Found 479 hits of ic50 for UniProtKB: P42681 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kcal/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458182
(US10752615, Compound 75)Show SMILES Cn1nccc1-c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wU:23.26,25.29,(3.78,1.5,;5.11,2.27,;6.58,1.8,;7.48,3.04,;6.58,4.29,;5.11,3.81,;3.78,4.58,;3.78,6.12,;2.31,6.6,;1.41,5.35,;2.31,4.11,;-.13,5.35,;-.9,6.68,;-.9,4.02,;-2.44,4.02,;-3.35,5.26,;-4.81,4.79,;-6.15,5.56,;-7.48,4.79,;-7.48,3.25,;-6.15,2.48,;-4.81,3.25,;-3.35,2.77,;-2.95,1.28,;-1.62,.51,;-2.39,-.82,;-3.72,-.05,;-.92,-1.3,;-.92,-2.84,;-2.39,-3.31,;-3.29,-2.07,;-2.78,-4.8,;-1.7,-5.89,;-4.27,-5.2,;-4.67,-6.68,)| Show InChI InChI=1S/C26H26N6O2S/c1-3-23(33)31-13-11-26(16-31)14-17(15-26)32-19-7-5-4-6-18(19)28-25(32)29-24(34)22-9-8-21(35-22)20-10-12-27-30(20)2/h3-10,12,17H,1,11,13-16H2,2H3,(H,28,29,34)/t17-,26- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.120 | n/a | n/a | n/a | n/a | n/a | n/a |
GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50458604
(CHEMBL4214683 | US10752615, Compound 149)Show SMILES Cc1nccc(n1)-c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wU:26.32,24.27,(71.14,-29.4,;69.74,-30.04,;69.6,-31.58,;68.2,-32.22,;66.94,-31.32,;67.1,-29.79,;68.49,-29.15,;65.84,-28.9,;65.83,-27.36,;64.37,-26.9,;63.48,-28.16,;64.39,-29.38,;61.95,-28.17,;61.17,-26.84,;61.18,-29.51,;59.64,-29.52,;58.73,-28.27,;57.25,-28.76,;55.92,-27.99,;54.59,-28.76,;54.59,-30.31,;55.92,-31.08,;57.26,-30.31,;58.74,-30.78,;59.22,-32.24,;60.6,-32.93,;59.9,-34.31,;58.53,-33.61,;61.4,-34.64,;61.56,-36.17,;60.15,-36.79,;59.12,-35.64,;59.82,-38.29,;60.96,-39.33,;58.35,-38.76,;58.02,-40.26,)| Show InChI InChI=1S/C27H26N6O2S/c1-3-24(34)32-13-11-27(16-32)14-18(15-27)33-21-7-5-4-6-19(21)30-26(33)31-25(35)23-9-8-22(36-23)20-10-12-28-17(2)29-20/h3-10,12,18H,1,11,13-16H2,2H3,(H,30,31,35)/t18-,27- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.140 | n/a | n/a | n/a | n/a | n/a | n/a |
GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50458604
(CHEMBL4214683 | US10752615, Compound 149)Show SMILES Cc1nccc(n1)-c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wU:26.32,24.27,(71.14,-29.4,;69.74,-30.04,;69.6,-31.58,;68.2,-32.22,;66.94,-31.32,;67.1,-29.79,;68.49,-29.15,;65.84,-28.9,;65.83,-27.36,;64.37,-26.9,;63.48,-28.16,;64.39,-29.38,;61.95,-28.17,;61.17,-26.84,;61.18,-29.51,;59.64,-29.52,;58.73,-28.27,;57.25,-28.76,;55.92,-27.99,;54.59,-28.76,;54.59,-30.31,;55.92,-31.08,;57.26,-30.31,;58.74,-30.78,;59.22,-32.24,;60.6,-32.93,;59.9,-34.31,;58.53,-33.61,;61.4,-34.64,;61.56,-36.17,;60.15,-36.79,;59.12,-35.64,;59.82,-38.29,;60.96,-39.33,;58.35,-38.76,;58.02,-40.26,)| Show InChI InChI=1S/C27H26N6O2S/c1-3-24(34)32-13-11-27(16-32)14-18(15-27)33-21-7-5-4-6-19(21)30-26(33)31-25(35)23-9-8-22(36-23)20-10-12-28-17(2)29-20/h3-10,12,18H,1,11,13-16H2,2H3,(H,30,31,35)/t18-,27- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.140 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay |
ACS Med Chem Lett 9: 587-589 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00178
BindingDB Entry DOI: 10.7270/Q22V2JQN |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50458600
