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US10155731, Example 306

E3L008669
Internal ID: BDB008669
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008669/BDB008669.sdf
Basic Properties
Compound ID
E3L008669
Internal ID
BDB008669
Molecular formula
C24H33F3N4O3
Molecular weight
482.547000
Exact mass
482.250476
XLogP
3.6944
TPSA
68.6200
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
RGUSPKQQTQMWDZ-YCRPNKLZSA-N
SMILES
CCc1nc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2c1c(C(F)(F)F)cn2CCCOC
Aliases
BDBM212591 (preferred) US10155731, Example 306 (source_name) BDBM212591 (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:BDBM212591 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212591 Open - 10.7270/Q20V8BMG
PubChem CID68310488 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2c1c(C(F)(F)F)cn2CCCOC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008669/BDB008669.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008669/BDB008669.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008669/BDB008669.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008669/BDB008669.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008669/BDB008669.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212591 IC50 12 nM High DOI: 10.7270/Q20V8BMG 1