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BDBM701022

E3L034860
Internal ID: BDB034860
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034860/BDB034860.sdf
Basic Properties
Compound ID
E3L034860
Internal ID
BDB034860
Molecular formula
C14H15N5OS
Molecular weight
301.375000
Exact mass
301.099731
XLogP
1.0797
TPSA
73.3800
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 2130.00000000 nM
1 activity record(s) imported
InChIKey
ZZIGOUCQXSKDRL-UHFFFAOYSA-N
SMILES
O=C(N=C1SCC2CNCCN12)c1c[nH]c2ncccc12
Aliases
BDBM701022 (preferred) N-(1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyrazin-3-ylidene)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (source_name) BDBM701022 (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:BDBM701022 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701022 Open - 10.7270/Q2H136HZ
PubChem CID167458136 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N=C1SCC2CNCCN12)c1c[nH]c2ncccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034860/BDB034860.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034860/BDB034860.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034860/BDB034860.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034860/BDB034860.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034860/BDB034860.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701022 IC50 2130 nM Low DOI: 10.7270/Q2H136HZ 1