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BDBM50328915

E3L052797
Internal ID: BDB052797
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052797/BDB052797.sdf
Basic Properties
Compound ID
E3L052797
Internal ID
BDB052797
Molecular formula
C35H36Cl2F2N4O5
Molecular weight
701.598000
Exact mass
700.203082
XLogP
6.4456
TPSA
103.1400
HBA / HBD
5 / 1
Rotatable bonds
13
Heavy atoms / rings
48 / 6
Activity summary
IC50 unknown 0.12000000 nM
2 activity record(s) imported
InChIKey
VRGWNMGTTZRHNU-UHFFFAOYSA-N
SMILES
COCCCc1cc(CN(C(=O)C2CNCCC2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)[n-][o+]3)cc2)C2CC2)c(Cl)c[n+]1[O-]
Aliases
BDBM50328915 (preferred) BDBM50328915 (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:BDBM50328915 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328915 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 COCCCc1cc(CN(C(=O)C2CNCCC2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)[n-][o+]3)cc2)C2CC2)c(Cl)c[n+]1[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052797/BDB052797.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052797/BDB052797.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052797/BDB052797.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052797/BDB052797.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052797/BDB052797.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328915 IC50 0.3 nM Very high DOI: 10.1016/j.bmcl.2010.08.087
PMID: 20843690 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328915 IC50 0.12 nM Very high DOI: 10.1016/j.bmcl.2010.08.087
PMID: 20843690 		1