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BDBM50380980

E3L054528
Internal ID: BDB054528
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054528/BDB054528.sdf
Basic Properties
Compound ID
E3L054528
Internal ID
BDB054528
Molecular formula
C26H29F2N3O4
Molecular weight
485.531000
Exact mass
485.212613
XLogP
3.3164
TPSA
107.6200
HBA / HBD
6 / 4
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 4.30000000 nM
2 activity record(s) imported
InChIKey
QUOFNJSDYRDJLR-WSXYJJAVSA-N
SMILES
CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1C(C)O
Aliases
BDBM50380980 (preferred) N-[2-[2-[3-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-4-(1-hydroxyethyl)-1,2-oxazol-5-yl]phenyl]ethyl]acetamide (source_name) BDBM50380980 (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:BDBM50380980 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50380980 Open - 10.1016/j.bmcl.2012.03.014 PMID: 22450130
PubChem CID58083331 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1C(C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054528/BDB054528.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054528/BDB054528.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054528/BDB054528.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054528/BDB054528.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054528/BDB054528.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50380980 IC50 4.3 nM Very high DOI: 10.1016/j.bmcl.2012.03.014
PMID: 22450130 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50380980 IC50 4.5 nM Very high DOI: 10.1016/j.bmcl.2012.03.014
PMID: 22450130 		1