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BDBM698971

E3L034651
Internal ID: BDB034651
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB034651/BDB034651.sdf
Basic Properties
Compound ID
E3L034651
Internal ID
BDB034651
Molecular formula
C28H40N6O4
Molecular weight
524.666000
Exact mass
524.311104
XLogP
3.2890
TPSA
114.6400
HBA / HBD
9 / 2
Rotatable bonds
10
Heavy atoms / rings
38 / 6
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
WVDOQBDRCAIHJS-UFLDAFBVSA-N
SMILES
CO[C@H]1C[C@H](Nc2cc(C3CC3)cnc2C(=O)N(CC(C)C)[C@@H]2CNCC(c3nnc(C4COC4)o3)C2)C1
Aliases
BDBM698971 (preferred) BDBM698971 (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:BDBM698971 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM698971 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]2CNCC(c3nnc(C4COC4)o3)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034651/BDB034651.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034651/BDB034651.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034651/BDB034651.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034651/BDB034651.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034651/BDB034651.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM698971 IC50 <10 nM Very high DOI: 10.7270/Q24X5D8M 1