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BDBM574361

E3L027790
Internal ID: BDB027790
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027790/BDB027790.sdf
Basic Properties
Compound ID
E3L027790
Internal ID
BDB027790
Molecular formula
C18H17N7
Molecular weight
331.383000
Exact mass
331.154544
XLogP
3.2914
TPSA
92.2700
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 99.00000000 nM
1 activity record(s) imported
InChIKey
RZYNULLUQNFUKK-UHFFFAOYSA-N
SMILES
Cc1n[nH]cc1-c1nc(NC(C)c2ccncc2)c2ccncc2n1
Aliases
BDBM574361 (preferred) 2-(5-methyl-1H-pyrazol-4-yl)-N-(1-pyridin-4-ylethyl)pyrido[3,4-d]pyrimidin-4-amine (source_name) BDBM574361 (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:BDBM574361 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574361 Open - 10.7270/Q21Z47NH
PubChem CID137351085 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1n[nH]cc1-c1nc(NC(C)c2ccncc2)c2ccncc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027790/BDB027790.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027790/BDB027790.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027790/BDB027790.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027790/BDB027790.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027790/BDB027790.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574361 IC50 99 nM High DOI: 10.7270/Q21Z47NH 1