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BDBM50591317

E3L061956
Internal ID: BDB061956
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB061956/BDB061956.sdf
Basic Properties
Compound ID
E3L061956
Internal ID
BDB061956
Molecular formula
C25H30ClN5O2
Molecular weight
468.001000
Exact mass
467.208803
XLogP
4.8954
TPSA
90.3400
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 180.00000000 nM
1 activity record(s) imported
InChIKey
NRQARCCHBBGTDO-LCAJTWGOSA-N
SMILES
C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(Nc4ccc(C5CC5)nc4)c3Cl)CC2=O)CCO1
Aliases
BDBM50591317 (preferred) (6S)-2-amino-6-[2-chloro-3-[(6-cyclopropyl-3-pyridinyl)amino]phenyl]-6-methyl-3-[(2S,4S)-2-methyloxan-4-yl]-5H-pyrimidin-4-one (source_name) BDBM50591317 (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:BDBM50591317 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50591317 Open - 10.7270/Q2988C16 PMID: 36216349
PubChem CID156198318 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(Nc4ccc(C5CC5)nc4)c3Cl)CC2=O)CCO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061956/BDB061956.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061956/BDB061956.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061956/BDB061956.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061956/BDB061956.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061956/BDB061956.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50591317 IC50 180 nM Moderate DOI: 10.7270/Q2988C16
PMID: 36216349 		1