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Ibu-His-Pro-Phe-Ala-Sta-Leu-PheNH2

E3L044153
Internal ID: BDB044153
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044153/BDB044153.sdf
Basic Properties
Compound ID
E3L044153
Internal ID
BDB044153
Molecular formula
C50H72N10O9
Molecular weight
957.187000
Exact mass
956.548374
XLogP
1.3418
TPSA
286.9100
HBA / HBD
10 / 9
Rotatable bonds
26
Heavy atoms / rings
69 / 4
Activity summary
Ki unknown 99.00000000 nM
1 activity record(s) imported
InChIKey
AXPZKKXXAVKYMP-BMALBKBCSA-N
SMILES
CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Aliases
BDBM50022512 (preferred) Ibu-His-Pro-Phe-Ala-Sta-Leu-PheNH2 (source_name) BDBM50022512 (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:BDBM50022512 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022512 Open - 10.1021/jm00398a022 PMID: 3126296
PubChem CID118718353 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044153/BDB044153.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044153/BDB044153.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044153/BDB044153.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044153/BDB044153.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044153/BDB044153.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022512 Ki 99 nM High DOI: 10.1021/jm00398a022
PMID: 3126296 		1