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BDBM50387275

E3L054781
Internal ID: BDB054781
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054781/BDB054781.sdf
Basic Properties
Compound ID
E3L054781
Internal ID
BDB054781
Molecular formula
C29H50N4O5
Molecular weight
534.742000
Exact mass
534.378121
XLogP
2.2595
TPSA
140.1400
HBA / HBD
7 / 4
Rotatable bonds
16
Heavy atoms / rings
38 / 2
Activity summary
IC50 unknown 370.00000000 nM
1 activity record(s) imported
InChIKey
QPWJPASOXZROBN-UHFFFAOYSA-N
SMILES
COCCCOc1ccccc1C1CCN(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1
Aliases
BDBM50387275 (preferred) 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]piperidin-1-yl]-2-propan-2-ylhexanamide (source_name) BDBM50387275 (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:BDBM50387275 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50387275 Open - 10.1016/j.bmcl.2012.05.092 PMID: 22726934
PubChem CID70682025 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1ccccc1C1CCN(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054781/BDB054781.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054781/BDB054781.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054781/BDB054781.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054781/BDB054781.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054781/BDB054781.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50387275 IC50 370 nM Moderate DOI: 10.1016/j.bmcl.2012.05.092
PMID: 22726934 		1