< Back to small molecule database

BDBM50333946

E3L052949
Internal ID: BDB052949
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052949/BDB052949.sdf
Basic Properties
Compound ID
E3L052949
Internal ID
BDB052949
Molecular formula
C37H48N4O7S
Molecular weight
692.879000
Exact mass
692.324371
XLogP
4.0258
TPSA
154.1400
HBA / HBD
7 / 4
Rotatable bonds
10
Heavy atoms / rings
49 / 4
Activity summary
Ki unknown 34.00000000 nM
2 activity record(s) imported
InChIKey
NUOROLSRIMMSEX-WUPFMNCUSA-N
SMILES
CC(C)CNC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C
Aliases
BDBM50333946 (preferred) BDBM50333946 (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:BDBM50333946 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50333946 Open - 10.1016/j.bmcl.2010.10.140 PMID: 21112780
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CNC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052949/BDB052949.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052949/BDB052949.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052949/BDB052949.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052949/BDB052949.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052949/BDB052949.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50333946 Ki 34 nM High DOI: 10.1016/j.bmcl.2010.10.140
PMID: 21112780 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50333946 Ki 56 nM High DOI: 10.1016/j.bmcl.2010.10.140
PMID: 21112780 		1