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BDBM50010907

E3L043665
Internal ID: BDB043665
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043665/BDB043665.sdf
Basic Properties
Compound ID
E3L043665
Internal ID
BDB043665
Molecular formula
C33H44F2N6O3
Molecular weight
610.750000
Exact mass
610.344296
XLogP
5.3542
TPSA
118.3500
HBA / HBD
6 / 2
Rotatable bonds
14
Heavy atoms / rings
44 / 4
Activity summary
IC50 unknown 38.00000000 nM
1 activity record(s) imported
InChIKey
FNDXKBLQHFFHMP-UHFFFAOYSA-N
SMILES
CC(C)CCNC(=O)C(F)(F)C(=O)C(CC1CCCCC1)NC(=O)Cc1nnc2c(CC(C)C)nc(-c3ccccc3)cn12
Aliases
BDBM50010907 (preferred) 5-cyclohexyl-2,2-difluoro-N-(3-methylbutyl)-4-[[2-[8-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]acetyl]amino]-3-oxopentanamide (source_name) BDBM50010907 (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:BDBM50010907 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50010907 Open - 10.1021/jm00105a022 PMID: 1992113
PubChem CID44286934 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCNC(=O)C(F)(F)C(=O)C(CC1CCCCC1)NC(=O)Cc1nnc2c(CC(C)C)nc(-c3ccccc3)cn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043665/BDB043665.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043665/BDB043665.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043665/BDB043665.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043665/BDB043665.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043665/BDB043665.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50010907 IC50 38 nM High DOI: 10.1021/jm00105a022
PMID: 1992113 		1