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BDBM50065389

E3L045202
Internal ID: BDB045202
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045202/BDB045202.sdf
Basic Properties
Compound ID
E3L045202
Internal ID
BDB045202
Molecular formula
C28H26N4O2S
Molecular weight
482.609000
Exact mass
482.177647
XLogP
5.0034
TPSA
85.2900
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 82.00000000 nM
1 activity record(s) imported
InChIKey
CMYLUCRICUHSQW-NDEPHWFRSA-N
SMILES
C[C@@]1(c2ccc3sccc3c2)CC(=O)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(=N)N1
Aliases
BDBM50065389 (preferred) 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide (source_name) BDBM50065389 (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:BDBM50065389 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065389 Open - 10.1016/j.bmcl.2015.02.003 PMID: 25728416
PubChem CID70132509 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@]1(c2ccc3sccc3c2)CC(=O)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(=N)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045202/BDB045202.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045202/BDB045202.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045202/BDB045202.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045202/BDB045202.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045202/BDB045202.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065389 Ki 82 nM High DOI: 10.1016/j.bmcl.2015.02.003
PMID: 25728416 		1