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BDBM50355516

E3L053840
Internal ID: BDB053840
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053840/BDB053840.sdf
Basic Properties
Compound ID
E3L053840
Internal ID
BDB053840
Molecular formula
C32H30F5N3O3
Molecular weight
599.600000
Exact mass
599.220733
XLogP
5.6966
TPSA
66.7300
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 0.66000000 nM
2 activity record(s) imported
InChIKey
XHUFNAKJPMHBAE-QNLPTKCRSA-N
SMILES
O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccc(OC(F)F)cc2)c2cccc(F)c12)C1CC1
Aliases
BDBM50355516 (preferred) (3S,4R)-N-cyclopropyl-N-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-fluoroindol-3-yl]methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide (source_name) BDBM50355516 (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:BDBM50355516 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50355516 Open - 10.1016/j.bmcl.2011.05.014 PMID: 21641209
PubChem CID57393728 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccc(OC(F)F)cc2)c2cccc(F)c12)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053840/BDB053840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053840/BDB053840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053840/BDB053840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053840/BDB053840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053840/BDB053840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355516 IC50 130 nM Moderate DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355516 IC50 0.66 nM Very high DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1