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BDBM50054643

E3L045025
Internal ID: BDB045025
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045025/BDB045025.sdf
Basic Properties
Compound ID
E3L045025
Internal ID
BDB045025
Molecular formula
C27H40N4O3
Molecular weight
468.642000
Exact mass
468.310041
XLogP
3.3092
TPSA
75.6000
HBA / HBD
4 / 2
Rotatable bonds
11
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
NPNSFUVCVVSOOL-IRLDBZIGSA-N
SMILES
COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](NC(=O)CC(C)C)C2)C2CC2)c2ccccc21
Aliases
BDBM50054643 (preferred) (3R,5S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-5-(3-methylbutanoylamino)piperidine-3-carboxamide (source_name) BDBM50054643 (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:BDBM50054643 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50054643 Open - 10.1021/ml500137b PMID: 25050166
PubChem CID118709235 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](NC(=O)CC(C)C)C2)C2CC2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045025/BDB045025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045025/BDB045025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045025/BDB045025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045025/BDB045025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045025/BDB045025.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50054643 IC50 300 nM Moderate DOI: 10.1021/ml500137b
PMID: 25050166 		1