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BDBM50305449

E3L051572
Internal ID: BDB051572
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051572/BDB051572.sdf
Basic Properties
Compound ID
E3L051572
Internal ID
BDB051572
Molecular formula
C26H44ClN5O4S
Molecular weight
558.189000
Exact mass
557.280254
XLogP
3.0809
TPSA
136.7900
HBA / HBD
5 / 5
Rotatable bonds
12
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 46.00000000 nM
2 activity record(s) imported
InChIKey
LHMKYOPUANARSY-KTIWRFAQSA-N
SMILES
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNS(N)(=O)=O)c2cccc(Cl)c2)C1
Aliases
BDBM50305449 (preferred) (R)-3-((S)-1-(3-chlorophenyl)-1-hydroxy-4-(sulfamoylamino)butyl)-N-((S)-1-cyclohexyl-3-(methylamino)propan-2-yl)piperidine-1-carboxamide (source_name) BDBM50305449 (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:BDBM50305449 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50305449 Open - 10.1016/j.bmcl.2009.11.066 PMID: 19959358
PubChem CID46225012 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)(CCCNS(N)(=O)=O)c2cccc(Cl)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051572/BDB051572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051572/BDB051572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051572/BDB051572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051572/BDB051572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051572/BDB051572.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50305449 IC50 297 nM Moderate DOI: 10.1016/j.bmcl.2009.11.066
PMID: 19959358 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50305449 IC50 46 nM High DOI: 10.1016/j.bmcl.2009.11.066
PMID: 19959358 		1