Found 27 hits Enz. Inhib. hit(s) with all data for entry = 50002861 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 |
|---|
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50463838
(CHEMBL4238926)Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2 |TLB:13:14:22:17.18.19,12:13:22.16.17:19,THB:15:16:19:23.14.13,15:14:22.16.17:19,13:18:22:23.15.14,(62.43,-6.04,;61.1,-6.81,;61.1,-8.35,;59.76,-6.04,;59.75,-4.49,;58.42,-3.73,;57.08,-4.5,;55.61,-4.03,;54.71,-5.28,;55.62,-6.53,;57.09,-6.04,;58.42,-6.82,;58.42,-8.36,;57.14,-9.21,;57.12,-10.75,;56.11,-12.03,;54.69,-11.48,;54.69,-9.88,;55.72,-8.64,;54.38,-9.11,;54.39,-10.61,;53.04,-9.84,;53.19,-11.89,;55.71,-11.09,)| Show InChI InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22) | PDB
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Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal His-tagged JAK3 catalytic domain (795 to 1124 residues) expressed in baculovirus expression system using B... |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50463838
(CHEMBL4238926)Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2 |TLB:13:14:22:17.18.19,12:13:22.16.17:19,THB:15:16:19:23.14.13,15:14:22.16.17:19,13:18:22:23.15.14,(62.43,-6.04,;61.1,-6.81,;61.1,-8.35,;59.76,-6.04,;59.75,-4.49,;58.42,-3.73,;57.08,-4.5,;55.61,-4.03,;54.71,-5.28,;55.62,-6.53,;57.09,-6.04,;58.42,-6.82,;58.42,-8.36,;57.14,-9.21,;57.12,-10.75,;56.11,-12.03,;54.69,-11.48,;54.69,-9.88,;55.72,-8.64,;54.38,-9.11,;54.39,-10.61,;53.04,-9.84,;53.19,-11.89,;55.71,-11.09,)| Show InChI InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22) | PDB
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Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal GST-tagged JAK1 catalytic domain (850 to 1154 residues) expressed in baculovirus expression system using B... |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50463842
(CHEMBL4246788)Show SMILES COC12CC3CC(C1)C(Nc1c(cnc4[nH]ccc14)C(N)=O)C(C3)C2 |TLB:5:4:24:7.6.8,5:6:3.4.23:24,THB:8:6:3:23.22.24,8:22:3:7.5.6,9:8:3.4.23:24,(18.96,-21.75,;18.96,-23.29,;20.3,-24.06,;19.11,-25.34,;20.61,-24.93,;22.03,-25.48,;23.04,-24.2,;21.63,-24.54,;23.06,-22.66,;24.34,-21.81,;24.34,-20.27,;25.68,-19.49,;25.67,-17.94,;24.33,-17.18,;23,-17.96,;21.53,-17.49,;20.63,-18.74,;21.54,-19.98,;23,-19.5,;27.01,-20.26,;28.34,-19.49,;27.01,-21.8,;21.64,-22.09,;20.6,-23.33,;20.3,-22.56,)| Show InChI InChI=1S/C19H24N4O2/c1-25-19-6-10-4-11(7-19)15(12(5-10)8-19)23-16-13-2-3-21-18(13)22-9-14(16)17(20)24/h2-3,9-12,15H,4-8H2,1H3,(H2,20,24)(H2,21,22,23) | PDB
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Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal His-tagged JAK3 catalytic domain (795 to 1124 residues) expressed in baculovirus expression system using B... |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50463838
(CHEMBL4238926)Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2 |TLB:13:14:22:17.18.19,12:13:22.16.17:19,THB:15:16:19:23.14.13,15:14:22.16.17:19,13:18:22:23.15.14,(62.43,-6.04,;61.1,-6.81,;61.1,-8.35,;59.76,-6.04,;59.75,-4.49,;58.42,-3.73,;57.08,-4.5,;55.61,-4.03,;54.71,-5.28,;55.62,-6.53,;57.09,-6.04,;58.42,-6.82,;58.42,-8.36,;57.14,-9.21,;57.12,-10.75,;56.11,-12.03,;54.69,-11.48,;54.69,-9.88,;55.72,-8.64,;54.38,-9.11,;54.39,-10.61,;53.04,-9.84,;53.19,-11.89,;55.71,-11.09,)| Show InChI InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22) | PDB
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Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal His-tagged JAK3 catalytic domain (795 to 1124 residues) expressed in baculovirus expression system using B... |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50463838
