Compile Data Set for Download or QSAR
Found 47 of affinity data for UniProtKB/TrEMBL: Q8TDQ0
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579459(CHEMBL4863322)
Show SMILES Cc1nc2c3cc(c(Cl)cc3[nH]c(=O)n2n1)-c1ccc(NS(=O)(=O)c2ncc[nH]2)cc1C
Show InChI InChI=1S/C20H16ClN7O3S/c1-10-7-12(27-32(30,31)19-22-5-6-23-19)3-4-13(10)14-8-15-17(9-16(14)21)25-20(29)28-18(15)24-11(2)26-28/h3-9,27H,1-2H3,(H,22,23)(H,25,29)
Affinity DataKi:  70nMAssay Description:Displacement of FITC-labelled SP2 probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579460(CHEMBL4857707)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)Nc1ccc(c(C)c1)-c1cc2c3nc(C)nn3c(=O)[nH]c2cc1Cl
Show InChI InChI=1S/C25H22ClN5O5S/c1-13-9-15(30-37(33,34)23-8-6-16(35-3)10-22(23)36-4)5-7-17(13)18-11-19-21(12-20(18)26)28-25(32)31-24(19)27-14(2)29-31/h5-12,30H,1-4H3,(H,28,32)
Affinity DataKi:  110nMAssay Description:Displacement of FITC-labelled SP2 probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579456(CHEMBL4863017)
Show SMILES Cc1nc2c3cc(c(Cl)cc3[nH]c(=O)n2n1)-c1ccc(NS(C)(=O)=O)cc1C
Show InChI InChI=1S/C18H16ClN5O3S/c1-9-6-11(23-28(3,26)27)4-5-12(9)13-7-14-16(8-15(13)19)21-18(25)24-17(14)20-10(2)22-24/h4-8,23H,1-3H3,(H,21,25)
Affinity DataKi:  156nMAssay Description:Displacement of FITC-labelled SP2 probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579458(CHEMBL4862554)
Show SMILES CNS(=O)(=O)Nc1ccc(c(C)c1)-c1cc2c3nc(C)nn3c(=O)[nH]c2cc1Cl
Show InChI InChI=1S/C18H17ClN6O3S/c1-9-6-11(24-29(27,28)20-3)4-5-12(9)13-7-14-16(8-15(13)19)22-18(26)25-17(14)21-10(2)23-25/h4-8,20,24H,1-3H3,(H,22,26)
Affinity DataKi:  164nMAssay Description:Displacement of FITC-labelled SP2 probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579455(CHEMBL4873816)
Show SMILES Cc1nc2c3cc(c(Cl)cc3[nH]c(=O)n2n1)-c1ccc(NS(C)(=O)=O)cc1Cl
Show InChI InChI=1S/C17H13Cl2N5O3S/c1-8-20-16-12-6-11(14(19)7-15(12)21-17(25)24(16)22-8)10-4-3-9(5-13(10)18)23-28(2,26)27/h3-7,23H,1-2H3,(H,21,25)
Affinity DataKi:  204nMAssay Description:Displacement of FITC-labelled SP2 probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579457(CHEMBL4846481)
Show SMILES Cc1nc2c3cc(c(Cl)cc3[nH]c(=O)n2n1)-c1ccc(NS(C)(=O)=O)cc1F
Show InChI InChI=1S/C17H13ClFN5O3S/c1-8-20-16-12-6-11(13(18)7-15(12)21-17(25)24(16)22-8)10-4-3-9(5-14(10)19)23-28(2,26)27/h3-7,23H,1-2H3,(H,21,25)
Affinity DataKi:  287nMAssay Description:Displacement of FITC-labelled SP2 probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579461(CHEMBL4854153)
Show SMILES Cc1nc2c3cc(c(Cl)cc3[nH]c(=O)n2n1)-c1ccc(NCc2ncc[nH]2)cc1C
Show InChI InChI=1S/C21H18ClN7O/c1-11-7-13(25-10-19-23-5-6-24-19)3-4-14(11)15-8-16-18(9-17(15)22)27-21(30)29-20(16)26-12(2)28-29/h3-9,25H,10H2,1-2H3,(H,23,24)(H,27,30)
Affinity DataKi:  440nMAssay Description:Displacement of FITC-labelled SP2 probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579453(CHEMBL4875904)
Show SMILES Cc1nc2c3cc(c(Cl)cc3[nH]c(=O)n2n1)-c1ccc(NS(C)(=O)=O)cc1
Show InChI InChI=1S/C17H14ClN5O3S/c1-9-19-16-13-7-12(10-3-5-11(6-4-10)22-27(2,25)26)14(18)8-15(13)20-17(24)23(16)21-9/h3-8,22H,1-2H3,(H,20,24)
