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BDBM50042813

E3L044806
Internal ID: BDB044806
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044806/BDB044806.sdf
Basic Properties
Compound ID
E3L044806
Internal ID
BDB044806
Molecular formula
C45H61N5O4S
Molecular weight
768.081000
Exact mass
767.444426
XLogP
6.5876
TPSA
131.5900
HBA / HBD
5 / 6
Rotatable bonds
21
Heavy atoms / rings
55 / 4
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
FSGCSGPTSJSHHI-UHFFFAOYSA-N
SMILES
CCC(C)CNC(=O)CC(O)C(CC(C)C)NC(=O)C(CCCCNC(=S)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
Aliases
BDBM50042813 (preferred) 3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide (source_name) BDBM50042813 (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:BDBM50042813 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50042813 Open - 10.1021/jm00076a008 PMID: 8254610
PubChem CID14861426 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)CNC(=O)CC(O)C(CC(C)C)NC(=O)C(CCCCNC(=S)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044806/BDB044806.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044806/BDB044806.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044806/BDB044806.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044806/BDB044806.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044806/BDB044806.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50042813 IC50 23 nM High DOI: 10.1021/jm00076a008
PMID: 8254610 		1