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BDBM574339

E3L027768
Internal ID: BDB027768
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027768/BDB027768.sdf
Basic Properties
Compound ID
E3L027768
Internal ID
BDB027768
Molecular formula
C19H18N6
Molecular weight
330.395000
Exact mass
330.159295
XLogP
3.8964
TPSA
79.3800
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
OLESVIISSSWSSI-GFCCVEGCSA-N
SMILES
Cc1[nH]ncc1-c1nc(N[C@H](C)c2ccccc2)c2ccncc2n1
Aliases
BDBM574339 (preferred) 2-(5-methyl-1H-pyrazol-4-yl)-N-[(1R)-1-phenylethyl]pyrido[3,4-d]pyrimidin-4-amine (source_name) BDBM574339 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM574339 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574339 Open - 10.7270/Q21Z47NH
PubChem CID137350736 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]ncc1-c1nc(N[C@H](C)c2ccccc2)c2ccncc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027768/BDB027768.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027768/BDB027768.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027768/BDB027768.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027768/BDB027768.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027768/BDB027768.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574339 IC50 28 nM High DOI: 10.7270/Q21Z47NH 1