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BDBM678432

E3L033841
Internal ID: BDB033841
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB033841/BDB033841.sdf
Basic Properties
Compound ID
E3L033841
Internal ID
BDB033841
Molecular formula
C27H28N6
Molecular weight
436.563000
Exact mass
436.237545
XLogP
4.2575
TPSA
66.8300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 6
Activity summary
Ki unknown 0.04900000 nM
1 activity record(s) imported
InChIKey
SYHRTOREQDHSNY-UHFFFAOYSA-N
SMILES
c1ccc(Cc2cc3c(N4CCC5(CCNC5)CC4)nc(-c4ccncc4)nc3cn2)cc1
Aliases
BDBM678432 (preferred) 6-Benzyl-2-(pyridin-4-yl)-4-(2,8-diazaspiro[4.5]decan-8-yl)pyrido[3,4-d]pyrimidine (source_name) BDBM678432 (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:BDBM678432 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM678432 Open - 10.7270/Q2M61QJH
PubChem CID167233124 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(Cc2cc3c(N4CCC5(CCNC5)CC4)nc(-c4ccncc4)nc3cn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033841/BDB033841.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033841/BDB033841.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033841/BDB033841.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033841/BDB033841.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033841/BDB033841.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM678432 Ki 0.049 nM Very high DOI: 10.7270/Q2M61QJH 1