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BDBM18334

E3L000411
Internal ID: BDB000411
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000411/BDB000411.sdf
Basic Properties
Compound ID
E3L000411
Internal ID
BDB000411
Molecular formula
C29H51N3O6
Molecular weight
537.742000
Exact mass
537.377786
XLogP
2.9034
TPSA
146.1300
HBA / HBD
7 / 4
Rotatable bonds
19
Heavy atoms / rings
38 / 1
Activity summary
IC50 unknown 0.90000000 nM
1 activity record(s) imported
InChIKey
NDMWBTBSSUVBCZ-JFOHGXHASA-N
SMILES
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC[C@@H](C)C(N)=O)C(C)C)C(C)C)ccc1OC
Aliases
BDBM18334 (preferred) (2S,4S,5S,7S)-5-amino-N-[(2R)-2-carbamoyl-2-methylethyl]-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide (source_name) BDBM18334 (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:BDBM18334 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18334 Open - 10.1021/jm070316i PMID: 17824680
PubChem CID23626583 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC[C@@H](C)C(N)=O)C(C)C)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000411/BDB000411.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000411/BDB000411.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000411/BDB000411.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000411/BDB000411.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000411/BDB000411.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18334 IC50 0.9 nM Very high DOI: 10.1021/jm070316i
PMID: 17824680 		1