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BDBM678377

E3L033833
Internal ID: BDB033833
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB033833/BDB033833.sdf
Basic Properties
Compound ID
E3L033833
Internal ID
BDB033833
Molecular formula
C21H24N6
Molecular weight
360.465000
Exact mass
360.206245
XLogP
3.0089
TPSA
58.0400
HBA / HBD
6 / 0
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
Ki unknown 0.01100000 nM
1 activity record(s) imported
InChIKey
SXOIZZVBAAACIQ-UHFFFAOYSA-N
SMILES
CN1CCC2(CCN(c3nc(-c4ccncc4)nc4cnccc34)CC2)C1
Aliases
BDBM678377 (preferred) 4-(2-Methyl-2,8-diazaspiro[4.5]decan-8-yl)-2-(pyridin-4-yl)pyrido[3,4-d]pyrimidine (source_name) BDBM678377 (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:BDBM678377 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM678377 Open - 10.7270/Q2M61QJH
PubChem CID167233242 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC2(CCN(c3nc(-c4ccncc4)nc4cnccc34)CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033833/BDB033833.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033833/BDB033833.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033833/BDB033833.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033833/BDB033833.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033833/BDB033833.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM678377 Ki 0.011 nM Very high DOI: 10.7270/Q2M61QJH 1