(CHEMBL4206765 | US10752615, Compound 97)Show SMILES C=CC(=O)N1CC[C@@]2(C[C@@H](C2)n2c(NC(=O)c3ccc(s3)-c3cc[nH]c(=O)c3)nc3ccccc23)C1 |r,wU:7.6,9.11,(11.17,-39.5,;11.5,-38,;12.96,-37.53,;14.1,-38.57,;13.29,-36.02,;14.7,-35.41,;14.55,-33.87,;13.05,-33.54,;13.74,-32.16,;12.37,-31.47,;11.68,-32.85,;11.89,-30.01,;12.79,-28.75,;14.33,-28.74,;15.09,-27.41,;14.32,-26.08,;16.63,-27.39,;17.52,-26.14,;18.98,-26.6,;18.99,-28.14,;17.54,-28.62,;20.24,-29.02,;21.64,-28.38,;22.89,-29.29,;22.74,-30.82,;21.33,-31.45,;21.18,-32.99,;20.08,-30.56,;11.87,-27.5,;10.4,-27.99,;9.06,-27.23,;7.74,-28,;7.73,-29.54,;9.07,-30.31,;10.41,-29.54,;12.27,-34.87,)| Show InChI InChI=1S/C27H25N5O3S/c1-2-24(34)31-12-10-27(16-31)14-18(15-27)32-20-6-4-3-5-19(20)29-26(32)30-25(35)22-8-7-21(36-22)17-9-11-28-23(33)13-17/h2-9,11,13,18H,1,10,12,14-16H2,(H,28,33)(H,29,30,35)/t18-,27- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.140 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay |
ACS Med Chem Lett 9: 587-589 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00178
BindingDB Entry DOI: 10.7270/Q22V2JQN |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50458600
(CHEMBL4206765 | US10752615, Compound 97)Show SMILES C=CC(=O)N1CC[C@@]2(C[C@@H](C2)n2c(NC(=O)c3ccc(s3)-c3cc[nH]c(=O)c3)nc3ccccc23)C1 |r,wU:7.6,9.11,(11.17,-39.5,;11.5,-38,;12.96,-37.53,;14.1,-38.57,;13.29,-36.02,;14.7,-35.41,;14.55,-33.87,;13.05,-33.54,;13.74,-32.16,;12.37,-31.47,;11.68,-32.85,;11.89,-30.01,;12.79,-28.75,;14.33,-28.74,;15.09,-27.41,;14.32,-26.08,;16.63,-27.39,;17.52,-26.14,;18.98,-26.6,;18.99,-28.14,;17.54,-28.62,;20.24,-29.02,;21.64,-28.38,;22.89,-29.29,;22.74,-30.82,;21.33,-31.45,;21.18,-32.99,;20.08,-30.56,;11.87,-27.5,;10.4,-27.99,;9.06,-27.23,;7.74,-28,;7.73,-29.54,;9.07,-30.31,;10.41,-29.54,;12.27,-34.87,)| Show InChI InChI=1S/C27H25N5O3S/c1-2-24(34)31-12-10-27(16-31)14-18(15-27)32-20-6-4-3-5-19(20)29-26(32)30-25(35)22-8-7-21(36-22)17-9-11-28-23(33)13-17/h2-9,11,13,18H,1,10,12,14-16H2,(H,28,33)(H,29,30,35)/t18-,27- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.140 | n/a | n/a | n/a | n/a | n/a | n/a |
GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50458601
(CHEMBL4217959 | US10752615, Compound 138)Show SMILES Nc1nccc(n1)-c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wU:26.32,24.27,(69.86,-5.85,;68.46,-6.5,;68.32,-8.04,;66.91,-8.67,;65.66,-7.78,;65.81,-6.25,;67.21,-5.61,;64.56,-5.35,;64.55,-3.82,;63.09,-3.36,;62.2,-4.61,;63.11,-5.84,;60.66,-4.63,;59.89,-3.3,;59.9,-5.96,;58.36,-5.97,;57.44,-4.72,;55.97,-5.21,;54.63,-4.45,;53.31,-5.22,;53.3,-6.76,;54.64,-7.53,;55.98,-6.76,;57.46,-7.23,;57.94,-8.69,;59.31,-9.38,;58.62,-10.76,;57.24,-10.07,;60.12,-11.09,;60.27,-12.63,;58.86,-13.24,;57.84,-12.09,;58.53,-14.75,;59.67,-15.79,;57.07,-15.22,;56.74,-16.72,)| Show InChI InChI=1S/C26H25N7O2S/c1-2-22(34)32-12-10-26(15-32)13-16(14-26)33-19-6-4-3-5-17(19)30-25(33)31-23(35)21-8-7-20(36-21)18-9-11-28-24(27)29-18/h2-9,11,16H,1,10,12-15H2,(H2,27,28,29)(H,30,31,35)/t16-,26- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.160 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay |
ACS Med Chem Lett 9: 587-589 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00178
BindingDB Entry DOI: 10.7270/Q22V2JQN |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458238
