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BDBM50340415

E3L053179
Internal ID: BDB053179
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053179/BDB053179.sdf
Basic Properties
Compound ID
E3L053179
Internal ID
BDB053179
Molecular formula
C40H50Cl2N2O7
Molecular weight
741.753000
Exact mass
740.299507
XLogP
7.7125
TPSA
106.5600
HBA / HBD
7 / 2
Rotatable bonds
18
Heavy atoms / rings
51 / 5
Activity summary
IC50 unknown 0.06000000 nM
2 activity record(s) imported
InChIKey
KVNPGGYBLPCJSE-NOCHOARKSA-N
SMILES
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC(C)(C)C(=O)O)c1
Aliases
BDBM50340415 (preferred) BDBM50340415 (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:BDBM50340415 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50340415 Open - 10.1016/j.bmcl.2011.02.067 PMID: 21429746
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC(C)(C)C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053179/BDB053179.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053179/BDB053179.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053179/BDB053179.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053179/BDB053179.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053179/BDB053179.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50340415 IC50 0.06 nM Very high DOI: 10.1016/j.bmcl.2011.02.067
PMID: 21429746 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50340415 IC50 30 nM High DOI: 10.1016/j.bmcl.2011.02.067
PMID: 21429746 		1