(CHEMBL4238926)Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2 |TLB:13:14:22:17.18.19,12:13:22.16.17:19,THB:15:16:19:23.14.13,15:14:22.16.17:19,13:18:22:23.15.14,(62.43,-6.04,;61.1,-6.81,;61.1,-8.35,;59.76,-6.04,;59.75,-4.49,;58.42,-3.73,;57.08,-4.5,;55.61,-4.03,;54.71,-5.28,;55.62,-6.53,;57.09,-6.04,;58.42,-6.82,;58.42,-8.36,;57.14,-9.21,;57.12,-10.75,;56.11,-12.03,;54.69,-11.48,;54.69,-9.88,;55.72,-8.64,;54.38,-9.11,;54.39,-10.61,;53.04,-9.84,;53.19,-11.89,;55.71,-11.09,)| Show InChI InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22) | PDB
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Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal His-tagged JAK2 catalytic domain (826 to 1132 residues) expressed in baculovirus expression system using B... |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50463839
(CHEMBL4249444)Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC(C2)CC1C3 |TLB:19:18:22:15.14.13,19:14:17.18.20:22,THB:13:14:17:20.21.22,13:21:17:15.19.14,12:13:17.18.20:22,(38.01,-5.93,;36.68,-6.7,;36.68,-8.24,;35.34,-5.93,;35.34,-4.38,;34,-3.62,;32.66,-4.4,;31.2,-3.93,;30.3,-5.18,;31.21,-6.42,;32.67,-5.94,;34.01,-6.71,;34.01,-8.25,;32.72,-9.1,;32.7,-10.64,;31.3,-10.99,;29.97,-10.5,;28.77,-11.78,;30.27,-11.37,;31.7,-11.93,;30.27,-9.77,;31.31,-8.53,;29.96,-9,)| Show InChI InChI=1S/C18H22N4O/c19-17(23)14-8-21-18-13(1-2-20-18)16(14)22-15-11-4-9-3-10(6-11)7-12(15)5-9/h1-2,8-12,15H,3-7H2,(H2,19,23)(H2,20,21,22) | PDB
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Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal His-tagged JAK3 catalytic domain (795 to 1124 residues) expressed in baculovirus expression system using B... |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50463843
(CHEMBL4247874)Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(F)(C3)C2 |TLB:13:14:22:17.18.19,12:13:22.16.17:19,THB:15:16:19:23.14.13,15:14:22.16.17:19,13:18:22:23.15.14,(13.58,-20.03,;12.25,-20.81,;12.25,-22.35,;10.91,-20.04,;10.91,-18.49,;9.57,-17.72,;8.23,-18.5,;6.77,-18.03,;5.87,-19.28,;6.78,-20.52,;8.24,-20.04,;9.57,-20.81,;9.57,-22.35,;8.29,-23.21,;8.27,-24.74,;7.26,-26.03,;5.84,-25.47,;5.84,-23.87,;6.88,-22.63,;5.53,-23.11,;5.54,-24.61,;4.2,-23.83,;4.34,-25.88,;6.87,-25.09,)| Show InChI InChI=1S/C18H21FN4O/c19-18-5-9-3-10(6-18)14(11(4-9)7-18)23-15-12-1-2-21-17(12)22-8-13(15)16(20)24/h1-2,8-11,14H,3-7H2,(H2,20,24)(H2,21,22,23) | PDB
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Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal His-tagged JAK3 catalytic domain (795 to 1124 residues) expressed in baculovirus expression system using B... |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50463841
(CHEMBL4241916)Show SMILES [H][C@]12CC[C@]([H])(C1)[C@@H](C2)Nc1c(cnc2[nH]ccc12)C(N)=O |r| Show InChI InChI=1S/C15H18N4O/c16-14(20)11-7-18-15-10(3-4-17-15)13(11)19-12-6-8-1-2-9(12)5-8/h3-4,7-9,12H,1-2,5-6H2,(H2,16,20)(H2,17,18,19)/t8-,9+,12+/m0/s1 | PDB
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Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal His-tagged JAK3 catalytic domain (795 to 1124 residues) expressed in baculovirus expression system using B... |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50463838
