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BDBM678399

E3L033837
Internal ID: BDB033837
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB033837/BDB033837.sdf
Basic Properties
Compound ID
E3L033837
Internal ID
BDB033837
Molecular formula
C24H28N6O
Molecular weight
416.529000
Exact mass
416.232460
XLogP
3.0255
TPSA
67.2700
HBA / HBD
7 / 0
Rotatable bonds
4
Heavy atoms / rings
31 / 6
Activity summary
Ki unknown 0.00700000 nM
1 activity record(s) imported
InChIKey
JQAXPHDIJOQPBP-UHFFFAOYSA-N
SMILES
c1cc(-c2nc(N3CCC4(CCN(CC5COC5)C4)CC3)c3ccncc3n2)ccn1
Aliases
BDBM678399 (preferred) 4-(2-(Oxetan-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl)-2-(pyridin-4-yl)pyrido[3,4-d]pyrimidine (source_name) BDBM678399 (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:BDBM678399 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM678399 Open - 10.7270/Q2M61QJH
PubChem CID167233380 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(-c2nc(N3CCC4(CCN(CC5COC5)C4)CC3)c3ccncc3n2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033837/BDB033837.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033837/BDB033837.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033837/BDB033837.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033837/BDB033837.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033837/BDB033837.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM678399 Ki 0.007 nM Very high DOI: 10.7270/Q2M61QJH 1