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H2N-Abu-Pro-Phe-Abu-Sta-Leu-PheOMe

E3L044159
Internal ID: BDB044159
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044159/BDB044159.sdf
Basic Properties
Compound ID
E3L044159
Internal ID
BDB044159
Molecular formula
C46H69N7O9
Molecular weight
864.098000
Exact mass
863.515677
XLogP
2.0535
TPSA
238.3600
HBA / HBD
10 / 7
Rotatable bonds
26
Heavy atoms / rings
62 / 3
Activity summary
Ki unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
MIDSCNPYWQVXPP-XMZLAPHDSA-N
SMILES
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCN
Aliases
BDBM50022520 (preferred) H2N-Abu-Pro-Phe-Abu-Sta-Leu-PheOMe (source_name) BDBM50022520 (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:BDBM50022520 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022520 Open - 10.1021/jm00398a022 PMID: 3126296
PubChem CID118718354 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCN keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044159/BDB044159.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044159/BDB044159.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044159/BDB044159.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044159/BDB044159.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044159/BDB044159.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022520 Ki 9 nM Very high DOI: 10.1021/jm00398a022
PMID: 3126296 		1