< Back to small molecule database

BDBM50012941

E3L043771
Internal ID: BDB043771
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043771/BDB043771.sdf
Basic Properties
Compound ID
E3L043771
Internal ID
BDB043771
Molecular formula
C34H51N7O3
Molecular weight
605.828000
Exact mass
605.405338
XLogP
5.0760
TPSA
134.4000
HBA / HBD
7 / 3
Rotatable bonds
16
Heavy atoms / rings
44 / 4
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
XCHUDICJLCLMFI-SNKUFMAISA-N
SMILES
CCCCNC(=O)[C@@H](CC(O)C(CC1CCCCC1)NC(=O)Cc1nnc2c(CCC)nc(-c3cccnc3)cn12)C(C)C
Aliases
BDBM50012941 (preferred) (2S)-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetyl]amino]hexanamide (source_name) BDBM50012941 (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:BDBM50012941 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012941 Open - 10.1021/jm00171a006 PMID: 2118184
PubChem CID44315276 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@@H](CC(O)C(CC1CCCCC1)NC(=O)Cc1nnc2c(CCC)nc(-c3cccnc3)cn12)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043771/BDB043771.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043771/BDB043771.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043771/BDB043771.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043771/BDB043771.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043771/BDB043771.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012941 IC50 26 nM High DOI: 10.1021/jm00171a006
PMID: 2118184 		1