Compile Data Set for Download or QSAR
Found 6970 with Last Name = 'xing' and Initial = 'l'
TargetMitogen-activated protein kinase 14(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50314073(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
Affinity DataKi:  2.90nMAssay Description:Inhibition of p38alpha kinaseMore data for this Ligand-Target Pair
TargetMitogen-activated protein kinase 11(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50346920(CHEMBL1795686)
Show SMILES CCc1c(OCc2ccc(F)cc2F)ncn(-c2cc(ccc2C)C(=O)NCCO)c1=O
Show InChI InChI=1S/C23H23F2N3O4/c1-3-18-22(32-12-16-6-7-17(24)11-19(16)25)27-13-28(23(18)31)20-10-15(5-4-14(20)2)21(30)26-8-9-29/h4-7,10-11,13,29H,3,8-9,12H2,1-2H3,(H,26,30)
Affinity DataKi:  6nMAssay Description:Inhibition of p38beta kinaseMore data for this Ligand-Target Pair
TargetMitogen-activated protein kinase 11(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50346919(CHEMBL1795685)
Show SMILES Cc1ccc(cc1-n1cnc(OCc2ccc(F)cc2F)c(C)c1=O)C(=O)NCCO
Show InChI InChI=1S/C22H21F2N3O4/c1-13-3-4-15(20(29)25-7-8-28)9-19(13)27-12-26-21(14(2)22(27)30)31-11-16-5-6-17(23)10-18(16)24/h3-6,9-10,12,28H,7-8,11H2,1-2H3,(H,25,29)
Affinity DataKi:  17nMAssay Description:Inhibition of p38beta kinaseMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL
LigandPNGBDBM50466897(CHEMBL4287715)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12
Show InChI InChI=1S/C27H29N5O2/c1-31-17-23(19-9-12-32(13-10-19)27(34)20-4-2-3-5-20)22-15-21(6-7-25(22)31)30-26(33)24-14-18(16-28)8-11-29-24/h6-8,11,14-15,17,19-20H,2-5,9-10,12-13H2,1H3,(H,30,33)
Affinity DataKi:  20nMAssay Description:Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL
LigandPNGBDBM50466891(CHEMBL4281109)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12
Show InChI InChI=1S/C28H31N5O2/c1-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-2-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34)
Affinity DataKi:  20nMAssay Description:Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetMitogen-activated protein kinase 11(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50314073(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
Affinity DataKi:  40nMAssay Description:Inhibition of p38beta kinaseMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL
LigandPNGBDBM50466893(CHEMBL4291727)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cccc(c3)C#N)ccc12
Show InChI InChI=1S/C28H30N4O2/c1-31-18-25(20-11-13-32(14-12-20)28(34)21-6-2-3-7-21)24-16-23(9-10-26(24)31)30-27(33)22-8-4-5-19(15-22)17-29/h4-5,8-10,15-16,18,20-21H,2-3,6-7,11-14H2,1H3,(H,30,33)
Affinity DataKi:  50nMAssay Description:Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase 14(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50346918(CHEMBL1738710)
Show SMILES Cc1ccc(cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O)C(=O)NCCO
Show InChI InChI=1S/C21H18ClF2N3O4/c1-12-2-3-13(19(29)25-6-7-28)8-17(12)27-11-26-20(18(22)21(27)30)31-10-14-4-5-15(23)9-16(14)24/h2-5,8-9,11,28H,6-7,10H2,1H3,(H,25,29)
Affinity DataKi:  193nMAssay Description:Inhibition of p38alpha kinaseMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL
LigandPNGBDBM50466892(CHEMBL4283871)
Show SMILES O=C(Nc1ccc2[nH]cc(C3CCN(CC3)C(=O)C3CCCC3)c2c1)c1cccc(c1)C#N
Show InChI InChI=1S/C27H28N4O2/c28-16-18-4-3-7-21(14-18)26(32)30-22-8-9-25-23(15-22)24(17-29-25)19-10-12-31(13-11-19)27(33)20-5-1-2-6-20/h3-4,7-9,14-15,17,19-20,29H,1-2,5-6,10-13H2,(H,30,32)
Affinity DataKi:  1.20E+3nMAssay Description:Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-gamma(Homo sapiens (Human))
Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL
LigandPNGBDBM50466913(CHEMBL4289304)
Show SMILES CCn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12
Show InChI InChI=1S/C28H31N5O2/c1-2-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34)
Affinity DataKi:  1.90E+4nMAssay Description:Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase 9(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50314073(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