Affinity DataKi:  500nMAssay Description:Displacement of FITC-labelled SP2 probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579455(CHEMBL4873816)
Show SMILES Cc1nc2c3cc(c(Cl)cc3[nH]c(=O)n2n1)-c1ccc(NS(C)(=O)=O)cc1Cl
Show InChI InChI=1S/C17H13Cl2N5O3S/c1-8-20-16-12-6-11(14(19)7-15(12)21-17(25)24(16)22-8)10-4-3-9(5-13(10)18)23-28(2,26)27/h3-7,23H,1-2H3,(H,21,25)
Affinity DataKi:  550nMAssay Description:Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-h...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579456(CHEMBL4863017)
Show SMILES Cc1nc2c3cc(c(Cl)cc3[nH]c(=O)n2n1)-c1ccc(NS(C)(=O)=O)cc1C
Show InChI InChI=1S/C18H16ClN5O3S/c1-9-6-11(23-28(3,26)27)4-5-12(9)13-7-14-16(8-15(13)19)21-18(25)24-17(14)20-10(2)22-24/h4-8,23H,1-3H3,(H,21,25)
Affinity DataKi:  750nMAssay Description:Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-h...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579454(CHEMBL4868118)
Show SMILES COc1cc(ccc1NS(C)(=O)=O)-c1cc2c3nc(C)nn3c(=O)[nH]c2cc1Cl
Show InChI InChI=1S/C18H16ClN5O4S/c1-9-20-17-12-7-11(13(19)8-15(12)21-18(25)24(17)22-9)10-4-5-14(16(6-10)28-2)23-29(3,26)27/h4-8,23H,1-3H3,(H,21,25)
Affinity DataKi:  970nMAssay Description:Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-h...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579453(CHEMBL4875904)
Show SMILES Cc1nc2c3cc(c(Cl)cc3[nH]c(=O)n2n1)-c1ccc(NS(C)(=O)=O)cc1
Show InChI InChI=1S/C17H14ClN5O3S/c1-9-19-16-13-7-12(10-3-5-11(6-4-10)22-27(2,25)26)14(18)8-15(13)20-17(24)23(16)21-9/h3-8,22H,1-2H3,(H,20,24)
Affinity DataKi:  1.30E+3nMAssay Description:Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-h...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579452(CHEMBL4846039)
Show SMILES Cc1nc2c3cc(c(Cl)cc3[nH]c(=O)n2n1)-c1ccc(N)cc1C
Show InChI InChI=1S/C17H14ClN5O/c1-8-5-10(19)3-4-11(8)12-6-13-15(7-14(12)18)21-17(24)23-16(13)20-9(2)22-23/h3-7H,19H2,1-2H3,(H,21,24)
Affinity DataKi:  1.50E+3nMAssay Description:Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-h...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579447(CHEMBL4874818)
Show SMILES COc1cnccc1-c1cc2c3nc(C)nn3c(=O)[nH]c2cc1Cl
Show InChI InChI=1S/C16H12ClN5O2/c1-8-19-15-11-5-10(9-3-4-18-7-14(9)24-2)12(17)6-13(11)20-16(23)22(15)21-8/h3-7H,1-2H3,(H,20,23)
Affinity DataKi:  1.50E+3nMAssay Description:Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-h...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579445(CHEMBL4859588)
Show SMILES Cc1nc2c3cc(c(Cl)cc3[nH]c(=O)n2n1)-c1ccccc1C
Show InChI InChI=1S/C17H13ClN4O/c1-9-5-3-4-6-11(9)12-7-13-15(8-14(12)18)20-17(23)22-16(13)19-10(2)21-22/h3-8H,1-2H3,(H,20,23)
Affinity DataKi:  1.60E+3nMAssay Description:Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-h...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579448(CHEMBL4851756)
Show SMILES Cc1nc2c3cc(c(Cl)cc3[nH]c(=O)n2n1)-c1cccc2[nH]ccc12
Show InChI InChI=1S/C18H12ClN5O/c1-9-21-17-13-7-12(10-3-2-4-15-11(10)5-6-20-15)14(19)8-16(13)22-18(25)24(17)23-9/h2-8,20H,1H3,(H,22,25)
Affinity DataKi:  1.80E+3nMAssay Description:Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-h...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579446(CHEMBL4860976)
