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BDBM50054642

E3L045024
Internal ID: BDB045024
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045024/BDB045024.sdf
Basic Properties
Compound ID
E3L045024
Internal ID
BDB045024
Molecular formula
C28H42N4O3
Molecular weight
482.669000
Exact mass
482.325691
XLogP
3.5568
TPSA
75.6000
HBA / HBD
4 / 2
Rotatable bonds
12
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
IFZQRFCQFJAXPF-FCHUYYIVSA-N
SMILES
COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)NCCC(C)C)C2)C2CC2)c2ccccc21
Aliases
BDBM50054642 (preferred) (3S,5R)-5-N-cyclopropyl-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide (source_name) BDBM50054642 (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:BDBM50054642 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50054642 Open - 10.1021/ml500137b PMID: 25050166
PubChem CID24876739 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)NCCC(C)C)C2)C2CC2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045024/BDB045024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045024/BDB045024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045024/BDB045024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045024/BDB045024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045024/BDB045024.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50054642 IC50 3 nM Very high DOI: 10.1021/ml500137b
PMID: 25050166 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50054642 IC50 40 nM High DOI: 10.1021/ml500137b
PMID: 25050166 		1