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BDBM50012940

E3L043770
Internal ID: BDB043770
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043770/BDB043770.sdf
Basic Properties
Compound ID
E3L043770
Internal ID
BDB043770
Molecular formula
C36H54N6O3
Molecular weight
618.867000
Exact mass
618.425740
XLogP
5.9270
TPSA
121.5100
HBA / HBD
6 / 3
Rotatable bonds
16
Heavy atoms / rings
45 / 4
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
OWVGVLMQBILCMY-UHFFFAOYSA-N
SMILES
CCCCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)Cc1nnc2c(CC(C)C)nc(-c3ccccc3)cn12)C(C)C
Aliases
BDBM50012940 (preferred) N-butyl-6-cyclohexyl-4-hydroxy-5-[[2-[8-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]acetyl]amino]-2-propan-2-ylhexanamide (source_name) BDBM50012940 (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:BDBM50012940 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012940 Open - 10.1021/jm00171a006 PMID: 2118184
PubChem CID14787980 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)Cc1nnc2c(CC(C)C)nc(-c3ccccc3)cn12)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043770/BDB043770.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043770/BDB043770.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043770/BDB043770.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043770/BDB043770.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043770/BDB043770.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012940 IC50 30 nM High DOI: 10.1021/jm00171a006
PMID: 2118184 		1