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BDBM50130559

E3L046271
Internal ID: BDB046271
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB046271/BDB046271.sdf
Basic Properties
Compound ID
E3L046271
Internal ID
BDB046271
Molecular formula
C35H57N3O5
Molecular weight
599.857000
Exact mass
599.429822
XLogP
5.4459
TPSA
115.9300
HBA / HBD
7 / 3
Rotatable bonds
20
Heavy atoms / rings
43 / 2
Activity summary
IC50 unknown 2.20000000 nM
1 activity record(s) imported
InChIKey
ZWKQICRKKNWYIZ-ORYMTKCHSA-N
SMILES
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2cccnc2)C(C)C)C(C)C)ccc1OC
Aliases
BDBM50130559 (preferred) (2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-3-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (source_name) BDBM50130559 (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:BDBM50130559 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130559 Open - 10.1016/j.ejmech.2015.08.060 PMID: 26363506
PubChem CID86291950 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)NCC(C)(C)Cc2cccnc2)C(C)C)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046271/BDB046271.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046271/BDB046271.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046271/BDB046271.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046271/BDB046271.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046271/BDB046271.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50130559 IC50 2.2 nM Very high DOI: 10.1016/j.ejmech.2015.08.060
PMID: 26363506 		1