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BDBM17947

E3L000254
Internal ID: BDB000254
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000254/BDB000254.sdf
Basic Properties
Compound ID
E3L000254
Internal ID
BDB000254
Molecular formula
C25H43N3O5
Molecular weight
465.635000
Exact mass
465.320271
XLogP
2.4886
TPSA
122.9100
HBA / HBD
6 / 4
Rotatable bonds
17
Heavy atoms / rings
33 / 1
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
HCEVFKSMFFEYMG-WKDRNLAYSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](C)CNC(=O)c1ccccc1OCCCOC
Aliases
BDBM17947 (preferred) N-[(2r,4s,5s,7r)-4-Amino-8-(Butylamino)-5-Hydroxy-2,7-Dimethyl-8-Oxooctyl]-2-(3-Methoxypropoxy)benzamide (source_name) BDBM17947 (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:BDBM17947 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17947 Open - 10.1016/S1074-5521(00)00134-4 PMID: 10903938
PubChem CID10004699 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](C)CNC(=O)c1ccccc1OCCCOC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000254/BDB000254.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000254/BDB000254.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000254/BDB000254.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000254/BDB000254.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000254/BDB000254.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM17947 IC50 22 nM High DOI: 10.1016/S1074-5521(00)00134-4
PMID: 10903938 		1