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BDBM17948

E3L000255
Internal ID: BDB000255
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000255/BDB000255.sdf
Basic Properties
Compound ID
E3L000255
Internal ID
BDB000255
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
JYPXLSXKONMTFW-HTDNTCHWSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OCCCOC)C(C)C
Aliases
BDBM17948 (preferred) N-[(2s,4s,5s,7r)-4-Amino-8-(Butylamino)-5-Hydroxy-7-Methyl-2-(1-Methylethyl)-8-Oxooctyl]-2-(3-Methoxypropoxy)benzamide (source_name) BDBM17948 (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:BDBM17948 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17948 Open - 10.1016/S1074-5521(00)00134-4 PMID: 10903938
PubChem CID9805752 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OCCCOC)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000255/BDB000255.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000255/BDB000255.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000255/BDB000255.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000255/BDB000255.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000255/BDB000255.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM17948 IC50 0.9 nM Very high DOI: 10.1016/S1074-5521(00)00134-4
PMID: 10903938 		1