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BDBM50028033

E3L044587
Internal ID: BDB044587
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB044587/BDB044587.sdf
Basic Properties
Compound ID
E3L044587
Internal ID
BDB044587
Molecular formula
C16H18N6
Molecular weight
294.362000
Exact mass
294.159295
XLogP
2.2360
TPSA
89.6100
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 2.40000000 nM
1 activity record(s) imported
InChIKey
KSKYRXFKNPXFGI-UHFFFAOYSA-N
SMILES
CC(C)(N)CNc1nc(-c2ccncc2)nc2cnccc12
Aliases
BDBM50028033 (preferred) 2-methyl-1-N-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)propane-1,2-diamine (source_name) BDBM50028033 (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:BDBM50028033 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50028033 Open - 10.7270/Q21Z47NH
PubChem CID118715599 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(N)CNc1nc(-c2ccncc2)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044587/BDB044587.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044587/BDB044587.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044587/BDB044587.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044587/BDB044587.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044587/BDB044587.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM50028033 IC50 2.4 nM Very high DOI: 10.7270/Q21Z47NH 1