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BDBM50510977

E3L058419
Internal ID: BDB058419
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB058419/BDB058419.sdf
Basic Properties
Compound ID
E3L058419
Internal ID
BDB058419
Molecular formula
C21H17F4N5O2S
Molecular weight
479.459000
Exact mass
479.103909
XLogP
3.3196
TPSA
102.4900
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 214000.00000000 nM
1 activity record(s) imported
InChIKey
NURKHPHCXJUBHN-DLPLYFIVSA-N
SMILES
C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(C(F)F)C[C@@H]34)c2)cn1
Aliases
BDBM50510977 (preferred) BDBM50510977 (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:BDBM50510977 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50510977 Open - 10.1021/acs.jmedchem.9b01034 PMID: 31589043
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(C(F)F)C[C@@H]34)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058419/BDB058419.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058419/BDB058419.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058419/BDB058419.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058419/BDB058419.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058419/BDB058419.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50510977 IC50 214000 nM Low DOI: 10.1021/acs.jmedchem.9b01034
PMID: 31589043 		1