(US10752615, Compound 136)Show SMILES C=CC(=O)N1CC[C@@]2(C[C@@H](C2)n2c(NC(=O)c3ccc(s3)-c3ccnc4[nH]ccc34)nc3ccccc23)C1 |r,wU:9.11,7.10,(-5.39,-6.68,;-4.99,-5.2,;-3.51,-4.8,;-2.42,-5.89,;-3.11,-3.31,;-1.64,-2.84,;-1.64,-1.3,;-3.11,-.82,;-2.34,.51,;-3.67,1.28,;-4.44,-.05,;-4.07,2.77,;-3.16,4.02,;-1.62,4.02,;-.85,5.35,;-1.62,6.68,;.69,5.35,;1.59,6.6,;3.06,6.12,;3.06,4.58,;1.59,4.11,;4.39,3.81,;4.39,2.27,;5.72,1.5,;7.06,2.27,;7.06,3.81,;8.2,4.84,;7.57,6.25,;6.04,6.09,;5.72,4.58,;-4.07,5.26,;-5.53,4.79,;-6.87,5.56,;-8.2,4.79,;-8.2,3.25,;-6.87,2.48,;-5.53,3.25,;-4.01,-2.07,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.160 | n/a | n/a | n/a | n/a | n/a | n/a |
GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50458601
(CHEMBL4217959 | US10752615, Compound 138)Show SMILES Nc1nccc(n1)-c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wU:26.32,24.27,(69.86,-5.85,;68.46,-6.5,;68.32,-8.04,;66.91,-8.67,;65.66,-7.78,;65.81,-6.25,;67.21,-5.61,;64.56,-5.35,;64.55,-3.82,;63.09,-3.36,;62.2,-4.61,;63.11,-5.84,;60.66,-4.63,;59.89,-3.3,;59.9,-5.96,;58.36,-5.97,;57.44,-4.72,;55.97,-5.21,;54.63,-4.45,;53.31,-5.22,;53.3,-6.76,;54.64,-7.53,;55.98,-6.76,;57.46,-7.23,;57.94,-8.69,;59.31,-9.38,;58.62,-10.76,;57.24,-10.07,;60.12,-11.09,;60.27,-12.63,;58.86,-13.24,;57.84,-12.09,;58.53,-14.75,;59.67,-15.79,;57.07,-15.22,;56.74,-16.72,)| Show InChI InChI=1S/C26H25N7O2S/c1-2-22(34)32-12-10-26(15-32)13-16(14-26)33-19-6-4-3-5-17(19)30-25(33)31-23(35)21-8-7-20(36-21)18-9-11-28-24(27)29-18/h2-9,11,16H,1,10,12-15H2,(H2,27,28,29)(H,30,31,35)/t16-,26- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.160 | n/a | n/a | n/a | n/a | n/a | n/a |
GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50458597
(CHEMBL4203077 | US10752615, Compound 4)Show SMILES C[C@H](NCc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1)C(C)(C)C |r,wU:11.13,9.8,wD:1.0,(5.27,-4.41,;5.27,-5.95,;6.6,-6.72,;7.93,-5.95,;9.27,-6.72,;9.27,-8.26,;10.6,-9.03,;11.94,-8.26,;13.42,-8.73,;13.9,-10.19,;15.27,-10.88,;14.58,-12.26,;13.21,-11.57,;16.08,-12.59,;16.24,-14.13,;14.83,-14.75,;13.8,-13.59,;14.5,-16.25,;15.64,-17.29,;13.03,-16.72,;12.7,-18.22,;14.32,-7.47,;15.86,-7.47,;16.63,-6.13,;15.85,-4.8,;18.16,-6.12,;19.06,-4.86,;20.53,-5.33,;20.53,-6.87,;19.07,-7.36,;21.78,-7.77,;23.25,-7.28,;24.16,-8.52,;23.26,-9.78,;21.79,-9.31,;13.4,-6.23,;11.93,-6.71,;10.6,-5.95,;3.93,-6.72,;2.6,-5.95,;3.93,-8.26,;2.59,-7.48,)| Show InChI InChI=1S/C32H38N6O3S/c1-6-28(39)37-12-11-32(18-37)14-22(15-32)38-24-8-7-21(16-34-20(2)31(3,4)5)13-23(24)35-30(38)36-29(40)27-10-9-26(42-27)25-17-33-19-41-25/h6-10,13,17,19-20,22,34H,1,11-12,14-16,18H2,2-5H3,(H,35,36,40)/t20-,22-,32-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.180 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay |
ACS Med Chem Lett 9: 587-589 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00178
BindingDB Entry DOI: 10.7270/Q22V2JQN |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50458588
(CHEMBL4219011 | US10752615, Compound 131)Show SMILES CNc1cc(ccn1)-c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wU:27.33,25.28,(47.22,-29.18,;45.97,-28.29,;44.57,-28.94,;43.31,-28.05,;41.92,-28.68,;41.77,-30.22,;43.02,-31.11,;44.42,-30.48,;40.67,-27.79,;40.66,-26.26,;39.19,-25.8,;38.3,-27.05,;39.21,-28.28,;36.77,-27.07,;35.99,-25.74,;36.01,-28.4,;34.47,-28.41,;33.55,-27.16,;32.08,-27.65,;30.74,-26.89,;29.41,-27.66,;29.41,-29.2,;30.74,-29.97,;32.09,-29.2,;33.56,-29.67,;34.04,-31.13,;35.42,-31.82,;34.72,-33.2,;33.35,-32.51,;36.23,-33.53,;36.38,-35.06,;34.97,-35.68,;33.95,-34.53,;34.64,-37.19,;35.78,-38.22,;33.17,-37.66,;32.85,-39.16,)| Show InChI InChI=1S/C28H28N6O2S/c1-3-25(35)33-13-11-28(17-33)15-19(16-28)34-21-7-5-4-6-20(21)31-27(34)32-26(36)23-9-8-22(37-23)18-10-12-30-24(14-18)29-2/h3-10,12,14,19H,1,11,13,15-17H2,2H3,(H,29,30)(H,31,32,36)/t19-,28- | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.180 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay |
ACS Med Chem Lett 9: 587-589 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00178
BindingDB Entry DOI: 10.7270/Q22V2JQN |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50458588
(CHEMBL4219011 | US10752615, Compound 131)Show SMILES CNc1cc(ccn1)-c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wU:27.33,25.28,(47.22,-29.18,;45.97,-28.29,;44.57,-28.94,;43.31,-28.05,;41.92,-28.68,;41.77,-30.22,;43.02,-31.11,;44.42,-30.48,;40.67,-27.79,;40.66,-26.26,;39.19,-25.8,;38.3,-27.05,;39.21,-28.28,;36.77,-27.07,;35.99,-25.74,;36.01,-28.4,;34.47,-28.41,;33.55,-27.16,;32.08,-27.65,;30.74,-26.89,;29.41,-27.66,;29.41,-29.2,;30.74,-29.97,;32.09,-29.2,;33.56,-29.67,;34.04,-31.13,;35.42,-31.82,;34.72,-33.2,;33.35,-32.51,;36.23,-33.53,;36.38,-35.06,;34.97,-35.68,;33.95,-34.53,;34.64,-37.19,;35.78,-38.22,;33.17,-37.66,;32.85,-39.16,)| Show InChI InChI=1S/C28H28N6O2S/c1-3-25(35)33-13-11-28(17-33)15-19(16-28)34-21-7-5-4-6-20(21)31-27(34)32-26(36)23-9-8-22(37-23)18-10-12-30-24(14-18)29-2/h3-10,12,14,19H,1,11,13,15-17H2,2H3,(H,29,30)(H,31,32,36)/t19-,28- | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50458597
(CHEMBL4203077 | US10752615, Compound 4)Show SMILES C[C@H](NCc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1)C(C)(C)C |r,wU:11.13,9.8,wD:1.0,(5.27,-4.41,;5.27,-5.95,;6.6,-6.72,;7.93,-5.95,;9.27,-6.72,;9.27,-8.26,;10.6,-9.03,;11.94,-8.26,;13.42,-8.73,;13.9,-10.19,;15.27,-10.88,;14.58,-12.26,;13.21,-11.57,;16.08,-12.59,;16.24,-14.13,;14.83,-14.75,;13.8,-13.59,;14.5,-16.25,;15.64,-17.29,;13.03,-16.72,;12.7,-18.22,;14.32,-7.47,;15.86,-7.47,;16.63,-6.13,;15.85,-4.8,;18.16,-6.12,;19.06,-4.86,;20.53,-5.33,;20.53,-6.87,;19.07,-7.36,;21.78,-7.77,;23.25,-7.28,;24.16,-8.52,;23.26,-9.78,;21.79,-9.31,;13.4,-6.23,;11.93,-6.71,;10.6,-5.95,;3.93,-6.72,;2.6,-5.95,;3.93,-8.26,;2.59,-7.48,)| Show InChI InChI=1S/C32H38N6O3S/c1-6-28(39)37-12-11-32(18-37)14-22(15-32)38-24-8-7-21(16-34-20(2)31(3,4)5)13-23(24)35-30(38)36-29(40)27-10-9-26(42-27)25-17-33-19-41-25/h6-10,13,17,19-20,22,34H,1,11-12,14-16,18H2,2-5H3,(H,35,36,40)/t20-,22-,32-/m0/s1 | PDB
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| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458213
(US10752615, Compound 110)Show SMILES C=CC(=O)N1CC[C@@]2(C[C@@H](C2)n2c(NC(=O)c3ccc(s3)-c3ccncc3)nc3ccccc23)C1 |r,wU:9.11,7.10,(-4.82,-6.68,;-4.42,-5.2,;-2.93,-4.8,;-1.84,-5.89,;-2.53,-3.31,;-1.07,-2.84,;-1.07,-1.3,;-2.53,-.82,;-1.76,.51,;-3.1,1.28,;-3.87,-.05,;-3.5,2.77,;-2.59,4.02,;-1.05,4.02,;-.28,5.35,;-1.05,6.68,;1.26,5.35,;2.16,6.6,;3.63,6.12,;3.63,4.58,;2.16,4.11,;4.96,3.81,;4.96,2.27,;6.3,1.5,;7.63,2.27,;7.63,3.81,;6.3,4.58,;-3.5,5.26,;-4.96,4.79,;-6.3,5.56,;-7.63,4.79,;-7.63,3.25,;-6.3,2.48,;-4.96,3.25,;-3.44,-2.07,)| Show InChI InChI=1S/C27H25N5O2S/c1-2-24(33)31-14-11-27(17-31)15-19(16-27)32-21-6-4-3-5-20(21)29-26(32)30-25(34)23-8-7-22(35-23)18-9-12-28-13-10-18/h2-10,12-13,19H,1,11,14-17H2,(H,29,30,34)/t19-,27- | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458247
