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H-DL-Iva-Val-Val-Sta(3xi,4xi)-Ala-Sta(3xi,4xi)-OH

E3L044269
Internal ID: BDB044269
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044269/BDB044269.sdf
Basic Properties
Compound ID
E3L044269
Internal ID
BDB044269
Molecular formula
C34H64N6O9
Molecular weight
700.919000
Exact mass
700.473478
XLogP
0.5485
TPSA
249.2800
HBA / HBD
9 / 9
Rotatable bonds
22
Heavy atoms / rings
49 / 0
Activity summary
IC50 unknown 4600.00000000 nM
1 activity record(s) imported
InChIKey
OQUMTPGNPJBXDI-SKVWWOFPSA-N
SMILES
CCC(C)(N)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C)C(C)C
Aliases
BDBM50022866 (preferred) H-DL-Iva-Val-Val-Sta(3xi,4xi)-Ala-Sta(3xi,4xi)-OH (source_name) BDBM50022866 (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:BDBM50022866 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022866 Open - 10.1021/jm00397a003 PMID: 3276890
PubChem CID44331168 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)(N)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044269/BDB044269.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044269/BDB044269.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044269/BDB044269.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044269/BDB044269.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044269/BDB044269.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022866 IC50 4600 nM Low DOI: 10.1021/jm00397a003
PMID: 3276890 		1