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BDBM50345193

E3L053300
Internal ID: BDB053300
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053300/BDB053300.sdf
Basic Properties
Compound ID
E3L053300
Internal ID
BDB053300
Molecular formula
C27H47N3O5
Molecular weight
493.689000
Exact mass
493.351572
XLogP
3.1247
TPSA
122.9100
HBA / HBD
6 / 4
Rotatable bonds
18
Heavy atoms / rings
35 / 1
Activity summary
IC50 unknown 0.90000000 nM
1 activity record(s) imported
InChIKey
MLNLAFLMEAXSGF-UHFFFAOYSA-N
SMILES
CCCCNC(=O)C(C)CC(O)C(N)CC(CNC(=O)c1cccc(OCCCOC)c1)C(C)C
Aliases
BDBM50345193 (preferred) N-(4-amino-8-(butylamino)-5-hydroxy-2-isopropyl-7-methyl-8-oxooctyl)-3-(3-methoxypropoxy)benzamide (source_name) BDBM50345193 (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:BDBM50345193 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50345193 Open - 10.1016/j.ejmech.2011.03.035 PMID: 21497958
PubChem CID19039521 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)C(C)CC(O)C(N)CC(CNC(=O)c1cccc(OCCCOC)c1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053300/BDB053300.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053300/BDB053300.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053300/BDB053300.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053300/BDB053300.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053300/BDB053300.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50345193 IC50 0.9 nM Very high DOI: 10.1016/j.ejmech.2011.03.035
PMID: 21497958 		1