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BDBM50305453

E3L051576
Internal ID: BDB051576
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051576/BDB051576.sdf
Basic Properties
Compound ID
E3L051576
Internal ID
BDB051576
Molecular formula
C27H43FN4O4
Molecular weight
506.663000
Exact mass
506.326834
XLogP
4.2194
TPSA
91.9300
HBA / HBD
5 / 3
Rotatable bonds
11
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 0.59000000 nM
2 activity record(s) imported
InChIKey
XAAODCDZXIITSC-VJTSUQJLSA-N
SMILES
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(F)c2)C1
Aliases
BDBM50305453 (preferred) methyl 2-((R)-((R)-1-((S)-1-cyclohexyl-3-(methylamino)propan-2-ylcarbamoyl)piperidin-3-yl)(3-fluorophenyl)methoxy)ethylcarbamate (source_name) BDBM50305453 (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:BDBM50305453 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50305453 Open - 10.1016/j.bmcl.2009.11.066 PMID: 19959358
PubChem CID16717995 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)c2cccc(F)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051576/BDB051576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051576/BDB051576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051576/BDB051576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051576/BDB051576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051576/BDB051576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50305453 IC50 0.59 nM Very high DOI: 10.1016/j.bmcl.2009.11.066
PMID: 19959358 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50305453 IC50 1.8 nM Very high DOI: 10.1016/j.bmcl.2009.11.066
PMID: 19959358 		1