(US10752615, Compound 145)Show SMILES CNc1cc(ncn1)-c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wU:25.28,27.31,(8.96,3.81,;7.63,4.58,;6.3,3.81,;4.96,4.58,;3.63,3.81,;3.63,2.27,;4.96,1.5,;6.3,2.27,;2.29,4.58,;2.29,6.12,;.83,6.6,;-.08,5.35,;.83,4.11,;-1.62,5.35,;-2.39,6.68,;-2.39,4.02,;-3.93,4.02,;-4.83,5.26,;-6.3,4.79,;-7.63,5.56,;-8.96,4.79,;-8.96,3.25,;-7.63,2.48,;-6.3,3.25,;-4.83,2.77,;-4.43,1.28,;-3.1,.51,;-3.87,-.82,;-5.2,-.05,;-2.4,-1.3,;-2.4,-2.84,;-3.87,-3.31,;-4.77,-2.07,;-4.27,-4.8,;-3.18,-5.89,;-5.75,-5.2,;-6.15,-6.68,)| Show InChI InChI=1S/C27H27N7O2S/c1-3-24(35)33-11-10-27(15-33)13-17(14-27)34-20-7-5-4-6-18(20)31-26(34)32-25(36)22-9-8-21(37-22)19-12-23(28-2)30-16-29-19/h3-9,12,16-17H,1,10-11,13-15H2,2H3,(H,28,29,30)(H,31,32,36)/t17-,27- | PDB
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US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458242
(US10752615, Compound 140)Show SMILES CNc1cncc(n1)-c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wU:25.28,27.31,(8.96,3.81,;7.63,4.58,;6.3,3.81,;6.3,2.27,;4.96,1.5,;3.63,2.27,;3.63,3.81,;4.96,4.58,;2.29,4.58,;2.29,6.12,;.83,6.6,;-.08,5.35,;.83,4.11,;-1.62,5.35,;-2.39,6.68,;-2.39,4.02,;-3.93,4.02,;-4.83,5.26,;-6.3,4.79,;-7.63,5.56,;-8.96,4.79,;-8.96,3.25,;-7.63,2.48,;-6.3,3.25,;-4.83,2.77,;-4.43,1.28,;-3.1,.51,;-3.87,-.82,;-5.2,-.05,;-2.4,-1.3,;-2.4,-2.84,;-3.87,-3.31,;-4.77,-2.07,;-4.27,-4.8,;-3.18,-5.89,;-5.75,-5.2,;-6.15,-6.68,)| Show InChI InChI=1S/C27H27N7O2S/c1-3-24(35)33-11-10-27(16-33)12-17(13-27)34-20-7-5-4-6-18(20)31-26(34)32-25(36)22-9-8-21(37-22)19-14-29-15-23(28-2)30-19/h3-9,14-15,17H,1,10-13,16H2,2H3,(H,28,30)(H,31,32,36)/t17-,27- | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458230
(US10752615, Compound 128)Show SMILES Nc1cncc(c1)-c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wU:24.27,26.30,(8.3,4.58,;6.96,3.81,;6.96,2.27,;5.63,1.5,;4.29,2.27,;4.29,3.81,;5.63,4.58,;2.96,4.58,;2.96,6.12,;1.5,6.6,;.59,5.35,;1.5,4.11,;-.95,5.35,;-1.72,6.68,;-1.72,4.02,;-3.26,4.02,;-4.16,5.26,;-5.63,4.79,;-6.96,5.56,;-8.3,4.79,;-8.3,3.25,;-6.96,2.48,;-5.63,3.25,;-4.16,2.77,;-3.77,1.28,;-2.43,.51,;-3.2,-.82,;-4.54,-.05,;-1.74,-1.3,;-1.74,-2.84,;-3.2,-3.31,;-4.11,-2.07,;-3.6,-4.8,;-2.51,-5.89,;-5.09,-5.2,;-5.49,-6.68,)| Show InChI InChI=1S/C27H26N6O2S/c1-2-24(34)32-10-9-27(16-32)12-19(13-27)33-21-6-4-3-5-20(21)30-26(33)31-25(35)23-8-7-22(36-23)17-11-18(28)15-29-14-17/h2-8,11,14-15,19H,1,9-10,12-13,16,28H2,(H,30,31,35)/t19-,27- | PDB
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US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50458587
(CHEMBL4207292)Show SMILES Nc1cc(ccn1)-c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wU:26.32,24.27,(45.45,-6.32,;44.05,-6.96,;42.79,-6.07,;41.4,-6.71,;41.25,-8.25,;42.5,-9.14,;43.9,-8.5,;40.15,-5.82,;40.13,-4.29,;38.67,-3.83,;37.78,-5.08,;38.69,-6.31,;36.25,-5.09,;35.47,-3.76,;35.49,-6.43,;33.95,-6.44,;33.03,-5.19,;31.56,-5.68,;30.22,-4.91,;28.89,-5.69,;28.89,-7.23,;30.22,-8,;31.56,-7.23,;33.04,-7.7,;33.52,-9.16,;34.9,-9.85,;34.2,-11.23,;32.83,-10.54,;35.71,-11.56,;35.86,-13.09,;34.45,-13.71,;33.42,-12.56,;34.12,-15.22,;35.26,-16.25,;32.65,-15.68,;32.32,-17.19,)| Show InChI InChI=1S/C27H26N6O2S/c1-2-24(34)32-12-10-27(16-32)14-18(15-27)33-20-6-4-3-5-19(20)30-26(33)31-25(35)22-8-7-21(36-22)17-9-11-29-23(28)13-17/h2-9,11,13,18H,1,10,12,14-16H2,(H2,28,29)(H,30,31,35)/t18-,27- | PDB
