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Boc-Phe-Ala-Ala(dicHex)-al

E3L044282
Internal ID: BDB044282
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044282/BDB044282.sdf
Basic Properties
Compound ID
E3L044282
Internal ID
BDB044282
Molecular formula
C32H49N3O5
Molecular weight
555.760000
Exact mass
555.367222
XLogP
5.0876
TPSA
113.6000
HBA / HBD
5 / 3
Rotatable bonds
11
Heavy atoms / rings
40 / 3
Activity summary
IC50 unknown 40000.00000000 nM
1 activity record(s) imported
InChIKey
XTKOQUHOYSCWCV-WDDWZANVSA-N
SMILES
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)C(C1CCCCC1)C1CCCCC1
Aliases
BDBM50022881 (preferred) Boc-Phe-Ala-Ala(dicHex)-al (source_name) BDBM50022881 (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:BDBM50022881 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022881 Open - 10.1021/jm00398a008 PMID: 3279206
PubChem CID44366741 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)C(C1CCCCC1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044282/BDB044282.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044282/BDB044282.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044282/BDB044282.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044282/BDB044282.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044282/BDB044282.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022881 IC50 40000 nM Low DOI: 10.1021/jm00398a008
PMID: 3279206 		1