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BDBM574338

E3L027767
Internal ID: BDB027767
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027767/BDB027767.sdf
Basic Properties
Compound ID
E3L027767
Internal ID
BDB027767
Molecular formula
C18H16N6
Molecular weight
316.368000
Exact mass
316.143645
XLogP
3.5880
TPSA
79.3800
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 143.00000000 nM
1 activity record(s) imported
InChIKey
UBKQUIBTNRYEAD-GFCCVEGCSA-N
SMILES
C[C@@H](Nc1nc(-c2cn[nH]c2)nc2cnccc12)c1ccccc1
Aliases
BDBM574338 (preferred) N-[(1R)-1-phenylethyl]-2-(1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-amine (source_name) BDBM574338 (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:BDBM574338 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574338 Open - 10.7270/Q21Z47NH
PubChem CID135368693 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(-c2cn[nH]c2)nc2cnccc12)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027767/BDB027767.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027767/BDB027767.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027767/BDB027767.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027767/BDB027767.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027767/BDB027767.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574338 IC50 143 nM Moderate DOI: 10.7270/Q21Z47NH 1