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BDBM50010406

E3L043631
Internal ID: BDB043631
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043631/BDB043631.sdf
Basic Properties
Compound ID
E3L043631
Internal ID
BDB043631
Molecular formula
C42H68N9O6+
Molecular weight
795.063000
Exact mass
794.528707
XLogP
2.4407
TPSA
217.5300
HBA / HBD
9 / 7
Rotatable bonds
23
Heavy atoms / rings
57 / 3
Activity summary
IC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
KWOAFAXXAHMPCT-KVJDXRNMSA-O
SMILES
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CCC[N+](C)(C)C)C(=O)NCc1cnc(C)nc1N
Aliases
BDBM50010406 (preferred) [4-(trimethylammonio)butyryl]-Phe-beta-Ala-ACHPA-Ile N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]amidechloride:hydrochloride.; hydrochloride (source_name) BDBM50010406 (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:BDBM50010406 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50010406 Open - 10.1021/jm00115a016 PMID: 1956045
PubChem CID15109760 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[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CCC[N+](C)(C)C)C(=O)NCc1cnc(C)nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043631/BDB043631.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043631/BDB043631.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043631/BDB043631.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043631/BDB043631.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043631/BDB043631.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50010406 IC50 8 nM Very high DOI: 10.1021/jm00115a016
PMID: 1956045 		1