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BDBM701063

E3L034901
Internal ID: BDB034901
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034901/BDB034901.sdf
Basic Properties
Compound ID
E3L034901
Internal ID
BDB034901
Molecular formula
C20H18ClN5OS
Molecular weight
411.918000
Exact mass
411.092059
XLogP
3.8712
TPSA
66.2800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1.30000000 nM
1 activity record(s) imported
InChIKey
FQBCJOZDEUWYPZ-UHFFFAOYSA-N
SMILES
CN(C)Cc1csc(=NC(=O)c2c[nH]c3ncccc23)n1-c1ccccc1Cl
Aliases
BDBM701063 (preferred) N-[3-(2-chlorophenyl)-4-[(dimethylamino)methyl]-1,3-thiazol-2-ylidene]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (source_name) BDBM701063 (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:BDBM701063 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701063 Open - 10.7270/Q2H136HZ
PubChem CID167458180 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1csc(=NC(=O)c2c[nH]c3ncccc23)n1-c1ccccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034901/BDB034901.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034901/BDB034901.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034901/BDB034901.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034901/BDB034901.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034901/BDB034901.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701063 IC50 1.3 nM Very high DOI: 10.7270/Q2H136HZ 1