_name) BDBM50054637 (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:BDBM50054637 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50054637 Open - 10.1021/ml500137b PMID: 25050166
PubChem CID118709236 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)Nc3c(C)cccc3OC)C2)C2CC2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045020/BDB045020.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045020/BDB045020.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045020/BDB045020.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045020/BDB045020.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045020/BDB045020.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50054637 IC50 0.4 nM Very high DOI: 10.1021/ml500137b
PMID: 25050166 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50054637 IC50 2 nM Very high DOI: 10.1021/ml500137b
PMID: 25050166 		1