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BDBM50130628

E3L046305
Internal ID: BDB046305
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB046305/BDB046305.sdf
Basic Properties
Compound ID
E3L046305
Internal ID
BDB046305
Molecular formula
C36H56F2N2O5
Molecular weight
634.849000
Exact mass
634.415729
XLogP
6.3291
TPSA
103.0400
HBA / HBD
6 / 3
Rotatable bonds
20
Heavy atoms / rings
45 / 2
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
BPWLWPMMULJGMY-VRDMDDAYSA-N
SMILES
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2cc(F)ccc2F)C(C)C)C(C)C)ccc1OC
Aliases
BDBM50130628 (preferred) (2S,4S,5S,7S)-5-amino-N-[3-(2,5-difluorophenyl)-2,2-dimethylpropyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (source_name) BDBM50130628 (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:BDBM50130628 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130628 Open - 10.1016/j.ejmech.2015.08.060 PMID: 26363506
PubChem CID122194996 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)Cc2cc(F)ccc2F)C(C)C)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046305/BDB046305.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046305/BDB046305.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046305/BDB046305.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046305/BDB046305.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046305/BDB046305.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50130628 IC50 12 nM High DOI: 10.1016/j.ejmech.2015.08.060
PMID: 26363506 		1