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BDBM678404

E3L033839
Internal ID: BDB033839
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB033839/BDB033839.sdf
Basic Properties
Compound ID
E3L033839
Internal ID
BDB033839
Molecular formula
C25H30N6O
Molecular weight
430.556000
Exact mass
430.248110
XLogP
3.2925
TPSA
78.2700
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 6
Activity summary
Ki unknown 0.00700000 nM
1 activity record(s) imported
InChIKey
SAQSMANEGRAMNT-VXKWHMMOSA-N
SMILES
O[C@H]1CCC[C@@H]1N1CCC2(CCN(c3nc(-c4ccncc4)nc4cnccc34)CC2)C1
Aliases
BDBM678404 (preferred) trans-(1S,2S)-2-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]cyclopentan-1-ol (source_name) BDBM678404 (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:BDBM678404 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM678404 Open - 10.7270/Q2M61QJH
PubChem CID167233023 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O[C@H]1CCC[C@@H]1N1CCC2(CCN(c3nc(-c4ccncc4)nc4cnccc34)CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033839/BDB033839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033839/BDB033839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033839/BDB033839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033839/BDB033839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033839/BDB033839.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM678404 Ki 0.007 nM Very high DOI: 10.7270/Q2M61QJH 1