< Back to small molecule database

BDBM50305463

E3L051586
Internal ID: BDB051586
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051586/BDB051586.sdf
Basic Properties
Compound ID
E3L051586
Internal ID
BDB051586
Molecular formula
C27H42ClFN4O4
Molecular weight
541.108000
Exact mass
540.287862
XLogP
4.8728
TPSA
91.9300
HBA / HBD
5 / 3
Rotatable bonds
11
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 0.62000000 nM
2 activity record(s) imported
InChIKey
UJALBVDJQHXXIB-JLRUASKGSA-N
SMILES
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2F)C1
Aliases
BDBM50305463 (preferred) methyl 2-((R)-(5-chloro-2-fluorophenyl)((R)-1-((S)-1-cyclohexyl-3-(methylamino)propan-2-ylcarbamoyl)piperidin-3-yl)methoxy)ethylcarbamate (source_name) BDBM50305463 (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:BDBM50305463 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50305463 Open - 10.1016/j.bmcl.2009.11.066 PMID: 19959358
PubChem CID46224857 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@@H](OCCNC(=O)OC)c2cc(Cl)ccc2F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051586/BDB051586.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051586/BDB051586.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051586/BDB051586.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051586/BDB051586.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051586/BDB051586.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50305463 IC50 0.62 nM Very high DOI: 10.1016/j.bmcl.2009.11.066
PMID: 19959358 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50305463 IC50 2.1 nM Very high DOI: 10.1016/j.bmcl.2009.11.066
PMID: 19959358 		1