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Ac-Ftr-Pro-Phe-His-Sta-Val-NH2

E3L044248
Internal ID: BDB044248
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044248/BDB044248.sdf
Basic Properties
Compound ID
E3L044248
Internal ID
BDB044248
Molecular formula
C47H62N10O9
Molecular weight
911.074000
Exact mass
910.470124
XLogP
0.8039
TPSA
279.8100
HBA / HBD
10 / 8
Rotatable bonds
23
Heavy atoms / rings
66 / 5
Activity summary
IC50 unknown 0.53000000 nM
1 activity record(s) imported
InChIKey
GXUIHUMZWSTGCD-UOMGRKEQSA-N
SMILES
CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@H](C(N)=O)C(C)C
Aliases
BDBM50022845 (preferred) Ac-Ftr-Pro-Phe-His-Sta-Val-NH2 (source_name) BDBM50022845 (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:BDBM50022845 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022845 Open - 10.1021/jm00396a006 PMID: 3275777
PubChem CID44332797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@H](C(N)=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044248/BDB044248.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044248/BDB044248.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044248/BDB044248.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044248/BDB044248.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044248/BDB044248.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022845 IC50 0.53 nM Very high DOI: 10.1021/jm00396a006
PMID: 3275777 		1