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BDBM50305457

E3L051580
Internal ID: BDB051580
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051580/BDB051580.sdf
Basic Properties
Compound ID
E3L051580
Internal ID
BDB051580
Molecular formula
C26H41FN4O4
Molecular weight
492.636000
Exact mass
492.311184
XLogP
3.9587
TPSA
105.9200
HBA / HBD
5 / 3
Rotatable bonds
10
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 0.58000000 nM
2 activity record(s) imported
InChIKey
PZCYFIHOVJAVDW-NHTMILBNSA-N
SMILES
COC(=O)NCCO[C@@H](c1cccc(F)c1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
Aliases
BDBM50305457 (preferred) methyl 2-((R)-((R)-1-((S)-1-amino-3-cyclohexylpropan-2-ylcarbamoyl)piperidin-3-yl)(3-fluorophenyl)methoxy)ethylcarbamate (source_name) BDBM50305457 (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:BDBM50305457 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50305457 Open - 10.1016/j.bmcl.2009.11.066 PMID: 19959358
PubChem CID46224926 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)NCCO[C@@H](c1cccc(F)c1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051580/BDB051580.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051580/BDB051580.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051580/BDB051580.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051580/BDB051580.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051580/BDB051580.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50305457 IC50 3.3 nM Very high DOI: 10.1016/j.bmcl.2009.11.066
PMID: 19959358 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50305457 IC50 0.58 nM Very high DOI: 10.1016/j.bmcl.2009.11.066
PMID: 19959358 		1