Compile Data Set for Download or QSAR
Found 20 Enz. Inhib. hit(s) with all data for entry = 50011291
TargetLeucine-rich repeat serine/threonine-protein kinase 2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50448118(CHEMBL3122113 | US10590114, No. 80 | US11111235, N...)
Show SMILES CNc1nc(Nc2cn(nc2C)C(C)(C)C#N)ncc1C(F)(F)F
Show InChI InChI=1S/C14H16F3N7/c1-8-10(6-24(23-8)13(2,3)7-18)21-12-20-5-9(14(15,16)17)11(19-4)22-12/h5-6H,1-4H3,(H2,19,20,21,22)
Affinity DataKi:  0.600nMAssay Description:Inhibition of LRRK2 G2019S mutant (unknown origin)More data for this Ligand-Target Pair
TargetLeucine-rich repeat serine/threonine-protein kinase 2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50398668(CHEMBL2178134 | US8802674, 256)
Show SMILES CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)N2CCOCC2)ncc1C(F)(F)F
Show InChI InChI=1S/C19H21F4N5O3/c1-3-24-16-12(19(21,22)23)10-25-18(27-16)26-14-9-13(20)11(8-15(14)30-2)17(29)28-4-6-31-7-5-28/h8-10H,3-7H2,1-2H3,(H2,24,25,26,27)
Affinity DataKi:  1nMAssay Description:Inhibition of LRRK2 G2019S mutant (unknown origin)More data for this Ligand-Target Pair
TargetAndrogen receptor(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50432188(CHEMBL2346976)
Show SMILES CC(=O)N1CCN(CCOc2ccc(cc2)C2CCN(CC2)C2=Nn3c(CC2)nnc3C(F)(F)F)CC1
Show InChI InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3
Affinity DataKi:  2.20E+3nMAssay Description:Inhibition of full length androgen receptor (unknown origin)More data for this Ligand-Target Pair
TargetAndrogen receptor(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50432188(CHEMBL2346976)
Show SMILES CC(=O)N1CCN(CCOc2ccc(cc2)C2CCN(CC2)C2=Nn3c(CC2)nnc3C(F)(F)F)CC1
Show InChI InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3
Affinity DataKi:  5.00E+3nMAssay Description:Inhibition of androgen receptor LBD domain (unknown origin)More data for this Ligand-Target Pair
TargetLeucine-rich repeat serine/threonine-protein kinase 2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM257207(US9493440, 51)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1cc(ncn1)-c1n[nH]c2ccc(OC3(C)CC3)cc12
Affinity DataIC50: 0.800nMAssay Description:Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system usi...More data for this Ligand-Target Pair
TargetAurora kinase A(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50277545(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
Affinity DataIC50: 1.20nMAssay Description:Inhibition of Aurora A (unknown origin)More data for this Ligand-Target Pair
TargetTyrosine-protein kinase JAK3(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50234898(CHEMBL4068357 | D3RKN_91)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)N1CCCC1
Show InChI InChI=1S/C18H26N6O/c1-13-6-10-24(18(25)23-8-3-4-9-23)11-15(13)22(2)17-14-5-7-19-16(14)20-12-21-17/h5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,19,20,21)/t13-,15+/m1/s1
Affinity DataIC50: 2.80nMAssay Description:Inhibition of human JAK3 using FITC-KGGEEEEYFELVKK as substrate by caliper microfluidic mobility shift assayMore data for this Ligand-Target Pair
TargetB-cell lymphoma 6 protein(Homo sapiens)
TBA

Curated by ChEMBL
LigandPNGBDBM50546198(CHEMBL4795171)
Show SMILES CNC(=O)COc1cc2cc(Nc3nc(ncc3Cl)N3C[C@@H](C)C[C@@H](C)C3)cc(OC)c2n(C)c1=O
Show InChI InChI=1S/C25H31ClN6O4/c1-14-6-15(2)12-32(11-14)25-28-10-18(26)23(30-25)29-17-7-16-8-20(36-13-21(33)27-3)24(34)31(4)22(16)19(9-17)35-5/h7-10,14-15H,6,11-13H2,1-5H3,(H,27,33)(H,28,29,30)/t14-,15+
