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BDBM50591316

E3L061955
Internal ID: BDB061955
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB061955/BDB061955.sdf
Basic Properties
Compound ID
E3L061955
Internal ID
BDB061955
Molecular formula
C24H28ClN5O2
Molecular weight
453.974000
Exact mass
453.193153
XLogP
4.5069
TPSA
90.3400
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 1070.00000000 nM
1 activity record(s) imported
InChIKey
SMWXTFXZNJCTMY-DEOSSOPVSA-N
SMILES
C[C@@]1(c2cccc(Nc3ccc(C4CC4)nc3)c2Cl)CC(=O)N(C2CCOCC2)C(=N)N1
Aliases
BDBM50591316 (preferred) (6S)-2-amino-6-[2-chloro-3-[(6-cyclopropyl-3-pyridinyl)amino]phenyl]-6-methyl-3-(oxan-4-yl)-5H-pyrimidin-4-one (source_name) BDBM50591316 (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:BDBM50591316 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50591316 Open - 10.7270/Q2988C16 PMID: 36216349
PubChem CID156198608 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@]1(c2cccc(Nc3ccc(C4CC4)nc3)c2Cl)CC(=O)N(C2CCOCC2)C(=N)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061955/BDB061955.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061955/BDB061955.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061955/BDB061955.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061955/BDB061955.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061955/BDB061955.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50591316 IC50 1070 nM Low DOI: 10.7270/Q2988C16
PMID: 36216349 		1