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BDBM50508990

E3L058354
Internal ID: BDB058354
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB058354/BDB058354.sdf
Basic Properties
Compound ID
E3L058354
Internal ID
BDB058354
Molecular formula
C24H18N6
Molecular weight
390.450000
Exact mass
390.159295
XLogP
5.1321
TPSA
72.2800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 6
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
LCQSLPADLYHOIN-HNNXBMFYSA-N
SMILES
C[C@@H](c1ccccc1)n1nnc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c21
Aliases
BDBM50508990 (preferred) 1-[(1S)-1-phenylethyl]-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazolo[4,5-c]quinoline (source_name) BDBM50508990 (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:BDBM50508990 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508990 Open - 10.1016/j.bmcl.2019.08.001 PMID: 31400941
PubChem CID154853229 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](c1ccccc1)n1nnc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058354/BDB058354.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058354/BDB058354.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058354/BDB058354.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058354/BDB058354.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058354/BDB058354.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM50508990 Kd >10000 nM Low DOI: 10.1016/j.bmcl.2019.08.001
PMID: 31400941 		1