< Back to small molecule database

BDBM50016002

E3L043880
Internal ID: BDB043880
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043880/BDB043880.sdf
Basic Properties
Compound ID
E3L043880
Internal ID
BDB043880
Molecular formula
C39H65N3O6
Molecular weight
671.964000
Exact mass
671.487337
XLogP
6.6045
TPSA
136.9900
HBA / HBD
6 / 5
Rotatable bonds
20
Heavy atoms / rings
48 / 2
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
UBSOIXBGYRXSJF-DMCQDZEQSA-N
SMILES
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(CCCCC)CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
Aliases
BDBM50016002 (preferred) tert-butyl N-[(2S)-5-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylcarbamoyl)hex-5-en-2-yl]carbamoyl]-3-hydroxy-1-phenyldecan-2-yl]carbamate (source_name) BDBM50016002 (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:BDBM50016002 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50016002 Open - 10.1021/jm00163a059 PMID: 2404121
PubChem CID44348347 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(CCCCC)CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043880/BDB043880.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043880/BDB043880.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043880/BDB043880.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043880/BDB043880.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043880/BDB043880.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50016002 IC50 19 nM High DOI: 10.1021/jm00163a059
PMID: 2404121 		1