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BDBM50259434

E3L050104
Internal ID: BDB050104
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050104/BDB050104.sdf
Basic Properties
Compound ID
E3L050104
Internal ID
BDB050104
Molecular formula
C38H46N4O6
Molecular weight
654.808000
Exact mass
654.341735
XLogP
4.9303
TPSA
102.4600
HBA / HBD
8 / 1
Rotatable bonds
14
Heavy atoms / rings
48 / 6
Activity summary
IC50 unknown 1.40000000 nM
2 activity record(s) imported
InChIKey
VQYLCVNQBKRMMH-KAODMTDESA-N
SMILES
COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3ccnc(C)c3OC)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
Aliases
BDBM50259434 (preferred) BDBM50259434 (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:BDBM50259434 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259434 Open - 10.1021/jm900022f PMID: 19358611
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3ccnc(C)c3OC)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050104/BDB050104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050104/BDB050104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050104/BDB050104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050104/BDB050104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050104/BDB050104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259434 IC50 1.4 nM Very high DOI: 10.1021/jm900022f
PMID: 19358611 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259434 IC50 18 nM High DOI: 10.1021/jm900022f
PMID: 19358611 		1