Affinity DataIC50: 3nMAssay Description:Inhibition of BCOR peptide binding to BCL6 BTB domain (5 to 129 residues) C8Q/C67R/C84N triple mutant (unknown origin) expressed in Escherichia coli ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetB-cell lymphoma 6 protein(Homo sapiens)
TBA

Curated by ChEMBL
LigandPNGBDBM50546197(CHEMBL4755229)
Show SMILES CNC(=O)COc1cc2cc(Nc3nc(ncc3Cl)N3CCC(CC3)C(=O)N(C)C)cc(OC)c2n(C)c1=O
Show InChI InChI=1S/C26H32ClN7O5/c1-28-21(35)14-39-20-11-16-10-17(12-19(38-5)22(16)33(4)25(20)37)30-23-18(27)13-29-26(31-23)34-8-6-15(7-9-34)24(36)32(2)3/h10-13,15H,6-9,14H2,1-5H3,(H,28,35)(H,29,30,31)
Affinity DataIC50: 3nMAssay Description:Inhibition of BCOR peptide binding to BCL6 BTB domain (5 to 129 residues) C8Q/C67R/C84N triple mutant (unknown origin) expressed in Escherichia coli ...More data for this Ligand-Target Pair
TargetLeucine-rich repeat serine/threonine-protein kinase 2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM482157(BDBM50379529 | LRRK2-IN-1 | US11370796, Compound L...)
Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)C(=O)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C31H38N8O3/c1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34)
Affinity DataIC50: 6nMAssay Description:Inhibition of GST-LRRK2 (1326 to 2527 residues) G2019S mutant (unknown origin) expressed in HEK293 cells incubated for 15 mins by cerenkov counting m...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase JAK2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50234898(CHEMBL4068357 | D3RKN_91)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)N1CCCC1
Show InChI InChI=1S/C18H26N6O/c1-13-6-10-24(18(25)23-8-3-4-9-23)11-15(13)22(2)17-14-5-7-19-16(14)20-12-21-17/h5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,19,20,21)/t13-,15+/m1/s1
Affinity DataIC50: 7.10nMAssay Description:Inhibition of human JAK2 using FITC-KGGEEEEYFELVKK as substrate by caliper microfluidic mobility shift assayMore data for this Ligand-Target Pair
TargetTyrosine-protein kinase JAK1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50234898(CHEMBL4068357 | D3RKN_91)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)N1CCCC1
Show InChI InChI=1S/C18H26N6O/c1-13-6-10-24(18(25)23-8-3-4-9-23)11-15(13)22(2)17-14-5-7-19-16(14)20-12-21-17/h5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,19,20,21)/t13-,15+/m1/s1
Affinity DataIC50: 7.5nMAssay Description:Inhibition of human JAK1 using 5FAM-KKSRGDYMTMQID as substrate by caliper microfluidic mobility shift assayMore data for this Ligand-Target Pair
TargetNon-receptor tyrosine-protein kinase TYK2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50234898(CHEMBL4068357 | D3RKN_91)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)N1CCCC1
Show InChI InChI=1S/C18H26N6O/c1-13-6-10-24(18(25)23-8-3-4-9-23)11-15(13)22(2)17-14-5-7-19-16(14)20-12-21-17/h5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,19,20,21)/t13-,15+/m1/s1
Affinity DataIC50: 128nMAssay Description:Inhibition of human TYK2 using 5FAM-KKSRGDYMTMQID as substrate by caliper microfluidic mobility shift assayMore data for this Ligand-Target Pair
TargetAndrogen receptor(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50432188(CHEMBL2346976)
Show SMILES CC(=O)N1CCN(CCOc2ccc(cc2)C2CCN(CC2)C2=Nn3c(CC2)nnc3C(F)(F)F)CC1
Show InChI InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3
Affinity DataIC50: 1.78E+3nMAssay Description:Induction of androgen receptor degradation in human LNCaP cellsMore data for this Ligand-Target Pair
TargetB-cell lymphoma 6 protein(Homo sapiens)
TBA