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Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay |
ACS Med Chem Lett 9: 587-589 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00178
BindingDB Entry DOI: 10.7270/Q22V2JQN |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458119
(US10752615, Compound 9)Show SMILES C[C@H](NCc1ccc2n([C@H]3C[C@]4(C3)CCCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)C(F)F)nc2c1)C(C)(C)C |r,wU:9.8,11.11,wD:1.0,(-7.63,6.54,;-7.63,5,;-6.3,4.23,;-4.96,5,;-3.63,4.23,;-3.63,2.69,;-2.29,1.92,;-.96,2.69,;.5,2.21,;.9,.72,;2.24,-.05,;1.47,-1.38,;.13,-.61,;2.95,-1.78,;3.35,-3.27,;2.26,-4.36,;.78,-3.96,;.38,-2.47,;-.31,-5.05,;.09,-6.54,;-1.8,-4.65,;-2.89,-5.74,;1.41,3.46,;2.95,3.46,;3.72,4.79,;2.95,6.12,;5.26,4.79,;6.16,6.03,;7.63,5.56,;7.63,4.02,;6.16,3.54,;8.96,3.25,;10.3,4.02,;8.96,1.71,;.5,4.7,;-.96,4.23,;-2.29,5,;-8.96,4.23,;-10.3,5,;-8.96,2.69,;-10.3,3.46,)| Show InChI InChI=1S/C31H39F2N5O2S/c1-6-26(39)37-13-7-12-31(18-37)15-21(16-31)38-23-9-8-20(17-34-19(2)30(3,4)5)14-22(23)35-29(38)36-28(40)25-11-10-24(41-25)27(32)33/h6,8-11,14,19,21,27,34H,1,7,12-13,15-18H2,2-5H3,(H,35,36,40)/t19-,21-,31-/m0/s1 | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM384539
(N-(1-(((R)-1-acryloylpyrrolidin-2-yl)methyl)-5-(((...)Show SMILES CC(C)(C)[C@@H](CO)NCc1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r| Show InChI InChI=1S/C30H36N6O4S/c1-5-27(38)35-12-6-7-20(35)16-36-22-9-8-19(14-32-26(17-37)30(2,3)4)13-21(22)33-29(36)34-28(39)25-11-10-24(41-25)23-15-31-18-40-23/h5,8-11,13,15,18,20,26,32,37H,1,6-7,12,14,16-17H2,2-4H3,(H,33,34,39)/t20-,26-/m1/s1 | PDB
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Universita degli Studi di Firenze
| Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa... |
Bioorg Med Chem Lett 18: 2567-73 (2008)
BindingDB Entry DOI: 10.7270/Q21Z46RF |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458231
(US10752615, Compound 129)Show SMILES C=CC(=O)N1CC[C@@]2(C[C@@H](C2)n2c(NC(=O)c3ccc(s3)-c3c[nH]nc3C3CC3)nc3ccccc23)C1 |r,wU:9.11,7.10,(-4.96,-6.97,;-4.56,-5.49,;-3.08,-5.09,;-1.99,-6.18,;-2.68,-3.6,;-1.21,-3.12,;-1.21,-1.58,;-2.68,-1.11,;-1.91,.23,;-3.24,1,;-4.01,-.34,;-3.64,2.48,;-2.73,3.73,;-1.19,3.73,;-.42,5.06,;-1.19,6.4,;1.12,5.06,;2.02,6.31,;3.49,5.83,;3.49,4.29,;2.02,3.82,;4.82,3.52,;4.82,1.98,;6.28,1.51,;7.19,2.75,;6.28,4,;6.68,5.49,;7.77,6.57,;6.28,6.97,;-3.64,4.97,;-5.1,4.5,;-6.44,5.27,;-7.77,4.5,;-7.77,2.96,;-6.44,2.19,;-5.1,2.96,;-3.58,-2.35,)| | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458249