(CHEMBL4238926)Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2 |TLB:13:14:22:17.18.19,12:13:22.16.17:19,THB:15:16:19:23.14.13,15:14:22.16.17:19,13:18:22:23.15.14,(62.43,-6.04,;61.1,-6.81,;61.1,-8.35,;59.76,-6.04,;59.75,-4.49,;58.42,-3.73,;57.08,-4.5,;55.61,-4.03,;54.71,-5.28,;55.62,-6.53,;57.09,-6.04,;58.42,-6.82,;58.42,-8.36,;57.14,-9.21,;57.12,-10.75,;56.11,-12.03,;54.69,-11.48,;54.69,-9.88,;55.72,-8.64,;54.38,-9.11,;54.39,-10.61,;53.04,-9.84,;53.19,-11.89,;55.71,-11.09,)| Show InChI InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22) | PDB
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Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal GST-tagged JAK1 catalytic domain (850 to 1154 residues) expressed in baculovirus expression system using B... |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Non-receptor tyrosine-protein kinase TYK2
(Homo sapiens (Human)) | BDBM50463838
(CHEMBL4238926)Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2 |TLB:13:14:22:17.18.19,12:13:22.16.17:19,THB:15:16:19:23.14.13,15:14:22.16.17:19,13:18:22:23.15.14,(62.43,-6.04,;61.1,-6.81,;61.1,-8.35,;59.76,-6.04,;59.75,-4.49,;58.42,-3.73,;57.08,-4.5,;55.61,-4.03,;54.71,-5.28,;55.62,-6.53,;57.09,-6.04,;58.42,-6.82,;58.42,-8.36,;57.14,-9.21,;57.12,-10.75,;56.11,-12.03,;54.69,-11.48,;54.69,-9.88,;55.72,-8.64,;54.38,-9.11,;54.39,-10.61,;53.04,-9.84,;53.19,-11.89,;55.71,-11.09,)| Show InChI InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22) | PDB
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Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal GST-tagged TYK2 catalytic domain (871 to 1187 residues) expressed in baculovirus expression system using B... |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50463842
(CHEMBL4246788)Show SMILES COC12CC3CC(C1)C(Nc1c(cnc4[nH]ccc14)C(N)=O)C(C3)C2 |TLB:5:4:24:7.6.8,5:6:3.4.23:24,THB:8:6:3:23.22.24,8:22:3:7.5.6,9:8:3.4.23:24,(18.96,-21.75,;18.96,-23.29,;20.3,-24.06,;19.11,-25.34,;20.61,-24.93,;22.03,-25.48,;23.04,-24.2,;21.63,-24.54,;23.06,-22.66,;24.34,-21.81,;24.34,-20.27,;25.68,-19.49,;25.67,-17.94,;24.33,-17.18,;23,-17.96,;21.53,-17.49,;20.63,-18.74,;21.54,-19.98,;23,-19.5,;27.01,-20.26,;28.34,-19.49,;27.01,-21.8,;21.64,-22.09,;20.6,-23.33,;20.3,-22.56,)| Show InChI InChI=1S/C19H24N4O2/c1-25-19-6-10-4-11(7-19)15(12(5-10)8-19)23-16-13-2-3-21-18(13)22-9-14(16)17(20)24/h2-3,9-12,15H,4-8H2,1H3,(H2,20,24)(H2,21,22,23) | PDB
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Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal His-tagged JAK2 catalytic domain (826 to 1132 residues) expressed in baculovirus expression system using B... |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50463838
(CHEMBL4238926)Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2 |TLB:13:14:22:17.18.19,12:13:22.16.17:19,THB:15:16:19:23.14.13,15:14:22.16.17:19,13:18:22:23.15.14,(62.43,-6.04,;61.1,-6.81,;61.1,-8.35,;59.76,-6.04,;59.75,-4.49,;58.42,-3.73,;57.08,-4.5,;55.61,-4.03,;54.71,-5.28,;55.62,-6.53,;57.09,-6.04,;58.42,-6.82,;58.42,-8.36,;57.14,-9.21,;57.12,-10.75,;56.11,-12.03,;54.69,-11.48,;54.69,-9.88,;55.72,-8.64,;54.38,-9.11,;54.39,-10.61,;53.04,-9.84,;53.19,-11.89,;55.71,-11.09,)| Show InChI InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22) | PDB
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Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal His-tagged JAK2 catalytic domain (826 to 1132 residues) expressed in baculovirus expression system using B... |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50095984
(CHEMBL3593761)Show SMILES C[C@@H]1CCCC[C@@H]1Nc1c(cnc2[nH]ccc12)C(N)=O |r| Show InChI InChI=1S/C20H25N5O5/c1-2-11(12-6-4-3-5-7-12)9-29-20-23-17(21)14-18(24-20)25(10-22-14)19-16(28)15(27)13(8-26)30-19/h3-7,10-11,13,15-16,19,26-28H,2,8-9H2,1H3,(H2,21,23,24)/t11-,13-,15+,16+,19?/m1/s1 | PDB
