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BDBM50591320

E3L061958
Internal ID: BDB061958
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB061958/BDB061958.sdf
Basic Properties
Compound ID
E3L061958
Internal ID
BDB061958
Molecular formula
C25H26ClN5O3
Molecular weight
479.968000
Exact mass
479.172417
XLogP
4.0034
TPSA
118.3100
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
AWSRDDSRQUJMAJ-LCAJTWGOSA-N
SMILES
C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(NC(=O)c4cccc(C#N)c4)c3Cl)CC2=O)CCO1
Aliases
BDBM50591320 (preferred) N-(2-Chloro-3-((S)-2-imino-4-methyl-1-((2S,4S)-2-methyltetrahydro-2H-pyran-4-yl)-6-oxohexahydropyrimidin-4-yl)phenyl)-3-cyanobenzamide (source_name) BDBM50591320 (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:BDBM50591320 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50591320 Open - 10.7270/Q2988C16 PMID: 36216349
PubChem CID165413063 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(NC(=O)c4cccc(C#N)c4)c3Cl)CC2=O)CCO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061958/BDB061958.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061958/BDB061958.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061958/BDB061958.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061958/BDB061958.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061958/BDB061958.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50591320 IC50 >10000 nM Low DOI: 10.7270/Q2988C16
PMID: 36216349 		1