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BDBM50259420

E3L050090
Internal ID: BDB050090
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050090/BDB050090.sdf
Basic Properties
Compound ID
E3L050090
Internal ID
BDB050090
Molecular formula
C39H42ClN3O5S
Molecular weight
700.301000
Exact mass
699.253370
XLogP
6.6234
TPSA
80.3400
HBA / HBD
7 / 1
Rotatable bonds
14
Heavy atoms / rings
49 / 6
Activity summary
IC50 unknown 1.60000000 nM
2 activity record(s) imported
InChIKey
BHRDCMDLPOMRDO-QTQRRKOQSA-N
SMILES
COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3Cl)[C@H]3CN(C(=O)Cc4cccs4)C[C@@H](C2)N3)cc1
Aliases
BDBM50259420 (preferred) BDBM50259420 (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:BDBM50259420 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259420 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(C)Cc3ccccc3Cl)[C@H]3CN(C(=O)Cc4cccs4)C[C@@H](C2)N3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050090/BDB050090.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050090/BDB050090.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050090/BDB050090.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050090/BDB050090.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050090/BDB050090.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259420 IC50 278 nM Moderate DOI: 10.1021/jm900022f
PMID: 19358611 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259420 IC50 1.6 nM Very high DOI: 10.1021/jm900022f
PMID: 19358611 		1