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BDBM701052

E3L034890
Internal ID: BDB034890
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034890/BDB034890.sdf
Basic Properties
Compound ID
E3L034890
Internal ID
BDB034890
Molecular formula
C19H16N4O2S
Molecular weight
364.430000
Exact mass
364.099397
XLogP
2.7076
TPSA
83.2700
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 180.00000000 nM
1 activity record(s) imported
InChIKey
SMEGMFRBRAIELI-UHFFFAOYSA-N
SMILES
O=C(N=c1scc(CO)n1Cc1ccccc1)c1ccnc2[nH]ccc12
Aliases
BDBM701052 (preferred) N-[3-benzyl-4-(hydroxymethyl)-1,3-thiazol-2-ylidene]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide (source_name) BDBM701052 (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:BDBM701052 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701052 Open - 10.7270/Q2H136HZ
PubChem CID167458117 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N=c1scc(CO)n1Cc1ccccc1)c1ccnc2[nH]ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034890/BDB034890.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034890/BDB034890.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034890/BDB034890.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034890/BDB034890.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034890/BDB034890.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701052 IC50 180 nM Moderate DOI: 10.7270/Q2H136HZ 1