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Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of JAK3 (unknown origin) |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50463842
(CHEMBL4246788)Show SMILES COC12CC3CC(C1)C(Nc1c(cnc4[nH]ccc14)C(N)=O)C(C3)C2 |TLB:5:4:24:7.6.8,5:6:3.4.23:24,THB:8:6:3:23.22.24,8:22:3:7.5.6,9:8:3.4.23:24,(18.96,-21.75,;18.96,-23.29,;20.3,-24.06,;19.11,-25.34,;20.61,-24.93,;22.03,-25.48,;23.04,-24.2,;21.63,-24.54,;23.06,-22.66,;24.34,-21.81,;24.34,-20.27,;25.68,-19.49,;25.67,-17.94,;24.33,-17.18,;23,-17.96,;21.53,-17.49,;20.63,-18.74,;21.54,-19.98,;23,-19.5,;27.01,-20.26,;28.34,-19.49,;27.01,-21.8,;21.64,-22.09,;20.6,-23.33,;20.3,-22.56,)| Show InChI InChI=1S/C19H24N4O2/c1-25-19-6-10-4-11(7-19)15(12(5-10)8-19)23-16-13-2-3-21-18(13)22-9-14(16)17(20)24/h2-3,9-12,15H,4-8H2,1H3,(H2,20,24)(H2,21,22,23) | PDB
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Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal GST-tagged JAK1 catalytic domain (850 to 1154 residues) expressed in baculovirus expression system using B... |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50463840
(CHEMBL4239361)Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC12CC3CC(CC(C3)C1)C2 |THB:18:17:14:20.19.21,18:19:16.17.22:14,21:19:16:22.13.14,21:13:16:20.18.19,12:13:16:20.18.19| Show InChI InChI=1S/C18H22N4O/c19-16(23)14-9-21-17-13(1-2-20-17)15(14)22-18-6-10-3-11(7-18)5-12(4-10)8-18/h1-2,9-12H,3-8H2,(H2,19,23)(H2,20,21,22) | PDB
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Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal His-tagged JAK3 catalytic domain (795 to 1124 residues) expressed in baculovirus expression system using B... |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50463839
(CHEMBL4249444)Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC(C2)CC1C3 |TLB:19:18:22:15.14.13,19:14:17.18.20:22,THB:13:14:17:20.21.22,13:21:17:15.19.14,12:13:17.18.20:22,(38.01,-5.93,;36.68,-6.7,;36.68,-8.24,;35.34,-5.93,;35.34,-4.38,;34,-3.62,;32.66,-4.4,;31.2,-3.93,;30.3,-5.18,;31.21,-6.42,;32.67,-5.94,;34.01,-6.71,;34.01,-8.25,;32.72,-9.1,;32.7,-10.64,;31.3,-10.99,;29.97,-10.5,;28.77,-11.78,;30.27,-11.37,;31.7,-11.93,;30.27,-9.77,;31.31,-8.53,;29.96,-9,)| Show InChI InChI=1S/C18H22N4O/c19-17(23)14-8-21-18-13(1-2-20-18)16(14)22-15-11-4-9-3-10(6-11)7-12(15)5-9/h1-2,8-12,15H,3-7H2,(H2,19,23)(H2,20,21,22) | PDB
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Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal His-tagged JAK2 catalytic domain (826 to 1132 residues) expressed in baculovirus expression system using B... |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50463843
(CHEMBL4247874)Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(F)(C3)C2 |TLB:13:14:22:17.18.19,12:13:22.16.17:19,THB:15:16:19:23.14.13,15:14:22.16.17:19,13:18:22:23.15.14,(13.58,-20.03,;12.25,-20.81,;12.25,-22.35,;10.91,-20.04,;10.91,-18.49,;9.57,-17.72,;8.23,-18.5,;6.77,-18.03,;5.87,-19.28,;6.78,-20.52,;8.24,-20.04,;9.57,-20.81,;9.57,-22.35,;8.29,-23.21,;8.27,-24.74,;7.26,-26.03,;5.84,-25.47,;5.84,-23.87,;6.88,-22.63,;5.53,-23.11,;5.54,-24.61,;4.2,-23.83,;4.34,-25.88,;6.87,-25.09,)| Show InChI InChI=1S/C18H21FN4O/c19-18-5-9-3-10(6-18)14(11(4-9)7-18)23-15-12-1-2-21-17(12)22-8-13(15)16(20)24/h1-2,8-11,14H,3-7H2,(H2,20,24)(H2,21,22,23) | PDB
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Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal His-tagged JAK2 catalytic domain (826 to 1132 residues) expressed in baculovirus expression system using B... |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50463839
