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BDBM50212180

E3L048583
Internal ID: BDB048583
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048583/BDB048583.sdf
Basic Properties
Compound ID
E3L048583
Internal ID
BDB048583
Molecular formula
C31H37N3O5S
Molecular weight
563.720000
Exact mass
563.245392
XLogP
4.2832
TPSA
118.8000
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 169000.00000000 nM
1 activity record(s) imported
InChIKey
LLXSJJHSWWXYCR-GRKNLSHJSA-N
SMILES
CCCN(c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O
Aliases
BDBM50212180 (preferred) N-[(5R,14R)-5-amino-5-methyl-4,16-dioxo-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) BDBM50212180 (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:BDBM50212180 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50212180 Open - 10.1016/j.bmcl.2007.04.072 PMID: 17482814
PubChem CID44441703 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)C(=O)OC2)S(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048583/BDB048583.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048583/BDB048583.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048583/BDB048583.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048583/BDB048583.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048583/BDB048583.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50212180 IC50 169000 nM Low DOI: 10.1016/j.bmcl.2007.04.072
PMID: 17482814 		1