Affinity DataKi: >4.00E+5nMAssay Description:Inhibition of JNK2More data for this Ligand-Target Pair
TargetCollagenase 3(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50356214(CHEMBL1910471)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(OCc2cccc(c2)C#N)cc1)C(O)=O
Show InChI InChI=1S/C25H24N2O5S/c1-17(2)24(25(28)29)27-33(30,31)23-12-8-21(9-13-23)20-6-10-22(11-7-20)32-16-19-5-3-4-18(14-19)15-26/h3-14,17,24,27H,16H2,1-2H3,(H,28,29)/t24-/m1/s1
Affinity DataIC50: 0.100nMAssay Description:Inhibition of MMP13More data for this Ligand-Target Pair
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM50357312(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
Affinity DataIC50: 0.100nMAssay Description:Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...More data for this Ligand-Target Pair
TargetCollagenase 3(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50356215(CHEMBL1910473)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(OCc2ccc(cc2)C#N)cc1)C(O)=O
Show InChI InChI=1S/C25H24N2O5S/c1-17(2)24(25(28)29)27-33(30,31)23-13-9-21(10-14-23)20-7-11-22(12-8-20)32-16-19-5-3-18(15-26)4-6-19/h3-14,17,24,27H,16H2,1-2H3,(H,28,29)/t24-/m1/s1
Affinity DataIC50: 0.100nMAssay Description:Inhibition of MMP13More data for this Ligand-Target Pair
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM470468(1-[(3R)-1-acryloylpiperidin-3-yl]-5-amino-3-[4-(4-...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)C1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C24H24ClN5O3/c1-2-20(31)29-13-3-4-17(14-29)30-23(26)21(24(27)32)22(28-30)15-5-9-18(10-6-15)33-19-11-7-16(25)8-12-19/h2,5-12,17H,1,3-4,13-14,26H2,(H2,27,32)
Affinity DataIC50: 0.170nMAssay Description:BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM377836(1-[(3R)-1-acryloyl piperidin-3-yl]-5-amino-3-[4-(4...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C24H24ClN5O3/c1-2-20(31)29-13-3-4-17(14-29)30-23(26)21(24(27)32)22(28-30)15-5-9-18(10-6-15)33-19-11-7-16(25)8-12-19/h2,5-12,17H,1,3-4,13-14,26H2,(H2,27,32)/t17-/m1/s1
Affinity DataIC50: 0.170nMAssay Description:TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM377836(1-[(3R)-1-acryloyl piperidin-3-yl]-5-amino-3-[4-(4...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C24H24ClN5O3/c1-2-20(31)29-13-3-4-17(14-29)30-23(26)21(24(27)32)22(28-30)15-5-9-18(10-6-15)33-19-11-7-16(25)8-12-19/h2,5-12,17H,1,3-4,13-14,26H2,(H2,27,32)/t17-/m1/s1
Affinity DataIC50: 0.180nMAssay Description:Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM303543(US10138229, Example 54 | US10266513, Example 127 |...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C24H25N5O3/c1-2-20(30)28-14-6-7-17(15-28)29-23(25)21(24(26)31)22(27-29)16-10-12-19(13-11-16)32-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15,25H2,(H2,26,31)/t17-/m1/s1
Affinity DataIC50: 0.180nMAssay Description:TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM303543(US10138229, Example 54 | US10266513, Example 127 |...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C24H25N5O3/c1-2-20(30)28-14-6-7-17(15-28)29-23(25)21(24(26)31)22(27-29)16-10-12-19(13-11-16)32-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15,25H2,(H2,26,31)/t17-/m1/s1
Affinity DataIC50: 0.180nMAssay Description:BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM50521321(CHEMBL4442732)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C24H23F2N5O3/c1-2-20(32)30-11-3-4-16(13-30)31-23(27)21(24(28)33)22(29-31)14-5-8-17(9-6-14)34-19-10-7-15(25)12-18(19)26/h2,5-10,12,16H,1,3-4,11,13,27H2,(H2,28,33)/t16-/m1/s1
Affinity DataIC50: 0.25nMAssay Description:Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM377842(1-[(3S)-1-acryloyl piperidin-3-yl]-5-amino-3-[4-(2...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)C1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C24H23F2N5O3/c1-2-20(32)30-11-3-4-16(13-30)31-23(27)21(24(28)33)22(29-31)14-5-8-17(9-6-14)34-19-10-7-15(25)12-18(19)26/h2,5-10,12,16H,1,3-4,11,13,27H2,(H2,28,33)
