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BDBM698966

E3L034646
Internal ID: BDB034646
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB034646/BDB034646.sdf
Basic Properties
Compound ID
E3L034646
Internal ID
BDB034646
Molecular formula
C26H38N6O3
Molecular weight
482.629000
Exact mass
482.300539
XLogP
3.4836
TPSA
105.4100
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 5
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
KDTFOCZMBBNYGJ-YUMYIRISSA-N
SMILES
CO[C@H]1C[C@H](Nc2cc(C3CC3)cnc2C(=O)N(CC(C)C)[C@@H]2CNC[C@H](c3nc(C)no3)C2)C1
Aliases
BDBM698966 (preferred) BDBM698966 (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:BDBM698966 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM698966 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](Nc2cc(C3CC3)cnc2C(=O)N(CC(C)C)[C@@H]2CNC[C@H](c3nc(C)no3)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034646/BDB034646.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034646/BDB034646.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034646/BDB034646.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034646/BDB034646.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034646/BDB034646.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM698966 IC50 <10 nM Very high DOI: 10.7270/Q24X5D8M 1