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Boc-Pro-Phe-NMe-His-Leu-OHCH2-Val-Ile-Amp

E3L044149
Internal ID: BDB044149
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044149/BDB044149.sdf
Basic Properties
Compound ID
E3L044149
Internal ID
BDB044149
Molecular formula
C50H75N9O8
Molecular weight
930.205000
Exact mass
929.573860
XLogP
4.7026
TPSA
228.0500
HBA / HBD
10 / 6
Rotatable bonds
23
Heavy atoms / rings
67 / 4
Activity summary
IC50 unknown 2.60000000 nM
1 activity record(s) imported
InChIKey
SASWSEQJAITMKS-XSBZJUPLSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)C(CC(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
Aliases
BDBM50022508 (preferred) Boc-Pro-Phe-NMe-His-Leu-OHCH2-Val-Ile-Amp (source_name) BDBM50022508 (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:BDBM50022508 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022508 Open - 10.1021/jm00398a022 PMID: 3126296
PubChem CID44387610 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)C(CC(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044149/BDB044149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044149/BDB044149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044149/BDB044149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044149/BDB044149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044149/BDB044149.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022508 IC50 2.6 nM Very high DOI: 10.1021/jm00398a022
PMID: 3126296 		1