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BDBM698963

E3L034643
Internal ID: BDB034643
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB034643/BDB034643.sdf
Basic Properties
Compound ID
E3L034643
Internal ID
BDB034643
Molecular formula
C23H36N4O2
Molecular weight
400.567000
Exact mass
400.283826
XLogP
3.3985
TPSA
66.4900
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 4
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
CDUMCXJCWJOOOL-UFYCRDLUSA-N
SMILES
CO[C@H]1C[C@H](Nc2cc(C3CC3)cnc2C(=O)N(CC(C)C)[C@H]2CCCNC2)C1
Aliases
BDBM698963 (preferred) BDBM698963 (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:BDBM698963 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM698963 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]2CCCNC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034643/BDB034643.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034643/BDB034643.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034643/BDB034643.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034643/BDB034643.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034643/BDB034643.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM698963 IC50 <20 nM High DOI: 10.7270/Q24X5D8M 1