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BDBM678376

E3L033832
Internal ID: BDB033832
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB033832/BDB033832.sdf
Basic Properties
Compound ID
E3L033832
Internal ID
BDB033832
Molecular formula
C20H22N6
Molecular weight
346.438000
Exact mass
346.190595
XLogP
2.6667
TPSA
66.8300
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
Ki unknown 0.05100000 nM
1 activity record(s) imported
InChIKey
PANBXEPRTUWMHA-UHFFFAOYSA-N
SMILES
c1cc(-c2nc(N3CCC4(CCNC4)CC3)c3ccncc3n2)ccn1
Aliases
BDBM678376 (preferred) 2-(Pyridin-4-yl)-4-(2,8-diazaspiro[4.5]decan-8-yl)pyrido[3,4-d]pyrimidine (source_name) BDBM678376 (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:BDBM678376 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM678376 Open - 10.7270/Q2M61QJH
PubChem CID167233241 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(-c2nc(N3CCC4(CCNC4)CC3)c3ccncc3n2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033832/BDB033832.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033832/BDB033832.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033832/BDB033832.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033832/BDB033832.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033832/BDB033832.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM678376 Ki 0.051 nM Very high DOI: 10.7270/Q2M61QJH 1