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BDBM17942

E3L000249
Internal ID: BDB000249
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000249/BDB000249.sdf
Basic Properties
Compound ID
E3L000249
Internal ID
BDB000249
Molecular formula
C25H41N3O3
Molecular weight
431.621000
Exact mass
431.314792
XLogP
3.4029
TPSA
95.6600
HBA / HBD
4 / 3
Rotatable bonds
11
Heavy atoms / rings
31 / 2
Activity summary
IC50 unknown 52.00000000 nM
1 activity record(s) imported
InChIKey
BVJOWZFWZASPEA-CBQOVEMMSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1CCCc2ccccc21
Aliases
BDBM17942 (preferred) (2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxo-9-(1,2,3,4-tetrahydroquinolin-1-yl)nonanamide (source_name) BDBM17942 (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:BDBM17942 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17942 Open - 10.1016/S1074-5521(00)00134-4 PMID: 10903938
PubChem CID23647855 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)CC(C)(C)CC(=O)N1CCCc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000249/BDB000249.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000249/BDB000249.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000249/BDB000249.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000249/BDB000249.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000249/BDB000249.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM17942 IC50 52 nM High DOI: 10.1016/S1074-5521(00)00134-4
PMID: 10903938 		1