compound 2 [PMID: 33647232]   Click here for help

GtoPdb Ligand ID: 13027

PDB Ligand
Compound class: Synthetic organic
Comment: This compound is reported as an allosteric inhibtor of the BLM RecQ like helicase [1]. It effectively traps DNA-bound BLM in an intermediate conformation that blocks unwinding.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 135.3
Molecular weight 401.51
XLogP 0.42
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1=C(C)C(=CC(=C1)S(=O)(=O)N)NC(=O)C2=CC=C(C=C2)C3=CSC(=N3)C
Isomeric SMILES CC1=NC(=CS1)C2=CC=C(C=C2)C(=O)NC3=C(C)C(C)=CC(=C3)S(N)(=O)=O
InChI InChI=1S/C19H19N3O3S2/c1-11-8-16(27(20,24)25)9-17(12(11)2)22-19(23)15-6-4-14(5-7-15)18-10-26-13(3)21-18/h4-10H,1-3H3,(H,22,23)(H2,20,24,25)
InChI Key GGIKQVGRVUTAKR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(2,3-dimethyl-5-sulfamoylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)benzamide
Database Links Click here for help
GtoPdb PubChem SID 485206148
RCSB PDB Ligand RY8
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UniChem Connectivity Search for chemical match using the InChIKey GGIKQVGRVUTAKR-UHFFFAOYSA-N