Show SMILES Cc1nc2c3cc(c(Cl)cc3[nH]c(=O)n2n1)-c1ccncc1
Show InChI InChI=1S/C15H10ClN5O/c1-8-18-14-11-6-10(9-2-4-17-5-3-9)12(16)7-13(11)19-15(22)21(14)20-8/h2-7H,1H3,(H,19,22)
Affinity DataKi:  2.10E+3nMAssay Description:Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-h...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579449(CHEMBL4872496)
Show SMILES Cc1nc2c3cc(c(Cl)cc3[nH]c(=O)n2n1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C17H11ClN6O/c1-8-21-16-12-6-11(9-2-4-19-15-10(9)3-5-20-15)13(18)7-14(12)22-17(25)24(16)23-8/h2-7H,1H3,(H,19,20)(H,22,25)
Affinity DataKi:  2.20E+3nMAssay Description:Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-h...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579450(CHEMBL4876721)
Show SMILES Cc1nc2c3cc(c(Cl)cc3[nH]c(=O)n2n1)-c1c(C)ccc2[nH]ncc12
Show InChI InChI=1S/C18H13ClN6O/c1-8-3-4-14-12(7-20-23-14)16(8)10-5-11-15(6-13(10)19)22-18(26)25-17(11)21-9(2)24-25/h3-7H,1-2H3,(H,20,23)(H,22,26)
Affinity DataKi:  2.30E+3nMAssay Description:Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-h...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579451(CHEMBL4864303)
Show SMILES Cc1nc2c3cc(c(Cl)cc3[nH]c(=O)n2n1)-c1ccc(N)cc1
Show InChI InChI=1S/C16H12ClN5O/c1-8-19-15-12-6-11(9-2-4-10(18)5-3-9)13(17)7-14(12)20-16(23)22(15)21-8/h2-7H,18H2,1H3,(H,20,23)
Affinity DataKi:  2.60E+3nMAssay Description:Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-h...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579435(CHEMBL4863477)
Show SMILES Cc1nc2c3cc(c(Cl)cc3[nH]c(=O)n2n1)-c1ccncc1C
Show InChI InChI=1S/C16H12ClN5O/c1-8-7-18-4-3-10(8)11-5-12-14(6-13(11)17)20-16(23)22-15(12)19-9(2)21-22/h3-7H,1-2H3,(H,20,23)
Affinity DataKi:  4.90E+3nMAssay Description:Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-h...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579455(CHEMBL4873816)
Show SMILES Cc1nc2c3cc(c(Cl)cc3[nH]c(=O)n2n1)-c1ccc(NS(C)(=O)=O)cc1Cl
Show InChI InChI=1S/C17H13Cl2N5O3S/c1-8-20-16-12-6-11(14(19)7-15(12)21-17(25)24(16)22-8)10-4-3-9(5-13(10)18)23-28(2,26)27/h3-7,23H,1-2H3,(H,21,25)
Affinity DataIC50: 5.80E+3nMAssay Description:Displacement of FITC-labelled SP2 probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579435(CHEMBL4863477)
Show SMILES Cc1nc2c3cc(c(Cl)cc3[nH]c(=O)n2n1)-c1ccncc1C
Show InChI InChI=1S/C16H12ClN5O/c1-8-7-18-4-3-10(8)11-5-12-14(6-13(11)17)20-16(23)22-15(12)19-9(2)21-22/h3-7H,1-2H3,(H,20,23)
Affinity DataIC50: 5.30E+4nMAssay Description:Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-h...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579444(CHEMBL4873902)
Show SMILES CS(=O)(=O)Nc1ccc(c(Cl)c1)-c1cc2c3nc(CNC(=S)Nc4ccc(c(c4)C(O)=O)-c4c5ccc(O)cc5oc5cc(=O)ccc45)nn3c(=O)[nH]c2cc1Cl
Show InChI InChI=1S/C38H25Cl2N7O8S2/c1-57(53,54)46-18-3-6-21(28(39)11-18)25-14-27-30(15-29(25)40)43-38(52)47-35(27)44-33(45-47)16-41-37(56)42-17-2-7-22(26(10-17)36(50)51)34-23-8-4-19(48)12-31(23)55-32-13-20(49)5-9-24(32)34/h2-15,46,48H,16H2,1H3,(H,43,52)(H,50,51)(H2,41,42,56)
Affinity DataKd:  250nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579443(CHEMBL4848599)
Show SMILES Cc1cnccc1-c1cc2c3nc(CNC(=O)c4ccc(c(c4)C(O)=O)-c4c5ccc(O)cc5oc5cc(=O)ccc45)nn3c(=O)[nH]c2cc1Cl
Show InChI InChI=1S/C37H23ClN6O7/c1-17-15-39-9-8-21(17)25-13-27-29(14-28(25)38)41-37(50)44-34(27)42-32(43-44)16-40-35(47)18-2-5-22(26(10-18)36(48)49)33-23-6-3-19(45)11-30(23)51-31-12-20(46)4-7-24(31)33/h2-15,45H,16H2,1H3,(H,40,47)(H,41,50)(H,48,49)
Affinity DataKd:  2.00E+3nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579442(CHEMBL4867105)
Show SMILES O=C1CC(c2ccccc2)c2cc3OCOc3cc2N1
Show InChI InChI=1S/C16H13NO3/c18-16-7-11(10-4-2-1-3-5-10)12-6-14-15(20-9-19-14)8-13(12)17-16/h1-6,8,11H,7,9H2,(H,17,18)
Affinity DataKd: >2.00E+6nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579441(CHEMBL1576751)
Show SMILES Cc1ccc(Nc2ncnc3n(C)ncc23)cc1
Show InChI InChI=1S/C13H13N5/c1-9-3-5-10(6-4-9)17-12-11-7-16-18(2)13(11)15-8-14-12/h3-8H,1-2H3,(H,14,15,17)
Affinity DataKd:  8.50E+5nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579440(CHEMBL2132792)
Show SMILES Cc1cccc(Nc2cc(=O)n(C)c(=O)n2C)c1
Show InChI InChI=1S/C13H15N3O2/c1-9-5-4-6-10(7-9)14-11-8-12(17)16(3)13(18)15(11)2/h4-8,14H,1-3H3
Affinity DataKd:  1.40E+6nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579439(CHEMBL4864031)
Show SMILES Cc1cc(C)c(C#N)c(=S)[nH]1
Show InChI InChI=1S/C8H8N2S/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)
Affinity DataKd:  7.80E+5nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50570907(CHEMBL69086)
Show SMILES Sc1nc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C7H5ClN2S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)
Affinity DataKd:  6.70E+5nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579438(CHEMBL4854485)
Show SMILES Nc1ccc(cc1)-c1nn2cnnc2s1
Show InChI InChI=1S/C9H7N5S/c10-7-3-1-6(2-4-7)8-13-14-5-11-12-9(14)15-8/h1-5H,10H2
Affinity DataKd:  7.40E+5nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50499531(CHEMBL1462057)
Show SMILES CN(C)CCn1c(=S)[nH]c2ccccc2c1=O
Show InChI InChI=1S/C12H15N3OS/c1-14(2)7-8-15-11(16)9-5-3-4-6-10(9)13-12(15)17/h3-6H,7-8H2,1-2H3,(H,13,17)
Affinity DataKd:  5.30E+5nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM51474((2-methyl-4-oxazolo[4,5-b]pyridin-2-yl-phenyl)amin...)
Show SMILES Cc1cc(ccc1N)-c1nc2ncccc2o1
Show InChI InChI=1S/C13H11N3O/c1-8-7-9(4-5-10(8)14)13-16-12-11(17-13)3-2-6-15-12/h2-7H,14H2,1H3
Affinity DataKd:  4.60E+5nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579437(CHEMBL4876887)
Show SMILES Cc1nc2CCCc2c(=S)[nH]1
Show InChI InChI=1S/C8H10N2S/c1-5-9-7-4-2-3-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)
Affinity DataKd:  4.50E+5nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579436(CHEMBL4865760)
Show SMILES Nc1c(cnc2c(Cl)cccc12)C(O)=O
Show InChI InChI=1S/C10H7ClN2O2/c11-7-3-1-2-5-8(12)6(10(14)15)4-13-9(5)7/h1-4H,(H2,12,13)(H,14,15)
Affinity DataKd:  1.30E+5nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579435(CHEMBL4863477)
Show SMILES Cc1nc2c3cc(c(Cl)cc3[nH]c(=O)n2n1)-c1ccncc1C
Show InChI InChI=1S/C16H12ClN5O/c1-8-7-18-4-3-10(8)11-5-12-14(6-13(11)17)20-16(23)22-15(12)19-9(2)21-22/h3-7H,1-2H3,(H,20,23)
