Compile Data Set for Download or QSAR
Found 18 Enz. Inhib. hit(s) with all data for entry = 50013640
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
X-Chem Inc.

Curated by ChEMBL
LigandPNGBDBM50568221(CHEMBL4854947)
Show SMILES CNC(=O)[C@@H](Cc1ccc(cc1)C#N)NC(=O)[C@@H](NC(=O)[C@]1(C)CO1)[C@@H](C)OC(C)(C)C
Show InChI InChI=1S/C23H32N4O5/c1-14(32-22(2,3)4)18(27-21(30)23(5)13-31-23)20(29)26-17(19(28)25-6)11-15-7-9-16(12-24)10-8-15/h7-10,14,17-18H,11,13H2,1-6H3,(H,25,28)(H,26,29)(H,27,30)/t14-,17-,18+,23+/m1/s1
Affinity DataKi:  1.25E+3nMAssay Description:Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells assessed as inhibitory constant incubated fo...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
X-Chem Inc.

Curated by ChEMBL
LigandPNGBDBM50568222(CHEMBL4867490)
Show SMILES CNC(=O)[C@@H](Cc1ccc(cc1)C#N)NC(=O)[C@@H](NC(=O)[C@@H]1CO1)c1ccccc1
Show InChI InChI=1S/C22H22N4O4/c1-24-20(27)17(11-14-7-9-15(12-23)10-8-14)25-22(29)19(16-5-3-2-4-6-16)26-21(28)18-13-30-18/h2-10,17-19H,11,13H2,1H3,(H,24,27)(H,25,29)(H,26,28)/t17-,18+,19+/m1/s1
Affinity DataKi:  1.93E+3nMAssay Description:Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells assessed as inhibitory constant incubated fo...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
X-Chem Inc.

Curated by ChEMBL
LigandPNGBDBM50568220(CHEMBL4873655)
Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)C[C@@H](Cc1cccc(F)c1)NC(=O)C1CO1)[nH]c1ccccc21
Affinity DataKi:  9.27E+3nMAssay Description:Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells assessed as inhibitory constant incubated fo...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
X-Chem Inc.

Curated by ChEMBL
LigandPNGBDBM225238(BTK inhibitor, 3)
Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)c1occc1CNc1ccc3nccnc3c1)[nH]c1ccccc21
Affinity DataIC50: 0.550nMAssay Description:Inhibition of recombinant wild type human N-terminal His6-tagged BTK expressed in baculovirus incubated for 20 mins by TR-FRET based competitive bind...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
X-Chem Inc.

Curated by ChEMBL
LigandPNGBDBM225238(BTK inhibitor, 3)
Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)c1occc1CNc1ccc3nccnc3c1)[nH]c1ccccc21
Affinity DataIC50: 3nMAssay Description:Inhibition of recombinant human N-terminal His-tagged BTK C481S mutant expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
X-Chem Inc.

Curated by ChEMBL
LigandPNGBDBM225238(BTK inhibitor, 3)
Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)c1occc1CNc1ccc3nccnc3c1)[nH]c1ccccc21
Affinity DataIC50: 3.80nMAssay Description:Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
X-Chem Inc.

Curated by ChEMBL
LigandPNGBDBM50568217(CHEMBL4866645)
Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)c1c[nH]c(c1)C(N)=O)[nH]c1ccccc21
Affinity DataIC50: 23nMAssay Description:Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
X-Chem Inc.

Curated by ChEMBL
LigandPNGBDBM50568217(CHEMBL4866645)
Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)c1c[nH]c(c1)C(N)=O)[nH]c1ccccc21
Affinity DataIC50: 56nMAssay Description:Inhibition of recombinant human N-terminal His-tagged BTK C481S mutant expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
X-Chem Inc.

Curated by ChEMBL
LigandPNGBDBM50568221(CHEMBL4854947)
Show SMILES CNC(=O)[C@@H](Cc1ccc(cc1)C#N)NC(=O)[C@@H](NC(=O)[C@]1(C)CO1)[C@@H](C)OC(C)(C)C
Show InChI InChI=1S/C23H32N4O5/c1-14(32-22(2,3)4)18(27-21(30)23(5)13-31-23)20(29)26-17(19(28)25-6)11-15-7-9-16(12-24)10-8-15/h7-10,14,17-18H,11,13H2,1-6H3,(H,25,28)(H,26,29)(H,27,30)/t14-,17-,18+,23+/m1/s1
Affinity DataIC50: 58nMAssay Description:Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET assayMore data for this Ligand-Target Pair
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
X-Chem Inc.

