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BDBM50355509

E3L053833
Internal ID: BDB053833
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053833/BDB053833.sdf
Basic Properties
Compound ID
E3L053833
Internal ID
BDB053833
Molecular formula
C28H28F3N5O3
Molecular weight
539.558000
Exact mass
539.214424
XLogP
3.7866
TPSA
96.4200
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 0.03000000 nM
2 activity record(s) imported
InChIKey
UJRWZLOYJFZKKG-NGOKVRLYSA-N
SMILES
Cc1noc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)n1
Aliases
BDBM50355509 (preferred) (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (source_name) BDBM50355509 (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:BDBM50355509 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50355509 Open - 10.1016/j.bmcl.2011.05.014 PMID: 21641209
PubChem CID53307877 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053833/BDB053833.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053833/BDB053833.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053833/BDB053833.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053833/BDB053833.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053833/BDB053833.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355509 IC50 0.03 nM Very high DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355509 IC50 0.42 nM Very high DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1