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BDBM18350

E3L000427
Internal ID: BDB000427
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000427/BDB000427.sdf
Basic Properties
Compound ID
E3L000427
Internal ID
BDB000427
Molecular formula
C31H55N3O5
Molecular weight
549.797000
Exact mass
549.414172
XLogP
3.8473
TPSA
136.9000
HBA / HBD
6 / 4
Rotatable bonds
19
Heavy atoms / rings
39 / 1
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
UQHGXIYMBKTNGA-FWEHEUNISA-N
SMILES
COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
Aliases
BDBM18350 (preferred) (2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(4-methoxybutyl)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide (source_name) BDBM18350 (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:BDBM18350 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18350 Open - 10.1021/jm070316i PMID: 17824680
PubChem CID23625799 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(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/BDB000427/BDB000427.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000427/BDB000427.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000427/BDB000427.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000427/BDB000427.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000427/BDB000427.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18350 IC50 1 nM Very high DOI: 10.1021/jm070316i
PMID: 17824680 		1