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BDBM678422

E3L033840
Internal ID: BDB033840
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB033840/BDB033840.sdf
Basic Properties
Compound ID
E3L033840
Internal ID
BDB033840
Molecular formula
C24H31N7
Molecular weight
417.561000
Exact mass
417.264094
XLogP
3.9582
TPSA
73.8300
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
31 / 6
Activity summary
Ki unknown 0.01300000 nM
1 activity record(s) imported
InChIKey
UAPFATLGRSUIKX-UHFFFAOYSA-N
SMILES
Cc1n[nH]cc1-c1nc(N2CCC3(CC2)CCN(C2CCCC2)C3)c2ccncc2n1
Aliases
BDBM678422 (preferred) 4-(2-cyclopentyl-2,8-diazaspiro[4.5]decan-8-yl)-2-(3-methyl-1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidine (source_name) BDBM678422 (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:BDBM678422 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM678422 Open - 10.7270/Q2M61QJH
PubChem CID167233098 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1n[nH]cc1-c1nc(N2CCC3(CC2)CCN(C2CCCC2)C3)c2ccncc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033840/BDB033840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033840/BDB033840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033840/BDB033840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033840/BDB033840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033840/BDB033840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM678422 Ki 0.013 nM Very high DOI: 10.7270/Q2M61QJH 1