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BDBM50259453

E3L050123
Internal ID: BDB050123
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050123/BDB050123.sdf
Basic Properties
Compound ID
E3L050123
Internal ID
BDB050123
Molecular formula
C34H32Cl4FN3O4
Molecular weight
707.457000
Exact mass
705.113095
XLogP
7.4345
TPSA
71.1100
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
46 / 6
Activity summary
IC50 unknown 0.35000000 nM
2 activity record(s) imported
InChIKey
BKKWUNAUNLEBPL-WVXBCFDCSA-N
SMILES
CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(F)cc4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
Aliases
BDBM50259453 (preferred) BDBM50259453 (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:BDBM50259453 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259453 Open - 10.1021/jm900022f PMID: 19358611
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(F)cc4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050123/BDB050123.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050123/BDB050123.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050123/BDB050123.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050123/BDB050123.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050123/BDB050123.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259453 IC50 0.35 nM Very high DOI: 10.1021/jm900022f
PMID: 19358611 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259453 IC50 29 nM High DOI: 10.1021/jm900022f
PMID: 19358611 		1