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Boc-Phe-Ala-Abu(cHex)-al

E3L044276
Internal ID: BDB044276
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044276/BDB044276.sdf
Basic Properties
Compound ID
E3L044276
Internal ID
BDB044276
Molecular formula
C27H41N3O5
Molecular weight
487.641000
Exact mass
487.304621
XLogP
3.6713
TPSA
113.6000
HBA / HBD
5 / 3
Rotatable bonds
11
Heavy atoms / rings
35 / 2
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
XBNANUWIOWBWKV-VJBMBRPKSA-N
SMILES
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CCC1CCCCC1
Aliases
BDBM50022875 (preferred) Boc-Phe-Ala-Abu(cHex)-al (source_name) BDBM50022875 (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:BDBM50022875 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022875 Open - 10.1021/jm00398a008 PMID: 3279206
PubChem CID15601558 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CCC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044276/BDB044276.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044276/BDB044276.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044276/BDB044276.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044276/BDB044276.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044276/BDB044276.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022875 IC50 55000 nM Low DOI: 10.1021/jm00398a008
PMID: 3279206 		1