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BDBM50006428

E3L043416
Internal ID: BDB043416
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043416/BDB043416.sdf
Basic Properties
Compound ID
E3L043416
Internal ID
BDB043416
Molecular formula
C39H59N11O7S
Molecular weight
826.038000
Exact mass
825.431964
XLogP
1.6163
TPSA
230.6100
HBA / HBD
13 / 6
Rotatable bonds
20
Heavy atoms / rings
58 / 5
Activity summary
IC50 unknown 314.00000000 nM
1 activity record(s) imported
InChIKey
YFWKTARZGADHHD-YRCZKMHPSA-N
SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CC(=O)NCCN1CCOCC1
Aliases
BDBM50006428 (preferred) BDBM50006428 (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:BDBM50006428 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006428 Open - 10.1021/jm00089a023 PMID: 1597860
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CC(=O)NCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043416/BDB043416.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043416/BDB043416.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043416/BDB043416.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043416/BDB043416.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043416/BDB043416.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006428 IC50 314 nM Moderate DOI: 10.1021/jm00089a023
PMID: 1597860 		1