(CHEMBL4249444)Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC(C2)CC1C3 |TLB:19:18:22:15.14.13,19:14:17.18.20:22,THB:13:14:17:20.21.22,13:21:17:15.19.14,12:13:17.18.20:22,(38.01,-5.93,;36.68,-6.7,;36.68,-8.24,;35.34,-5.93,;35.34,-4.38,;34,-3.62,;32.66,-4.4,;31.2,-3.93,;30.3,-5.18,;31.21,-6.42,;32.67,-5.94,;34.01,-6.71,;34.01,-8.25,;32.72,-9.1,;32.7,-10.64,;31.3,-10.99,;29.97,-10.5,;28.77,-11.78,;30.27,-11.37,;31.7,-11.93,;30.27,-9.77,;31.31,-8.53,;29.96,-9,)| Show InChI InChI=1S/C18H22N4O/c19-17(23)14-8-21-18-13(1-2-20-18)16(14)22-15-11-4-9-3-10(6-11)7-12(15)5-9/h1-2,8-12,15H,3-7H2,(H2,19,23)(H2,20,21,22) | PDB
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Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal GST-tagged JAK1 catalytic domain (850 to 1154 residues) expressed in baculovirus expression system using B... |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50463841
(CHEMBL4241916)Show SMILES [H][C@]12CC[C@]([H])(C1)[C@@H](C2)Nc1c(cnc2[nH]ccc12)C(N)=O |r| Show InChI InChI=1S/C15H18N4O/c16-14(20)11-7-18-15-10(3-4-17-15)13(11)19-12-6-8-1-2-9(12)5-8/h3-4,7-9,12H,1-2,5-6H2,(H2,16,20)(H2,17,18,19)/t8-,9+,12+/m0/s1 | PDB
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Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal His-tagged JAK2 catalytic domain (826 to 1132 residues) expressed in baculovirus expression system using B... |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair | |
JAK3/JAK1
(Homo sapiens (Human)) | BDBM50463838
(CHEMBL4238926)Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2 |TLB:13:14:22:17.18.19,12:13:22.16.17:19,THB:15:16:19:23.14.13,15:14:22.16.17:19,13:18:22:23.15.14,(62.43,-6.04,;61.1,-6.81,;61.1,-8.35,;59.76,-6.04,;59.75,-4.49,;58.42,-3.73,;57.08,-4.5,;55.61,-4.03,;54.71,-5.28,;55.62,-6.53,;57.09,-6.04,;58.42,-6.82,;58.42,-8.36,;57.14,-9.21,;57.12,-10.75,;56.11,-12.03,;54.69,-11.48,;54.69,-9.88,;55.72,-8.64,;54.38,-9.11,;54.39,-10.61,;53.04,-9.84,;53.19,-11.89,;55.71,-11.09,)| Show InChI InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22) | PDB
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| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1/JAK3 in human PBMC assessed as reduction in IL-2-induced T cell proliferation after 3 days by alamar blue assay |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50463843
(CHEMBL4247874)Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(F)(C3)C2 |TLB:13:14:22:17.18.19,12:13:22.16.17:19,THB:15:16:19:23.14.13,15:14:22.16.17:19,13:18:22:23.15.14,(13.58,-20.03,;12.25,-20.81,;12.25,-22.35,;10.91,-20.04,;10.91,-18.49,;9.57,-17.72,;8.23,-18.5,;6.77,-18.03,;5.87,-19.28,;6.78,-20.52,;8.24,-20.04,;9.57,-20.81,;9.57,-22.35,;8.29,-23.21,;8.27,-24.74,;7.26,-26.03,;5.84,-25.47,;5.84,-23.87,;6.88,-22.63,;5.53,-23.11,;5.54,-24.61,;4.2,-23.83,;4.34,-25.88,;6.87,-25.09,)| Show InChI InChI=1S/C18H21FN4O/c19-18-5-9-3-10(6-18)14(11(4-9)7-18)23-15-12-1-2-21-17(12)22-8-13(15)16(20)24/h1-2,8-11,14H,3-7H2,(H2,20,24)(H2,21,22,23) | PDB
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Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal GST-tagged JAK1 catalytic domain (850 to 1154 residues) expressed in baculovirus expression system using B... |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50463841
(CHEMBL4241916)Show SMILES [H][C@]12CC[C@]([H])(C1)[C@@H](C2)Nc1c(cnc2[nH]ccc12)C(N)=O |r| Show InChI InChI=1S/C15H18N4O/c16-14(20)11-7-18-15-10(3-4-17-15)13(11)19-12-6-8-1-2-9(12)5-8/h3-4,7-9,12H,1-2,5-6H2,(H2,16,20)(H2,17,18,19)/t8-,9+,12+/m0/s1 | PDB