Affinity DataIC50: 0.25nMAssay Description:TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM377842(1-[(3S)-1-acryloyl piperidin-3-yl]-5-amino-3-[4-(2...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)C1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C24H23F2N5O3/c1-2-20(32)30-11-3-4-16(13-30)31-23(27)21(24(28)33)22(29-31)14-5-8-17(9-6-14)34-19-10-7-15(25)12-18(19)26/h2,5-10,12,16H,1,3-4,11,13,27H2,(H2,28,33)
Affinity DataIC50: 0.25nMAssay Description:BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTranscription factor ETV6/Tyrosine-protein kinase receptor UFO(Homo sapiens (Human))
Shanghai University

Curated by ChEMBL
LigandPNGBDBM50531864(CHEMBL4524568)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc3CCN(CCc3c2)C2CCCC2)nc1NC1CCOCC1
Show InChI InChI=1S/C27H38N6O2/c1-2-23-26(29-20-11-15-35-16-12-20)32-27(24(31-23)25(28)34)30-21-8-7-18-9-13-33(14-10-19(18)17-21)22-5-3-4-6-22/h7-8,17,20,22H,2-6,9-16H2,1H3,(H2,28,34)(H2,29,30,32)
Affinity DataIC50: 0.300nMAssay Description:Inhibition of TEL/AXL (unknown origin) expressed in mouse BA/F3 cells assessed as growth inhibition after 72 hrs by SRB assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM377707(5-amino-1-(1-cyanopiperidin-3-yl)-3-(4-phenoxyphen...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)C1CCCN(C1)C#N
Show InChI InChI=1S/C22H22N6O2/c23-14-27-12-4-5-16(13-27)28-21(24)19(22(25)29)20(26-28)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13,24H2,(H2,25,29)
Affinity DataIC50: 0.370nMAssay Description:BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM377707(5-amino-1-(1-cyanopiperidin-3-yl)-3-(4-phenoxyphen...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)C1CCCN(C1)C#N
Show InChI InChI=1S/C22H22N6O2/c23-14-27-12-4-5-16(13-27)28-21(24)19(22(25)29)20(26-28)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13,24H2,(H2,25,29)
Affinity DataIC50: 0.370nMAssay Description:TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM50521322(CHEMBL4436118)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C1)C#N
Show InChI InChI=1S/C22H22N6O2/c23-14-27-12-4-5-16(13-27)28-21(24)19(22(25)29)20(26-28)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13,24H2,(H2,25,29)/t16-/m1/s1
Affinity DataIC50: 0.370nMAssay Description:Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM377839(5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-{(3R)-1-[(...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)C1CCCN(C1)C(=O)\C=C\C(F)F
Show InChI InChI=1S/C25H24ClF2N5O3/c26-16-5-9-19(10-6-16)36-18-7-3-15(4-8-18)23-22(25(30)35)24(29)33(31-23)17-2-1-13-32(14-17)21(34)12-11-20(27)28/h3-12,17,20H,1-2,13-14,29H2,(H2,30,35)/b12-11+
Affinity DataIC50: 0.380nMAssay Description:BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM377839(5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-{(3R)-1-[(...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)C1CCCN(C1)C(=O)\C=C\C(F)F
Show InChI InChI=1S/C25H24ClF2N5O3/c26-16-5-9-19(10-6-16)36-18-7-3-15(4-8-18)23-22(25(30)35)24(29)33(31-23)17-2-1-13-32(14-17)21(34)12-11-20(27)28/h3-12,17,20H,1-2,13-14,29H2,(H2,30,35)/b12-11+
Affinity DataIC50: 0.380nMAssay Description:TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM377831(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(phenylthio...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Sc2ccccc2)cc1)C1CCCN(C1)C#N
Show InChI InChI=1S/C22H22N6OS/c23-14-27-12-4-5-16(13-27)28-21(24)19(22(25)29)20(26-28)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13,24H2,(H2,25,29)
Affinity DataIC50: 0.400nMAssay Description:TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM377831(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(phenylthio...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Sc2ccccc2)cc1)C1CCCN(C1)C#N
Show InChI InChI=1S/C22H22N6OS/c23-14-27-12-4-5-16(13-27)28-21(24)19(22(25)29)20(26-28)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13,24H2,(H2,25,29)
Affinity DataIC50: 0.400nMAssay Description:BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM470355((R)-5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(3,4-di...)
