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BDBM50006423

E3L043411
Internal ID: BDB043411
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043411/BDB043411.sdf
Basic Properties
Compound ID
E3L043411
Internal ID
BDB043411
Molecular formula
C37H57N11O6S
Molecular weight
784.001000
Exact mass
783.421400
XLogP
1.8457
TPSA
221.3800
HBA / HBD
12 / 6
Rotatable bonds
20
Heavy atoms / rings
55 / 4
Activity summary
IC50 unknown 1290.00000000 nM
1 activity record(s) imported
InChIKey
NOZQEEVAGHWFNT-ORYMTKCHSA-N
SMILES
CN(C)CCNC(=O)Cn1nnnc1SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50006423 (preferred) BDBM50006423 (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:BDBM50006423 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006423 Open - 10.1021/jm00089a023 PMID: 1597860
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCNC(=O)Cn1nnnc1SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043411/BDB043411.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043411/BDB043411.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043411/BDB043411.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043411/BDB043411.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043411/BDB043411.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006423 IC50 1290 nM Low DOI: 10.1021/jm00089a023
PMID: 1597860 		1