Curated by ChEMBL
LigandPNGBDBM50546199(CHEMBL4751268)
Show SMILES Cc1cc(C)n(n1)-c1ncc(Cl)c(Nc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C15H13Cl2N5/c1-9-7-10(2)22(21-9)15-18-8-13(17)14(20-15)19-12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H,18,19,20)
Affinity DataIC50: 1.80E+4nMAssay Description:Inhibition of BCL6 BTB domain (5 to 129 residues) C8Q/C67R/C84N triple mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells using 5-...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetBaculoviral IAP repeat-containing protein 2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50546196(CHEBI:47922 | CHEMBL2048500)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)OC
Show InChI InChI=1S/C33H44N4O5/c1-22(34-2)30(38)35-28(25-18-11-6-12-19-25)32(40)37-21-13-20-26(37)31(39)36-29(33(41)42-3)27(23-14-7-4-8-15-23)24-16-9-5-10-17-24/h4-5,7-10,14-17,22,25-29,34H,6,11-13,18-21H2,1-3H3,(H,35,38)(H,36,39)/t22-,26-,28-,29-/m0/s1
Affinity DataKd:  6nMAssay Description:Binding affinity to c-IAP1-BIR3 (unknown origin) (124 to 240 residues) expressed in Escherichia coli BL21-Gold (DE3) by surface plasmon resonance ass...More data for this Ligand-Target Pair
TargetE3 ubiquitin-protein ligase XIAP(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50546196(CHEBI:47922 | CHEMBL2048500)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)OC
Show InChI InChI=1S/C33H44N4O5/c1-22(34-2)30(38)35-28(25-18-11-6-12-19-25)32(40)37-21-13-20-26(37)31(39)36-29(33(41)42-3)27(23-14-7-4-8-15-23)24-16-9-5-10-17-24/h4-5,7-10,14-17,22,25-29,34H,6,11-13,18-21H2,1-3H3,(H,35,38)(H,36,39)/t22-,26-,28-,29-/m0/s1
Affinity DataKd:  16nMAssay Description:Binding affinity to XIAP-BIR3 (unknown origin) (124 to 240 residues) expressed in Escherichia coli BL21-Gold (DE3) by surface plasmon resonance assayMore data for this Ligand-Target Pair
TargetAndrogen receptor(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50529667(CHEMBL4444904 | US10806720, Compound 11 | US112305...)
Show SMILES C[C@](O)(Cn1ccc2cc(F)ccc12)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H15F4N3O2/c1-19(29,11-27-7-6-12-8-14(21)3-5-17(12)27)18(28)26-15-4-2-13(10-25)16(9-15)20(22,23)24/h2-9,29H,11H2,1H3,(H,26,28)/t19-/m0/s1
Affinity DataKd:  1.30E+3nMAssay Description:Inhibition of androgen receptor AF1 domain (141 to 486 residues) (unknown origin) incubated for 30 mins by steady-state fluorescence emission spectro...More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50546194(CHEMBL4755961)
Show SMILES CC(C)=CCC\C(C)=C\Cc1c(O)c(CC=C(C)C)c2OC34C5CC(C=C3C(=O)c2c1O)C(=O)C4(C\C=C(/C)C(O)=O)OC5(C)C
Show InChI InChI=1S/C38H46O8/c1-20(2)10-9-11-22(5)13-15-25-30(39)26(14-12-21(3)4)33-29(31(25)40)32(41)27-18-24-19-28-36(7,8)46-37(34(24)42,38(27,28)45-33)17-16-23(6)35(43)44/h10,12-13,16,18,24,28,39-40H,9,11,14-15,17,19H2,1-8H3,(H,43,44)/b22-13+,23-16+
Affinity DataKd:  182nMAssay Description:Binding affinity to EZH2 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50546195(CHEMBL4777537)
Show SMILES CCOCCNC(=O)C(\C)=C\CC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)c(C\C=C(/C)CCC=C(C)C)c(O)c(CC=C(C)C)c5OC134)C2=O
Show InChI InChI=1S/C42H55NO8/c1-10-49-21-20-43-39(48)27(7)18-19-41-38(47)28-22-31-36(46)33-35(45)29(17-15-26(6)13-11-12-24(2)3)34(44)30(16-14-25(4)5)37(33)50-42(31,41)32(23-28)40(8,9)51-41/h12,14-15,18,22,28,32,44-45H,10-11,13,16-17,19-21,23H2,1-9H3,(H,43,48)/b26-15+,27-18+
Affinity DataKd:  116nMAssay Description:Binding affinity to EZH2 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid