< Back to small molecule database

BDBM50333943

E3L052946
Internal ID: BDB052946
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052946/BDB052946.sdf
Basic Properties
Compound ID
E3L052946
Internal ID
BDB052946
Molecular formula
C46H59N5O8S
Molecular weight
842.072000
Exact mass
841.408435
XLogP
5.3690
TPSA
183.2400
HBA / HBD
8 / 5
Rotatable bonds
21
Heavy atoms / rings
60 / 4
Activity summary
Ki unknown 21.00000000 nM
2 activity record(s) imported
InChIKey
HEMFWPJCESMEDL-QBPLJRLLSA-N
SMILES
CC(C)[C@H](C[C@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
Aliases
BDBM50333943 (preferred) BDBM50333943 (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:BDBM50333943 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50333943 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)[C@H](C[C@H](O)[C@H](COCc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052946/BDB052946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052946/BDB052946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052946/BDB052946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052946/BDB052946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052946/BDB052946.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50333943 IC50 38 nM High DOI: 10.1016/j.bmcl.2010.10.140
PMID: 21112780 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50333943 Ki 21 nM High DOI: 10.1016/j.bmcl.2010.10.140
PMID: 21112780 		1