Show SMILES Cc1ccc(Oc2ccc(cc2)-c2nn([C@@H]3CCCN(C3)C#N)c(N)c2C(N)=O)cc1C
Show InChI InChI=1S/C24H26N6O2/c1-15-5-8-20(12-16(15)2)32-19-9-6-17(7-10-19)22-21(24(27)31)23(26)30(28-22)18-4-3-11-29(13-18)14-25/h5-10,12,18H,3-4,11,13,26H2,1-2H3,(H2,27,31)/t18-/m1/s1
Affinity DataIC50: 0.400nMAssay Description:BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM377722(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(3,4-dimeth...)
Show SMILES Cc1ccc(Oc2ccc(cc2)-c2nn(C3CCCN(C3)C#N)c(N)c2C(N)=O)cc1C
Show InChI InChI=1S/C24H26N6O2/c1-15-5-8-20(12-16(15)2)32-19-9-6-17(7-10-19)22-21(24(27)31)23(26)30(28-22)18-4-3-11-29(13-18)14-25/h5-10,12,18H,3-4,11,13,26H2,1-2H3,(H2,27,31)
Affinity DataIC50: 0.400nMAssay Description:TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM50521317(CHEMBL4559065)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)[C@@H]1CCCN(C1)C(=O)\C=C\C(F)F
Show InChI InChI=1S/C25H23F4N5O3/c26-15-5-8-19(18(27)12-15)37-17-6-3-14(4-7-17)23-22(25(31)36)24(30)34(32-23)16-2-1-11-33(13-16)21(35)10-9-20(28)29/h3-10,12,16,20H,1-2,11,13,30H2,(H2,31,36)/b10-9+/t16-/m1/s1
Affinity DataIC50: 0.410nMAssay Description:Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM377850(5-amino-1-{(3R)-1-[(2E)-4,4-difluorobut-2-enoyl]pi...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)C1CCCN(C1)C(=O)\C=C\C(F)F
Show InChI InChI=1S/C25H23F4N5O3/c26-15-5-8-19(18(27)12-15)37-17-6-3-14(4-7-17)23-22(25(31)36)24(30)34(32-23)16-2-1-11-33(13-16)21(35)10-9-20(28)29/h3-10,12,16,20H,1-2,11,13,30H2,(H2,31,36)/b10-9+
Affinity DataIC50: 0.410nMAssay Description:BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM377850(5-amino-1-{(3R)-1-[(2E)-4,4-difluorobut-2-enoyl]pi...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)C1CCCN(C1)C(=O)\C=C\C(F)F
Show InChI InChI=1S/C25H23F4N5O3/c26-15-5-8-19(18(27)12-15)37-17-6-3-14(4-7-17)23-22(25(31)36)24(30)34(32-23)16-2-1-11-33(13-16)21(35)10-9-20(28)29/h3-10,12,16,20H,1-2,11,13,30H2,(H2,31,36)/b10-9+
Affinity DataIC50: 0.410nMAssay Description:TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM377734(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(3-fluoro-4...)
Show SMILES Cc1ccc(Oc2ccc(cc2)-c2nn(C3CCCN(C3)C#N)c(N)c2C(N)=O)cc1F
Show InChI InChI=1S/C23H23FN6O2/c1-14-4-7-18(11-19(14)24)32-17-8-5-15(6-9-17)21-20(23(27)31)22(26)30(28-21)16-3-2-10-29(12-16)13-25/h4-9,11,16H,2-3,10,12,26H2,1H3,(H2,27,31)
Affinity DataIC50: 0.430nMAssay Description:BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM377734(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(3-fluoro-4...)
