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BDBM50259418

E3L050088
Internal ID: BDB050088
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050088/BDB050088.sdf
Basic Properties
Compound ID
E3L050088
Internal ID
BDB050088
Molecular formula
C41H43Cl2N3O5
Molecular weight
728.717000
Exact mass
727.257977
XLogP
7.2153
TPSA
80.3400
HBA / HBD
6 / 1
Rotatable bonds
14
Heavy atoms / rings
51 / 6
Activity summary
IC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
RWPWTDYOGAJQQG-PZSMLTKBSA-N
SMILES
COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3Cl)[C@H]3CN(C(=O)Cc4ccc(Cl)cc4)C[C@@H](C2)N3)cc1
Aliases
BDBM50259418 (preferred) BDBM50259418 (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:BDBM50259418 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259418 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)Cc4ccc(Cl)cc4)C[C@@H](C2)N3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050088/BDB050088.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050088/BDB050088.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050088/BDB050088.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050088/BDB050088.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050088/BDB050088.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259418 IC50 130 nM Moderate DOI: 10.1021/jm900022f
PMID: 19358611 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259418 IC50 1 nM Very high DOI: 10.1021/jm900022f
PMID: 19358611 		1