(US10752615, Compound 147)Show SMILES Cc1cc(ccn1)-c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wU:24.27,26.30,(8.3,4.58,;6.96,3.81,;5.63,4.58,;4.29,3.81,;4.29,2.27,;5.63,1.5,;6.96,2.27,;2.96,4.58,;2.96,6.12,;1.5,6.6,;.59,5.35,;1.5,4.11,;-.95,5.35,;-1.72,6.68,;-1.72,4.02,;-3.26,4.02,;-4.16,5.26,;-5.63,4.79,;-6.96,5.56,;-8.3,4.79,;-8.3,3.25,;-6.96,2.48,;-5.63,3.25,;-4.16,2.77,;-3.77,1.28,;-2.43,.51,;-3.2,-.82,;-4.54,-.05,;-1.74,-1.3,;-1.74,-2.84,;-3.2,-3.31,;-4.11,-2.07,;-3.6,-4.8,;-2.51,-5.89,;-5.09,-5.2,;-5.49,-6.68,)| Show InChI InChI=1S/C28H27N5O2S/c1-3-25(34)32-13-11-28(17-32)15-20(16-28)33-22-7-5-4-6-21(22)30-27(33)31-26(35)24-9-8-23(36-24)19-10-12-29-18(2)14-19/h3-10,12,14,20H,1,11,13,15-17H2,2H3,(H,30,31,35)/t20-,28- | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50458592
(CHEMBL4211372 | US10752615, Compound 16)Show SMILES C=CC(=O)N1CC[C@@]2(C[C@@H](C2)n2c(NC(=O)c3ccc(s3)-c3cnco3)nc3ccccc23)C1 |r,wU:7.6,9.11,(34.53,-42.18,;34.86,-40.68,;36.33,-40.21,;37.47,-41.25,;36.66,-38.71,;38.07,-38.09,;37.92,-36.56,;36.41,-36.23,;37.11,-34.85,;35.73,-34.16,;35.04,-35.53,;35.25,-32.7,;36.16,-31.44,;37.7,-31.43,;38.46,-30.09,;37.68,-28.76,;39.99,-30.08,;40.89,-28.83,;42.36,-29.29,;42.37,-30.83,;40.9,-31.32,;43.62,-31.73,;45.08,-31.25,;45.99,-32.49,;45.09,-33.74,;43.63,-33.27,;35.24,-30.19,;33.76,-30.68,;32.43,-29.91,;31.1,-30.68,;31.1,-32.23,;32.43,-33,;33.77,-32.23,;35.63,-37.56,)| Show InChI InChI=1S/C25H23N5O3S/c1-2-22(31)29-10-9-25(14-29)11-16(12-25)30-18-6-4-3-5-17(18)27-24(30)28-23(32)21-8-7-20(34-21)19-13-26-15-33-19/h2-8,13,15-16H,1,9-12,14H2,(H,27,28,32)/t16-,25- | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50458592
(CHEMBL4211372 | US10752615, Compound 16)Show SMILES C=CC(=O)N1CC[C@@]2(C[C@@H](C2)n2c(NC(=O)c3ccc(s3)-c3cnco3)nc3ccccc23)C1 |r,wU:7.6,9.11,(34.53,-42.18,;34.86,-40.68,;36.33,-40.21,;37.47,-41.25,;36.66,-38.71,;38.07,-38.09,;37.92,-36.56,;36.41,-36.23,;37.11,-34.85,;35.73,-34.16,;35.04,-35.53,;35.25,-32.7,;36.16,-31.44,;37.7,-31.43,;38.46,-30.09,;37.68,-28.76,;39.99,-30.08,;40.89,-28.83,;42.36,-29.29,;42.37,-30.83,;40.9,-31.32,;43.62,-31.73,;45.08,-31.25,;45.99,-32.49,;45.09,-33.74,;43.63,-33.27,;35.24,-30.19,;33.76,-30.68,;32.43,-29.91,;31.1,-30.68,;31.1,-32.23,;32.43,-33,;33.77,-32.23,;35.63,-37.56,)| Show InChI InChI=1S/C25H23N5O3S/c1-2-22(31)29-10-9-25(14-29)11-16(12-25)30-18-6-4-3-5-17(18)27-24(30)28-23(32)21-8-7-20(34-21)19-13-26-15-33-19/h2-8,13,15-16H,1,9-12,14H2,(H,27,28,32)/t16-,25- | PDB
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Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay |
ACS Med Chem Lett 9: 587-589 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00178
BindingDB Entry DOI: 10.7270/Q22V2JQN |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458216
(US10752615, Compound 114)Show SMILES C=CC(=O)N1CC[C@@]2(C[C@@H](C2)n2c(NC(=O)c3ccc(s3)-c3ccnnc3)nc3ccccc23)C1 |r,wU:9.11,7.10,(-4.82,-6.68,;-4.42,-5.2,;-2.93,-4.8,;-1.84,-5.89,;-2.53,-3.31,;-1.07,-2.84,;-1.07,-1.3,;-2.53,-.82,;-1.76,.51,;-3.1,1.28,;-3.87,-.05,;-3.5,2.77,;-2.59,4.02,;-1.05,4.02,;-.28,5.35,;-1.05,6.68,;1.26,5.35,;2.16,6.6,;3.63,6.12,;3.63,4.58,;2.16,4.11,;4.96,3.81,;4.96,2.27,;6.3,1.5,;7.63,2.27,;7.63,3.81,;6.3,4.58,;-3.5,5.26,;-4.96,4.79,;-6.3,5.56,;-7.63,4.79,;-7.63,3.25,;-6.3,2.48,;-4.96,3.25,;-3.44,-2.07,)| Show InChI InChI=1S/C26H24N6O2S/c1-2-23(33)31-12-10-26(16-31)13-18(14-26)32-20-6-4-3-5-19(20)29-25(32)30-24(34)22-8-7-21(35-22)17-9-11-27-28-15-17/h2-9,11,15,18H,1,10,12-14,16H2,(H,29,30,34)/t18-,26- | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458248
