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BDBM50014128

E3L043849
Internal ID: BDB043849
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043849/BDB043849.sdf
Basic Properties
Compound ID
E3L043849
Internal ID
BDB043849
Molecular formula
C41H59N7O5
Molecular weight
729.967000
Exact mass
729.457768
XLogP
3.7359
TPSA
178.5200
HBA / HBD
7 / 6
Rotatable bonds
19
Heavy atoms / rings
53 / 4
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
HIUKVVJXHAWULP-JQEUXMSZSA-N
SMILES
CCC(C)CN[C@@H]1CCC(=O)N([C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCC(C)C)C(=O)[C@@H](Cc2ccccc2)NC1=O
Aliases
BDBM50014128 (preferred) BDBM50014128 (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:BDBM50014128 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014128 Open - 10.1021/jm00171a033 PMID: 2202828
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)CN[C@@H]1CCC(=O)N([C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCC(C)C)C(=O)[C@@H](Cc2ccccc2)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043849/BDB043849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043849/BDB043849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043849/BDB043849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043849/BDB043849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043849/BDB043849.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014128 IC50 130 nM Moderate DOI: 10.1021/jm00171a033
PMID: 2202828 		1