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BDBM698952

E3L034632
Internal ID: BDB034632
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB034632/BDB034632.sdf
Basic Properties
Compound ID
E3L034632
Internal ID
BDB034632
Molecular formula
C28H46N6O4
Molecular weight
530.714000
Exact mass
530.358054
XLogP
2.2985
TPSA
108.9200
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 1.50000000 nM
1 activity record(s) imported
InChIKey
PDEIGPDVJUBADQ-KYDXEYDTSA-N
SMILES
CO[C@H]1C[C@H](Nc2nc(C(C)(C)C)ncc2C(=O)N(CC(C)C)C2CNCC(C(=O)N3CCOCC3)C2)C1
Aliases
BDBM698952 (preferred) BDBM698952 (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:BDBM698952 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM698952 Open - 10.7270/Q24X5D8M
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1C[C@H](Nc2nc(C(C)(C)C)ncc2C(=O)N(CC(C)C)C2CNCC(C(=O)N3CCOCC3)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034632/BDB034632.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034632/BDB034632.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034632/BDB034632.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034632/BDB034632.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034632/BDB034632.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM698952 IC50 1.5 nM Very high DOI: 10.7270/Q24X5D8M 1