Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50039161   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50318567 (2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...) Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1 Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of TNKS2				J Med Chem 53: 5352-5 (2010) Article DOI: 10.1021/jm100249w BindingDB Entry DOI: 10.7270/Q2M32WQ5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-1 (Homo sapiens (Human))	BDBM50318567 (2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...) Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1 Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of TNKS1				J Med Chem 53: 5352-5 (2010) Article DOI: 10.1021/jm100249w BindingDB Entry DOI: 10.7270/Q2M32WQ5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50318567 (2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...) Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1 Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Binding affinity to full-length human recombinant TNSK2 expressed in Escherichia coli by isothermal titration calorimetry				J Med Chem 53: 5352-5 (2010) Article DOI: 10.1021/jm100249w BindingDB Entry DOI: 10.7270/Q2M32WQ5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-1 (Homo sapiens (Human))	BDBM50318567 (2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...) Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1 Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Binding affinity to human recombinant TNSK1 expressed in Escherichia coli by isothermal titration calorimetry				J Med Chem 53: 5352-5 (2010) Article DOI: 10.1021/jm100249w BindingDB Entry DOI: 10.7270/Q2M32WQ5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50318567 (2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...) Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1 Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	620	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Binding affinity to PARP1 by isothermal titration calorimetry				J Med Chem 53: 5352-5 (2010) Article DOI: 10.1021/jm100249w BindingDB Entry DOI: 10.7270/Q2M32WQ5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50318567 (2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...) Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1 Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Binding affinity to TNKS2				J Med Chem 53: 5352-5 (2010) Article DOI: 10.1021/jm100249w BindingDB Entry DOI: 10.7270/Q2M32WQ5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-1 (Homo sapiens (Human))	BDBM50318567 (2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...) Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1 Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Binding affinity to TNKS1				J Med Chem 53: 5352-5 (2010) Article DOI: 10.1021/jm100249w BindingDB Entry DOI: 10.7270/Q2M32WQ5
					More data for this Ligand-Target Pair				3D Structure (crystal)