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BDBM50010901

E3L043659
Internal ID: BDB043659
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043659/BDB043659.sdf
Basic Properties
Compound ID
E3L043659
Internal ID
BDB043659
Molecular formula
C37H46F2N8O3
Molecular weight
688.824000
Exact mass
688.366094
XLogP
5.6820
TPSA
144.1300
HBA / HBD
8 / 2
Rotatable bonds
16
Heavy atoms / rings
50 / 5
Activity summary
IC50 unknown 1.80000000 nM
1 activity record(s) imported
InChIKey
RJBYFTSNSHBCAM-UHFFFAOYSA-N
SMILES
CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(=O)C(F)(F)C(=O)NCCC(C)C)nnc12
Aliases
BDBM50010901 (preferred) 5-cyclohexyl-2,2-difluoro-N-(3-methylbutyl)-3-oxo-4-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]pentanamide (source_name) BDBM50010901 (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:BDBM50010901 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50010901 Open - 10.1021/jm00105a022 PMID: 1992113
PubChem CID44286933 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(=O)C(F)(F)C(=O)NCCC(C)C)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043659/BDB043659.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043659/BDB043659.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043659/BDB043659.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043659/BDB043659.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043659/BDB043659.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50010901 IC50 1.8 nM Very high DOI: 10.1021/jm00105a022
PMID: 1992113 		1