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BDBM50002992

E3L043163
Internal ID: BDB043163
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043163/BDB043163.sdf
Basic Properties
Compound ID
E3L043163
Internal ID
BDB043163
Molecular formula
C31H47N7O5S2
Molecular weight
661.895000
Exact mass
661.308010
XLogP
2.7317
TPSA
175.5600
HBA / HBD
10 / 5
Rotatable bonds
15
Heavy atoms / rings
45 / 4
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
PDNQJHCIOPMOOL-FWEHEUNISA-N
SMILES
CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnc[nH]1
Aliases
BDBM50002992 (preferred) BDBM50002992 (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:BDBM50002992 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50002992 Open - 10.1021/jm00097a010 PMID: 1404233
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnc[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043163/BDB043163.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043163/BDB043163.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043163/BDB043163.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043163/BDB043163.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043163/BDB043163.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50002992 IC50 16 nM High DOI: 10.1021/jm00097a010
PMID: 1404233 		1