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BDBM574354

E3L027783
Internal ID: BDB027783
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027783/BDB027783.sdf
Basic Properties
Compound ID
E3L027783
Internal ID
BDB027783
Molecular formula
C17H15N7
Molecular weight
317.356000
Exact mass
317.138893
XLogP
2.9830
TPSA
92.2700
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 797.00000000 nM
1 activity record(s) imported
InChIKey
IMKBLHYHDBBTHT-UHFFFAOYSA-N
SMILES
CC(Nc1nc(-c2cn[nH]c2)nc2cnccc12)c1ccncc1
Aliases
BDBM574354 (preferred) 2-(1H-pyrazol-4-yl)-N-(1-pyridin-4-ylethyl)pyrido[3,4-d]pyrimidin-4-amine (source_name) BDBM574354 (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:BDBM574354 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574354 Open - 10.7270/Q21Z47NH
PubChem CID135368733 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Nc1nc(-c2cn[nH]c2)nc2cnccc12)c1ccncc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027783/BDB027783.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027783/BDB027783.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027783/BDB027783.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027783/BDB027783.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027783/BDB027783.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574354 IC50 797 nM Moderate DOI: 10.7270/Q21Z47NH 1