Curated by ChEMBL
LigandPNGBDBM50568222(CHEMBL4867490)
Show SMILES CNC(=O)[C@@H](Cc1ccc(cc1)C#N)NC(=O)[C@@H](NC(=O)[C@@H]1CO1)c1ccccc1
Show InChI InChI=1S/C22H22N4O4/c1-24-20(27)17(11-14-7-9-15(12-23)10-8-14)25-22(29)19(16-5-3-2-4-6-16)26-21(28)18-13-30-18/h2-10,17-19H,11,13H2,1H3,(H,24,27)(H,25,29)(H,26,28)/t17-,18+,19+/m1/s1
Affinity DataIC50: 84nMAssay Description:Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
X-Chem Inc.

Curated by ChEMBL
LigandPNGBDBM50568220(CHEMBL4873655)
Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)C[C@@H](Cc1cccc(F)c1)NC(=O)C1CO1)[nH]c1ccccc21
Affinity DataIC50: 232nMAssay Description:Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
X-Chem Inc.

Curated by ChEMBL
LigandPNGBDBM50568218(CHEMBL4859382)
Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)C[C@H]1CCCN(C1)C(=O)C=C)[nH]c1ccccc21
Affinity DataIC50: 4.76E+3nMAssay Description:Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
X-Chem Inc.

Curated by ChEMBL
LigandPNGBDBM50568222(CHEMBL4867490)
Show SMILES CNC(=O)[C@@H](Cc1ccc(cc1)C#N)NC(=O)[C@@H](NC(=O)[C@@H]1CO1)c1ccccc1
Show InChI InChI=1S/C22H22N4O4/c1-24-20(27)17(11-14-7-9-15(12-23)10-8-14)25-22(29)19(16-5-3-2-4-6-16)26-21(28)18-13-30-18/h2-10,17-19H,11,13H2,1H3,(H,24,27)(H,25,29)(H,26,28)/t17-,18+,19+/m1/s1
Affinity DataIC50: 5.92E+3nMAssay Description:Inhibition of recombinant human N-terminal His-tagged BTK C481S mutant expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
X-Chem Inc.

Curated by ChEMBL
LigandPNGBDBM50568218(CHEMBL4859382)
Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)C[C@H]1CCCN(C1)C(=O)C=C)[nH]c1ccccc21
Affinity DataIC50: 5.92E+3nMAssay Description:Inhibition of recombinant human N-terminal His-tagged BTK C481S mutant expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
X-Chem Inc.

Curated by ChEMBL
LigandPNGBDBM50568219(CHEMBL4861473)
Show SMILES CNC(=O)[C@H](Cc1ccc(cc1)C#N)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C=C
Show InChI InChI=1S/C23H28N4O3/c1-3-21(28)27-19-7-5-4-6-17(19)13-20(27)23(30)26-18(22(29)25-2)12-15-8-10-16(14-24)11-9-15/h3,8-11,17-20H,1,4-7,12-13H2,2H3,(H,25,29)(H,26,30)/t17-,18-,19-,20-/m0/s1
Affinity DataIC50: 5.92E+3nMAssay Description:Inhibition of recombinant human N-terminal His-tagged BTK C481S mutant expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
X-Chem Inc.

Curated by ChEMBL
LigandPNGBDBM50568220(CHEMBL4873655)
Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)C[C@@H](Cc1cccc(F)c1)NC(=O)C1CO1)[nH]c1ccccc21
Affinity DataIC50: 5.92E+3nMAssay Description:Inhibition of recombinant human N-terminal His-tagged BTK C481S mutant expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
X-Chem Inc.

Curated by ChEMBL
LigandPNGBDBM50568221(CHEMBL4854947)
Show SMILES CNC(=O)[C@@H](Cc1ccc(cc1)C#N)NC(=O)[C@@H](NC(=O)[C@]1(C)CO1)[C@@H](C)OC(C)(C)C
Show InChI InChI=1S/C23H32N4O5/c1-14(32-22(2,3)4)18(27-21(30)23(5)13-31-23)20(29)26-17(19(28)25-6)11-15-7-9-16(12-24)10-8-15/h7-10,14,17-18H,11,13H2,1-6H3,(H,25,28)(H,26,29)(H,27,30)/t14-,17-,18+,23+/m1/s1
Affinity DataIC50: 5.92E+3nMAssay Description:Inhibition of recombinant human N-terminal His-tagged BTK C481S mutant expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET a...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
X-Chem Inc.

Curated by ChEMBL
LigandPNGBDBM50568219(CHEMBL4861473)
Show SMILES CNC(=O)[C@H](Cc1ccc(cc1)C#N)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C=C
Show InChI InChI=1S/C23H28N4O3/c1-3-21(28)27-19-7-5-4-6-17(19)13-20(27)23(30)26-18(22(29)25-2)12-15-8-10-16(14-24)11-9-15/h3,8-11,17-20H,1,4-7,12-13H2,2H3,(H,25,29)(H,26,30)/t17-,18-,19-,20-/m0/s1
Affinity DataIC50: 3.64E+4nMAssay Description:Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid