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BDBM347296

E3L015821
Internal ID: BDB015821
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB015821/BDB015821.sdf
Basic Properties
Compound ID
E3L015821
Internal ID
BDB015821
Molecular formula
C34H43N3O5
Molecular weight
573.734000
Exact mass
573.320271
XLogP
3.6060
TPSA
116.7600
HBA / HBD
5 / 4
Rotatable bonds
16
Heavy atoms / rings
42 / 3
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
SSVHKSJVFDLEGD-NGCAANIMSA-N
SMILES
COc1cccc(CC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CCC(=O)NCCc2ccccc2)C(C)C)c1
Aliases
BDBM347296 (preferred) (4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-6-phenyl-N-(2-phenylethyl)hexanamide (source_name) BDBM347296 (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:BDBM347296 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347296 Open - 10.7270/Q2HD7XR3
PubChem CID86582645 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CCC(=O)NCCc2ccccc2)C(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015821/BDB015821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015821/BDB015821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015821/BDB015821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015821/BDB015821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015821/BDB015821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM347296 IC50 >30000 nM Low DOI: 10.7270/Q2HD7XR3 1