< Back to small molecule database

BDBM701065

E3L034903
Internal ID: BDB034903
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034903/BDB034903.sdf
Basic Properties
Compound ID
E3L034903
Internal ID
BDB034903
Molecular formula
C22H22ClN5O2S
Molecular weight
455.971000
Exact mass
455.118274
XLogP
3.8878
TPSA
75.5100
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 2.80000000 nM
1 activity record(s) imported
InChIKey
HCXGIAQYYHJCCN-UHFFFAOYSA-N
SMILES
COCCN(C)Cc1csc(=NC(=O)c2c[nH]c3ncccc23)n1-c1ccccc1Cl
Aliases
BDBM701065 (preferred) N-[3-(2-chlorophenyl)-4-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazol-2-ylidene]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (source_name) BDBM701065 (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:BDBM701065 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701065 Open - 10.7270/Q2H136HZ
PubChem CID167458173 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN(C)Cc1csc(=NC(=O)c2c[nH]c3ncccc23)n1-c1ccccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034903/BDB034903.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034903/BDB034903.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034903/BDB034903.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034903/BDB034903.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034903/BDB034903.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701065 IC50 2.8 nM Very high DOI: 10.7270/Q2H136HZ 1