< Back to small molecule database

BDBM50305447

E3L051570
Internal ID: BDB051570
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051570/BDB051570.sdf
Basic Properties
Compound ID
E3L051570
Internal ID
BDB051570
Molecular formula
C28H46ClN5O3
Molecular weight
536.161000
Exact mass
535.328918
XLogP
4.2168
TPSA
105.7300
HBA / HBD
4 / 5
Rotatable bonds
11
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 46.00000000 nM
2 activity record(s) imported
InChIKey
KXQVLZNOBJEAOL-FKIGELJASA-N
SMILES
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)NC)c2cccc(Cl)c2)C1
Aliases
BDBM50305447 (preferred) (R)-3-((S)-1-(3-chlorophenyl)-1-hydroxy-4-(3-methylureido)butyl)-N-((S)-1-cyclohexyl-3-(methylamino)propan-2-yl)piperidine-1-carboxamide (source_name) BDBM50305447 (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:BDBM50305447 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50305447 Open - 10.1016/j.bmcl.2009.11.066 PMID: 19959358
PubChem CID46225036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)NC)c2cccc(Cl)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051570/BDB051570.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051570/BDB051570.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051570/BDB051570.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051570/BDB051570.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051570/BDB051570.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50305447 IC50 141 nM Moderate DOI: 10.1016/j.bmcl.2009.11.066
PMID: 19959358 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50305447 IC50 46 nM High DOI: 10.1016/j.bmcl.2009.11.066
PMID: 19959358 		1