Affinity DataKd:  1.00E+4nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579434(CHEMBL4854696)
Show SMILES CC(C)c1nc2c3cc(Br)c(Cl)cc3[nH]c(=O)n2n1
Show InChI InChI=1S/C12H10BrClN4O/c1-5(2)10-16-11-6-3-7(13)8(14)4-9(6)15-12(19)18(11)17-10/h3-5H,1-2H3,(H,15,19)
Affinity DataKd:  4.00E+4nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579433(CHEMBL4870200)
Show SMILES CC(C)c1nc2c3cc(Cl)c(Cl)cc3[nH]c(=O)n2n1
Show InChI InChI=1S/C12H10Cl2N4O/c1-5(2)10-16-11-6-3-7(13)8(14)4-9(6)15-12(19)18(11)17-10/h3-5H,1-2H3,(H,15,19)
Affinity DataKd:  4.00E+4nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579432(CHEMBL4871549)
Show SMILES CC(C)c1nc2c3ccc(Cl)cc3[nH]c(=O)n2n1
Show InChI InChI=1S/C12H11ClN4O/c1-6(2)10-15-11-8-4-3-7(13)5-9(8)14-12(18)17(11)16-10/h3-6H,1-2H3,(H,14,18)
Affinity DataKd:  9.00E+4nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579431(CHEMBL4864057)
Show SMILES Cc1nc2c3ccc(Cl)cc3[nH]c(=O)n2n1
Show InChI InChI=1S/C10H7ClN4O/c1-5-12-9-7-3-2-6(11)4-8(7)13-10(16)15(9)14-5/h2-4H,1H3,(H,13,16)
Affinity DataKd:  9.00E+4nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579430(CHEMBL4852144)
Show SMILES Cc1nc2c3cc(ccc3[nH]c(=O)n2n1)-c1ccncc1C
Show InChI InChI=1S/C16H13N5O/c1-9-8-17-6-5-12(9)11-3-4-14-13(7-11)15-18-10(2)20-21(15)16(22)19-14/h3-8H,1-2H3,(H,19,22)
Affinity DataKd:  5.00E+4nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579429(CHEMBL4870128)
Show SMILES Cc1nc2c3cc(ccc3[nH]c(=O)n2n1)-c1ccnn1C
Show InChI InChI=1S/C14H12N6O/c1-8-16-13-10-7-9(12-5-6-15-19(12)2)3-4-11(10)17-14(21)20(13)18-8/h3-7H,1-2H3,(H,17,21)
Affinity DataKd:  4.00E+4nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579428(CHEMBL4860123)
Show SMILES Cc1nc2c3cc(Br)ccc3[nH]c(=O)n2n1
Show InChI InChI=1S/C10H7BrN4O/c1-5-12-9-7-4-6(11)2-3-8(7)13-10(16)15(9)14-5/h2-4H,1H3,(H,13,16)
Affinity DataKd:  4.00E+4nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579427(CHEMBL4866110)
Show SMILES COc1ccc2[nH]c(=O)n3nc(nc3c2c1)C(C)C
Show InChI InChI=1S/C13H14N4O2/c1-7(2)11-15-12-9-6-8(19-3)4-5-10(9)14-13(18)17(12)16-11/h4-7H,1-3H3,(H,14,18)
Affinity DataKd:  2.50E+5nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579426(CGS-13767 | CHEMBL330116)
Show SMILES Oc1nc2ccccc2c2nc(nn12)-c1ccccc1
Show InChI InChI=1S/C15H10N4O/c20-15-16-12-9-5-4-8-11(12)14-17-13(18-19(14)15)10-6-2-1-3-7-10/h1-9H,(H,16,20)
Affinity DataKd: >2.00E+6nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579424(CHEMBL1569082)
Show SMILES Cc1nc2c3ccccc3nc(O)n2n1
Show InChI InChI=1S/C10H8N4O/c1-6-11-9-7-4-2-3-5-8(7)12-10(15)14(9)13-6/h2-5H,1H3,(H,12,15)
Affinity DataKd:  8.10E+5nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHepatitis A virus cellular receptor 2(Homo sapiens)
Vanderbilt University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50579425(CHEMBL4876694)
Show SMILES CC(C)c1nc2c3ccccc3[nH]c(=O)n2n1
Show InChI InChI=1S/C12H12N4O/c1-7(2)10-14-11-8-5-3-4-6-9(8)13-12(17)16(11)15-10/h3-7H,1-2H3,(H,13,17)
Affinity DataKd:  3.30E+5nMAssay Description:Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid