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US20240343726, Example 50

E3L034886
Internal ID: BDB034886
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB034886/BDB034886.sdf
Basic Properties
Compound ID
E3L034886
Internal ID
BDB034886
Molecular formula
C18H13ClN4O2S
Molecular weight
384.848000
Exact mass
384.044774
XLogP
3.3019
TPSA
83.2700
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 2060.00000000 nM
1 activity record(s) imported
InChIKey
GCRCNDYUYAODIX-UHFFFAOYSA-N
SMILES
O=C(N=c1sccn1-c1ccc(CO)cc1Cl)c1ccnc2[nH]ccc12
Aliases
BDBM701048 (preferred) US20240343726, Example 50 (source_name) BDBM701048 (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:BDBM701048 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM701048 Open - 10.7270/Q2H136HZ
PubChem CID167458174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N=c1sccn1-c1ccc(CO)cc1Cl)c1ccnc2[nH]ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034886/BDB034886.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034886/BDB034886.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034886/BDB034886.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034886/BDB034886.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034886/BDB034886.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM701048 IC50 2060 nM Low DOI: 10.7270/Q2H136HZ 1