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BDBM50023059

E3L044409
Internal ID: BDB044409
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044409/BDB044409.sdf
Basic Properties
Compound ID
E3L044409
Internal ID
BDB044409
Molecular formula
C35H55N5O8S
Molecular weight
705.919000
Exact mass
705.377135
XLogP
3.6110
TPSA
188.8100
HBA / HBD
9 / 5
Rotatable bonds
17
Heavy atoms / rings
49 / 3
Activity summary
IC50 unknown 9.10000000 nM
2 activity record(s) imported
InChIKey
UPZQIWBZGUFDCQ-ORYMTKCHSA-N
SMILES
COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCS(=O)(=O)C(C)C)cc1
Aliases
BDBM50023059 (preferred) BDBM50023059 (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:BDBM50023059 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023059 Open - 10.1021/jm00393a008 PMID: 3309313
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCS(=O)(=O)C(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044409/BDB044409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044409/BDB044409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044409/BDB044409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044409/BDB044409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044409/BDB044409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023059 IC50 41 nM High DOI: 10.1021/jm00393a008
PMID: 3309313 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023059 IC50 9.1 nM Very high DOI: 10.1021/jm00393a008
PMID: 3309313 		1