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BDBM50022380

E3L044144
Internal ID: BDB044144
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044144/BDB044144.sdf
Basic Properties
Compound ID
E3L044144
Internal ID
BDB044144
Molecular formula
C41H62N4O9S
Molecular weight
787.033000
Exact mass
786.423751
XLogP
5.3432
TPSA
189.2300
HBA / HBD
9 / 5
Rotatable bonds
20
Heavy atoms / rings
55 / 3
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
MZSQCRTWGPGKSZ-ZYADHFCISA-N
SMILES
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50022380 (preferred) BDBM50022380 (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:BDBM50022380 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022380 Open - 10.1021/jm00394a035 PMID: 3118024
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)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/BDB044144/BDB044144.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044144/BDB044144.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044144/BDB044144.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044144/BDB044144.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044144/BDB044144.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022380 IC50 100 nM High DOI: 10.1021/jm00394a035
PMID: 3118024 		1