Show SMILES Cc1ccc(Oc2ccc(cc2)-c2nn(C3CCCN(C3)C#N)c(N)c2C(N)=O)cc1F
Show InChI InChI=1S/C23H23FN6O2/c1-14-4-7-18(11-19(14)24)32-17-8-5-15(6-9-17)21-20(23(27)31)22(26)30(28-21)16-3-2-10-29(12-16)13-25/h4-9,11,16H,2-3,10,12,26H2,1H3,(H2,27,31)
Affinity DataIC50: 0.430nMAssay Description:TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProto-oncogene tyrosine-protein kinase ROS(Homo sapiens (Human))
Shenyang Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50512149(CHEMBL4470529)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCN(CCN(C)C)C1=O
Show InChI InChI=1S/C27H34ClN7O4S/c1-18(2)40(37,38)24-9-7-6-8-22(24)30-25-20(28)17-29-26(32-25)31-21-11-10-19(16-23(21)39-5)35-15-14-34(27(35)36)13-12-33(3)4/h6-11,16-18H,12-15H2,1-5H3,(H2,29,30,31,32)
Affinity DataIC50: 0.430nMAssay Description:Inhibition of N-terminal GST-tagged human ROS1 cytoplasmic domain (1883 to 2347 residues) expressed in Baculovirus expression system using IRS1 as su...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM377754(5-amino-1-(1-cyanopiperidin-3-yl)- 3-[4-(3-methoxy...)
Show SMILES COc1cccc(Oc2ccc(cc2)-c2nn(C3CCCN(C3)C#N)c(N)c2C(N)=O)c1
Show InChI InChI=1S/C23H24N6O3/c1-31-18-5-2-6-19(12-18)32-17-9-7-15(8-10-17)21-20(23(26)30)22(25)29(27-21)16-4-3-11-28(13-16)14-24/h2,5-10,12,16H,3-4,11,13,25H2,1H3,(H2,26,30)
Affinity DataIC50: 0.440nMAssay Description:TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM377754(5-amino-1-(1-cyanopiperidin-3-yl)- 3-[4-(3-methoxy...)
Show SMILES COc1cccc(Oc2ccc(cc2)-c2nn(C3CCCN(C3)C#N)c(N)c2C(N)=O)c1
Show InChI InChI=1S/C23H24N6O3/c1-31-18-5-2-6-19(12-18)32-17-9-7-15(8-10-17)21-20(23(26)30)22(25)29(27-21)16-4-3-11-28(13-16)14-24/h2,5-10,12,16H,3-4,11,13,25H2,1H3,(H2,26,30)
Affinity DataIC50: 0.440nMAssay Description:BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM377827(5-amino-1-[(3R*,6S*)-1-cyano-6-methylpiperidin-3-y...)
Show SMILES C[C@H]1CC[C@H](CN1C#N)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccc(F)cc2F)cc1
Show InChI InChI=1S/C23H22F2N6O2/c1-13-2-6-16(11-30(13)12-26)31-22(27)20(23(28)32)21(29-31)14-3-7-17(8-4-14)33-19-9-5-15(24)10-18(19)25/h3-5,7-10,13,16H,2,6,11,27H2,1H3,(H2,28,32)/t13-,16+/m0/s1
Affinity DataIC50: 0.460nMAssay Description:BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM377827(5-amino-1-[(3R*,6S*)-1-cyano-6-methylpiperidin-3-y...)
Show SMILES C[C@H]1CC[C@H](CN1C#N)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccc(F)cc2F)cc1
Show InChI InChI=1S/C23H22F2N6O2/c1-13-2-6-16(11-30(13)12-26)31-22(27)20(23(28)32)21(29-31)14-3-7-17(8-4-14)33-19-9-5-15(24)10-18(19)25/h3-5,7-10,13,16H,2,6,11,27H2,1H3,(H2,28,32)/t13-,16+/m0/s1
Affinity DataIC50: 0.460nMAssay Description:TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM470491(1-[(3R)-1-acryloylpiperidin-3-yl]-5-amino-3-{4-[(5...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ncc(Cl)cc2F)cc1)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C23H22ClFN6O3/c1-2-18(32)30-9-3-4-15(12-30)31-21(26)19(22(27)33)20(29-31)13-5-7-16(8-6-13)34-23-17(25)10-14(24)11-28-23/h2,5-8,10-11,15H,1,3-4,9,12,26H2,(H2,27,33)/t15-/m1/s1
Affinity DataIC50: 0.480nMAssay Description:BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM377859(1-[(3R)-1-acryloyl piperidin-3-yl]-5-amino-3-{4-[(...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ncc(Cl)cc2F)cc1)C1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C23H22ClFN6O3/c1-2-18(32)30-9-3-4-15(12-30)31-21(26)19(22(27)33)20(29-31)13-5-7-16(8-6-13)34-23-17(25)10-14(24)11-28-23/h2,5-8,10-11,15H,1,3-4,9,12,26H2,(H2,27,33)
Affinity DataIC50: 0.480nMAssay Description:TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetPantetheinase(Homo sapiens (Human))
