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BDBM50212178

E3L048582
Internal ID: BDB048582
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048582/BDB048582.sdf
Basic Properties
Compound ID
E3L048582
Internal ID
BDB048582
Molecular formula
C31H39N3O4S
Molecular weight
549.737000
Exact mass
549.266128
XLogP
4.7566
TPSA
101.7300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 144000.00000000 nM
1 activity record(s) imported
InChIKey
PHHMGOKZHVGWDE-BVRKHOPBSA-N
SMILES
CCCN(c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)COC2)S(C)(=O)=O
Aliases
BDBM50212178 (preferred) N-[(5R,14R)-5-amino-5-methyl-16-oxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(21),7,9,11(22),17,19-hexaen-19-yl]-N-propylmethanesulfonamide (source_name) BDBM50212178 (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:BDBM50212178 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50212178 Open - 10.1016/j.bmcl.2007.04.072 PMID: 17482814
PubChem CID44441701 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)COC2)S(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048582/BDB048582.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048582/BDB048582.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048582/BDB048582.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048582/BDB048582.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048582/BDB048582.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50212178 IC50 144000 nM Low DOI: 10.1016/j.bmcl.2007.04.072
PMID: 17482814 		1