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BDBM50006436

E3L043424
Internal ID: BDB043424
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043424/BDB043424.sdf
Basic Properties
Compound ID
E3L043424
Internal ID
BDB043424
Molecular formula
C33H48N8O5S
Molecular weight
668.865000
Exact mass
668.346838
XLogP
3.3099
TPSA
176.1500
HBA / HBD
9 / 5
Rotatable bonds
15
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 81.00000000 nM
1 activity record(s) imported
InChIKey
URFMEBBTUNNWQS-LJWNLINESA-N
SMILES
Cn1cnnc1SC[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
BDBM50006436 (preferred) BDBM50006436 (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:BDBM50006436 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006436 Open - 10.1021/jm00089a023 PMID: 1597860
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1SC[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/BDB043424/BDB043424.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043424/BDB043424.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043424/BDB043424.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043424/BDB043424.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043424/BDB043424.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006436 IC50 81 nM High DOI: 10.1021/jm00089a023
PMID: 1597860 		1