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BDBM50045691

E3L044867
Internal ID: BDB044867
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044867/BDB044867.sdf
Basic Properties
Compound ID
E3L044867
Internal ID
BDB044867
Molecular formula
C42H60N8O8
Molecular weight
804.990000
Exact mass
804.453411
XLogP
2.7055
TPSA
202.5500
HBA / HBD
10 / 5
Rotatable bonds
19
Heavy atoms / rings
58 / 5
Activity summary
IC50 unknown 0.16000000 nM
2 activity record(s) imported
InChIKey
IYZGPHKBRHGQNR-OWIVKRMQSA-N
SMILES
CN(CCN(C)C(=O)N1CCOCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1
Aliases
BDBM50045691 (preferred) BDBM50045691 (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:BDBM50045691 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50045691 Open - 10.1021/jm00071a009 PMID: 8410992
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCN(C)C(=O)N1CCOCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044867/BDB044867.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044867/BDB044867.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044867/BDB044867.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044867/BDB044867.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044867/BDB044867.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50045691 IC50 0.16 nM Very high DOI: 10.1021/jm00071a009
PMID: 8410992 		2 source records