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BDBM678385

E3L033834
Internal ID: BDB033834
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB033834/BDB033834.sdf
Basic Properties
Compound ID
E3L033834
Internal ID
BDB033834
Molecular formula
C24H30N6O
Molecular weight
418.545000
Exact mass
418.248110
XLogP
3.1500
TPSA
78.2700
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
Ki unknown 0.00800000 nM
1 activity record(s) imported
InChIKey
WEAHURJZQJBTGH-UHFFFAOYSA-N
SMILES
CC(C)(O)CN1CCC2(CCN(c3nc(-c4ccncc4)nc4cnccc34)CC2)C1
Aliases
BDBM678385 (preferred) 2-Methyl-1-(8-(2-(pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl)propan-2-ol (source_name) BDBM678385 (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:BDBM678385 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM678385 Open - 10.7270/Q2M61QJH
PubChem CID167233230 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)CN1CCC2(CCN(c3nc(-c4ccncc4)nc4cnccc34)CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033834/BDB033834.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033834/BDB033834.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033834/BDB033834.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033834/BDB033834.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033834/BDB033834.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM678385 Ki 0.008 nM Very high DOI: 10.7270/Q2M61QJH 1