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| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal GST-tagged JAK1 catalytic domain (850 to 1154 residues) expressed in baculovirus expression system using B... |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50095984
(CHEMBL3593761)Show SMILES C[C@@H]1CCCC[C@@H]1Nc1c(cnc2[nH]ccc12)C(N)=O |r| Show InChI InChI=1S/C20H25N5O5/c1-2-11(12-6-4-3-5-7-12)9-29-20-23-17(21)14-18(24-20)25(10-22-14)19-16(28)15(27)13(8-26)30-19/h3-7,10-11,13,15-16,19,26-28H,2,8-9H2,1H3,(H2,21,23,24)/t11-,13-,15+,16+,19?/m1/s1 | PDB
Reactome pathway
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| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 (unknown origin) |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50095984
(CHEMBL3593761)Show SMILES C[C@@H]1CCCC[C@@H]1Nc1c(cnc2[nH]ccc12)C(N)=O |r| Show InChI InChI=1S/C20H25N5O5/c1-2-11(12-6-4-3-5-7-12)9-29-20-23-17(21)14-18(24-20)25(10-22-14)19-16(28)15(27)13(8-26)30-19/h3-7,10-11,13,15-16,19,26-28H,2,8-9H2,1H3,(H2,21,23,24)/t11-,13-,15+,16+,19?/m1/s1 | PDB
Reactome pathway
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| n/a | n/a | 47 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of JAK1 (unknown origin) |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK1
(Homo sapiens (Human)) | BDBM50463840
(CHEMBL4239361)Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC12CC3CC(CC(C3)C1)C2 |THB:18:17:14:20.19.21,18:19:16.17.22:14,21:19:16:22.13.14,21:13:16:20.18.19,12:13:16:20.18.19| Show InChI InChI=1S/C18H22N4O/c19-16(23)14-9-21-17-13(1-2-20-17)15(14)22-18-6-10-3-11(7-18)5-12(4-10)8-18/h1-2,9-12H,3-8H2,(H2,19,23)(H2,20,21,22) | PDB
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| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal GST-tagged JAK1 catalytic domain (850 to 1154 residues) expressed in baculovirus expression system using B... |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50463840
(CHEMBL4239361)Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC12CC3CC(CC(C3)C1)C2 |THB:18:17:14:20.19.21,18:19:16.17.22:14,21:19:16:22.13.14,21:13:16:20.18.19,12:13:16:20.18.19| Show InChI InChI=1S/C18H22N4O/c19-16(23)14-9-21-17-13(1-2-20-17)15(14)22-18-6-10-3-11(7-18)5-12(4-10)8-18/h1-2,9-12H,3-8H2,(H2,19,23)(H2,20,21,22) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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DrugBank
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal His-tagged JAK2 catalytic domain (826 to 1132 residues) expressed in baculovirus expression system using B... |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50463838
(CHEMBL4238926)Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2 |TLB:13:14:22:17.18.19,12:13:22.16.17:19,THB:15:16:19:23.14.13,15:14:22.16.17:19,13:18:22:23.15.14,(62.43,-6.04,;61.1,-6.81,;61.1,-8.35,;59.76,-6.04,;59.75,-4.49,;58.42,-3.73,;57.08,-4.5,;55.61,-4.03,;54.71,-5.28,;55.62,-6.53,;57.09,-6.04,;58.42,-6.82,;58.42,-8.36,;57.14,-9.21,;57.12,-10.75,;56.11,-12.03,;54.69,-11.48,;54.69,-9.88,;55.72,-8.64,;54.38,-9.11,;54.39,-10.61,;53.04,-9.84,;53.19,-11.89,;55.71,-11.09,)| Show InChI InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 248 | n/a | n/a | n/a | n/a | n/a | n/a |
Astellas Pharma Inc.
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 in human TF1 cells assessed as reduction in EPO-induced cell proliferation after 2 days by alamar blue assay |
Bioorg Med Chem 26: 4971-4983 (2018)
Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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