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BDBM50012927

E3L043758
Internal ID: BDB043758
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043758/BDB043758.sdf
Basic Properties
Compound ID
E3L043758
Internal ID
BDB043758
Molecular formula
C31H43N5O2
Molecular weight
517.718000
Exact mass
517.341676
XLogP
5.6827
TPSA
92.4100
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 1920.00000000 nM
1 activity record(s) imported
InChIKey
QLTWQIALNCTIMZ-PKMDPOOCSA-N
SMILES
CCCc1nc(-c2ccccc2)cn2c(CC(=O)N[C@@H](CC3CCCCC3)C(O)C3CCCCC3)nnc12
Aliases
BDBM50012927 (preferred) N-(2-Cyclohexyl-1-cyclohexylmethyl-2-hydroxy-ethyl)-2-(6-phenyl-8-propyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-acetamide (source_name) BDBM50012927 (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:BDBM50012927 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012927 Open - 10.1021/jm00171a005 PMID: 2118183
PubChem CID44314903 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc(-c2ccccc2)cn2c(CC(=O)N[C@@H](CC3CCCCC3)C(O)C3CCCCC3)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043758/BDB043758.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043758/BDB043758.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043758/BDB043758.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043758/BDB043758.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043758/BDB043758.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012927 IC50 1920 nM Low DOI: 10.1021/jm00171a005
PMID: 2118183 		1