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BDBM50345192

E3L053299
Internal ID: BDB053299
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053299/BDB053299.sdf
Basic Properties
Compound ID
E3L053299
Internal ID
BDB053299
Molecular formula
C39H61N5O6S
Molecular weight
728.013000
Exact mass
727.434256
XLogP
5.1121
TPSA
167.1900
HBA / HBD
7 / 4
Rotatable bonds
20
Heavy atoms / rings
51 / 3
Activity summary
IC50 unknown 0.70000000 nM
1 activity record(s) imported
InChIKey
AZRPRQTZEDQUGX-UHFFFAOYSA-N
SMILES
CCCCNC(=O)C(CC(=O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
Aliases
BDBM50345192 (preferred) 5-(2-(2-benzyl-3-(tert-butylsulfonyl)propanamido)-3-(1H-imidazol-5-yl)propanamido)-N-butyl-6-cyclohexyl-2-isopropyl-4-oxohexanamide (source_name) BDBM50345192 (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:BDBM50345192 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50345192 Open - 10.1016/j.ejmech.2011.03.035 PMID: 21497958
PubChem CID3505074 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)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053299/BDB053299.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053299/BDB053299.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053299/BDB053299.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053299/BDB053299.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053299/BDB053299.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50345192 IC50 0.7 nM Very high DOI: 10.1016/j.ejmech.2011.03.035
PMID: 21497958 		1