Pfizer Inc

US Patent
LigandPNGBDBM394655(US10308615, Example 12 | preparation of {2-[(pyrid...)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)c1cnc(NCc2cccnc2)nc1
Show InChI InChI=1S/C18H13F3N4O/c19-18(20,21)15-5-1-4-13(7-15)16(26)14-10-24-17(25-11-14)23-9-12-3-2-6-22-8-12/h1-8,10-11H,9H2,(H,23,24,25)
Affinity DataIC50: 0.5nMAssay Description:The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-ter...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetFibroblast growth factor receptor 1(Homo sapiens (Human))
Chinese Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50468395(CHEMBL4294625)
Show SMILES CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(cc4)C4CCN(CCO)CC4)c3)c(OCCO)cc12
Show InChI InChI=1S/C31H35N5O6/c1-32-31(40)36-13-9-24-18-28(27(20-26(24)36)41-17-16-38)42-25-6-10-33-29(19-25)34-30(39)23-4-2-21(3-5-23)22-7-11-35(12-8-22)14-15-37/h2-6,9-10,13,18-20,22,37-38H,7-8,11-12,14-17H2,1H3,(H,32,40)(H,33,34,39)
Affinity DataIC50: 0.5nMAssay Description:Inhibition of human N-terminal GST-tagged FGFR1 (398 to 822 residues) cytoplasmic domain expressed in baculovirus expression system after 60 mins by ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetFibroblast growth factor receptor 3(Homo sapiens (Human))
Chinese Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50468395(CHEMBL4294625)
Show SMILES CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(cc4)C4CCN(CCO)CC4)c3)c(OCCO)cc12
Show InChI InChI=1S/C31H35N5O6/c1-32-31(40)36-13-9-24-18-28(27(20-26(24)36)41-17-16-38)42-25-6-10-33-29(19-25)34-30(39)23-4-2-21(3-5-23)22-7-11-35(12-8-22)14-15-37/h2-6,9-10,13,18-20,22,37-38H,7-8,11-12,14-17H2,1H3,(H,32,40)(H,33,34,39)
Affinity DataIC50: 0.5nMAssay Description:Inhibition of human N-terminal GST-tagged FGFR3 (436 to 806 residues) cytoplasmic domain expressed in baculovirus expression system after 60 mins by ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetFibroblast growth factor receptor 2(Homo sapiens (Human))
Chinese Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50468395(CHEMBL4294625)
Show SMILES CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(cc4)C4CCN(CCO)CC4)c3)c(OCCO)cc12
Show InChI InChI=1S/C31H35N5O6/c1-32-31(40)36-13-9-24-18-28(27(20-26(24)36)41-17-16-38)42-25-6-10-33-29(19-25)34-30(39)23-4-2-21(3-5-23)22-7-11-35(12-8-22)14-15-37/h2-6,9-10,13,18-20,22,37-38H,7-8,11-12,14-17H2,1H3,(H,32,40)(H,33,34,39)
Affinity DataIC50: 0.5nMAssay Description:Inhibition of human N-terminal GST-tagged FGFR2 (399 to 821 residues) cytoplasmic domain expressed in baculovirus expression system after 60 mins by ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM377778((R)-5-amino-3-(4-(2-chlorobenzyl)phenyl)-1-(1-cyan...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Cc2ccccc2Cl)cc1)[C@@H]1CCCN(C1)C#N
Show InChI InChI=1S/C23H23ClN6O/c24-19-6-2-1-4-17(19)12-15-7-9-16(10-8-15)21-20(23(27)31)22(26)30(28-21)18-5-3-11-29(13-18)14-25/h1-2,4,6-10,18H,3,5,11-13,26H2,(H2,27,31)/t18-/m1/s1
Affinity DataIC50: 0.540nMAssay Description:TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

Curated by ChEMBL
LigandPNGBDBM377778((R)-5-amino-3-(4-(2-chlorobenzyl)phenyl)-1-(1-cyan...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Cc2ccccc2Cl)cc1)[C@@H]1CCCN(C1)C#N
Show InChI InChI=1S/C23H23ClN6O/c24-19-6-2-1-4-17(19)12-15-7-9-16(10-8-15)21-20(23(27)31)22(26)30(28-21)18-5-3-11-29(13-18)14-25/h1-2,4,6-10,18H,3,5,11-13,26H2,(H2,27,31)/t18-/m1/s1
Affinity DataIC50: 0.540nMAssay Description:BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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