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BDBM50042822

E3L044814
Internal ID: BDB044814
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044814/BDB044814.sdf
Basic Properties
Compound ID
E3L044814
Internal ID
BDB044814
Molecular formula
C42H55N5O5S
Molecular weight
741.999000
Exact mass
741.392391
XLogP
5.4451
TPSA
132.0300
HBA / HBD
6 / 5
Rotatable bonds
19
Heavy atoms / rings
53 / 4
Activity summary
IC50 unknown 10000.00000000 nM
1 activity record(s) imported
InChIKey
LCCDMIBJLDPSSR-UHFFFAOYSA-N
SMILES
CNC(=S)NCCCCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)C(O)CC(=O)N(C)OC
Aliases
BDBM50042822 (preferred) 3-hydroxy-N-methoxy-N,6-dimethyl-4-[[6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]heptanamide (source_name) BDBM50042822 (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:BDBM50042822 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50042822 Open - 10.1021/jm00076a008 PMID: 8254610
PubChem CID14861476 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=S)NCCCCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)C(O)CC(=O)N(C)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044814/BDB044814.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044814/BDB044814.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044814/BDB044814.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044814/BDB044814.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044814/BDB044814.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50042822 IC50 10000 nM Low DOI: 10.1021/jm00076a008
PMID: 8254610 		1