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BDBM50045689

E3L044865
Internal ID: BDB044865
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044865/BDB044865.sdf
Basic Properties
Compound ID
E3L044865
Internal ID
BDB044865
Molecular formula
C40H57N7O6
Molecular weight
731.939000
Exact mass
731.437033
XLogP
2.8954
TPSA
204.5800
HBA / HBD
9 / 7
Rotatable bonds
18
Heavy atoms / rings
53 / 5
Activity summary
IC50 unknown 4.20000000 nM
2 activity record(s) imported
InChIKey
UWRJTWQMYYXAMK-QPUIUCOSSA-N
SMILES
COc1ccc(C[C@H](NC(=O)[C@H]2CC[C@@H](N)CC2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)cc1
Aliases
BDBM50045689 (preferred) BDBM50045689 (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:BDBM50045689 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50045689 Open - 10.1021/jm00071a009 PMID: 8410992
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C[C@H](NC(=O)[C@H]2CC[C@@H](N)CC2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044865/BDB044865.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044865/BDB044865.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044865/BDB044865.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044865/BDB044865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044865/BDB044865.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50045689 IC50 4.2 nM Very high DOI: 10.1021/jm00071a009
PMID: 8410992 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50045689 IC50 5.3 nM Very high DOI: 10.1021/jm00071a009
PMID: 8410992 		1