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BDBM50328925

E3L052807
Internal ID: BDB052807
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052807/BDB052807.sdf
Basic Properties
Compound ID
E3L052807
Internal ID
BDB052807
Molecular formula
C34H36Cl2F2N4O5
Molecular weight
689.587000
Exact mass
688.203082
XLogP
5.3826
TPSA
105.1800
HBA / HBD
8 / 3
Rotatable bonds
12
Heavy atoms / rings
47 / 6
Activity summary
IC50 unknown 0.20000000 nM
2 activity record(s) imported
InChIKey
LDOOJWYIGGXIHB-VYNVMISPSA-N
SMILES
COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(OCC3=CC(c4c(F)ccc(F)c4Cl)NO3)nc2)C2CC2)c1
Aliases
BDBM50328925 (preferred) BDBM50328925 (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:BDBM50328925 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328925 Open - 10.1016/j.bmcl.2010.08.087 PMID: 20843690
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(OCC3=CC(c4c(F)ccc(F)c4Cl)NO3)nc2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052807/BDB052807.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052807/BDB052807.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052807/BDB052807.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052807/BDB052807.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052807/BDB052807.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328925 IC50 0.2 nM Very high DOI: 10.1016/j.bmcl.2010.08.087
PMID: 20843690 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328925 IC50 0.5 nM Very high DOI: 10.1016/j.bmcl.2010.08.087
PMID: 20843690 		1