(US10752615, Compound 146)Show SMILES OCc1cc(ccn1)-c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wU:25.28,27.31,(8.96,3.81,;7.63,4.58,;6.3,3.81,;4.96,4.58,;3.63,3.81,;3.63,2.27,;4.96,1.5,;6.3,2.27,;2.29,4.58,;2.29,6.12,;.83,6.6,;-.08,5.35,;.83,4.11,;-1.62,5.35,;-2.39,6.68,;-2.39,4.02,;-3.93,4.02,;-4.83,5.26,;-6.3,4.79,;-7.63,5.56,;-8.96,4.79,;-8.96,3.25,;-7.63,2.48,;-6.3,3.25,;-4.83,2.77,;-4.43,1.28,;-3.1,.51,;-3.87,-.82,;-5.2,-.05,;-2.4,-1.3,;-2.4,-2.84,;-3.87,-3.31,;-4.77,-2.07,;-4.27,-4.8,;-3.18,-5.89,;-5.75,-5.2,;-6.15,-6.68,)| Show InChI InChI=1S/C28H27N5O3S/c1-2-25(35)32-12-10-28(17-32)14-20(15-28)33-22-6-4-3-5-21(22)30-27(33)31-26(36)24-8-7-23(37-24)18-9-11-29-19(13-18)16-34/h2-9,11,13,20,34H,1,10,12,14-17H2,(H,30,31,36)/t20-,28- | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50458589
(CHEMBL4208358 | US10752615, Compound 57)Show SMILES Fc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r,wU:8.10,6.5,(6.64,-6.08,;7.97,-6.84,;7.97,-8.39,;9.3,-9.16,;10.64,-8.39,;12.12,-8.86,;12.6,-10.32,;13.98,-11.01,;13.28,-12.39,;11.91,-11.7,;14.79,-12.72,;14.94,-14.25,;13.53,-14.87,;12.5,-13.72,;13.2,-16.38,;14.34,-17.41,;11.73,-16.84,;11.4,-18.35,;13.03,-7.6,;14.57,-7.59,;15.33,-6.25,;14.55,-4.92,;16.86,-6.24,;17.75,-4.98,;19.21,-5.45,;19.23,-6.98,;17.77,-7.47,;20.47,-7.87,;21.93,-7.39,;22.84,-8.62,;21.95,-9.87,;20.49,-9.4,;12.11,-6.35,;10.63,-6.84,;9.3,-6.07,)| Show InChI InChI=1S/C25H22FN5O3S/c1-2-22(32)30-8-7-25(13-30)10-16(11-25)31-18-4-3-15(26)9-17(18)28-24(31)29-23(33)21-6-5-20(35-21)19-12-27-14-34-19/h2-6,9,12,14,16H,1,7-8,10-11,13H2,(H,28,29,33)/t16-,25- | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50458589
(CHEMBL4208358 | US10752615, Compound 57)Show SMILES Fc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r,wU:8.10,6.5,(6.64,-6.08,;7.97,-6.84,;7.97,-8.39,;9.3,-9.16,;10.64,-8.39,;12.12,-8.86,;12.6,-10.32,;13.98,-11.01,;13.28,-12.39,;11.91,-11.7,;14.79,-12.72,;14.94,-14.25,;13.53,-14.87,;12.5,-13.72,;13.2,-16.38,;14.34,-17.41,;11.73,-16.84,;11.4,-18.35,;13.03,-7.6,;14.57,-7.59,;15.33,-6.25,;14.55,-4.92,;16.86,-6.24,;17.75,-4.98,;19.21,-5.45,;19.23,-6.98,;17.77,-7.47,;20.47,-7.87,;21.93,-7.39,;22.84,-8.62,;21.95,-9.87,;20.49,-9.4,;12.11,-6.35,;10.63,-6.84,;9.3,-6.07,)| Show InChI InChI=1S/C25H22FN5O3S/c1-2-22(32)30-8-7-25(13-30)10-16(11-25)31-18-4-3-15(26)9-17(18)28-24(31)29-23(33)21-6-5-20(35-21)19-12-27-14-34-19/h2-6,9,12,14,16H,1,7-8,10-11,13H2,(H,28,29,33)/t16-,25- | PDB
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Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay |
ACS Med Chem Lett 9: 587-589 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00178
BindingDB Entry DOI: 10.7270/Q22V2JQN |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458227
(US10752615, Compound 125)Show SMILES Fc1cc(ccn1)-c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wU:24.27,26.30,(6.3,-.04,;6.3,1.5,;4.96,2.27,;4.96,3.81,;6.3,4.58,;7.63,3.81,;7.63,2.27,;3.63,4.58,;3.63,6.12,;2.16,6.6,;1.26,5.35,;2.16,4.11,;-.28,5.35,;-1.05,6.68,;-1.05,4.02,;-2.59,4.02,;-3.5,5.26,;-4.96,4.79,;-6.3,5.56,;-7.63,4.79,;-7.63,3.25,;-6.3,2.48,;-4.96,3.25,;-3.5,2.77,;-3.1,1.28,;-1.76,.51,;-2.53,-.82,;-3.87,-.05,;-1.07,-1.3,;-1.07,-2.84,;-2.53,-3.31,;-3.44,-2.07,;-2.93,-4.8,;-1.84,-5.89,;-4.42,-5.2,;-4.82,-6.68,)| Show InChI InChI=1S/C27H24FN5O2S/c1-2-24(34)32-12-10-27(16-32)14-18(15-27)33-20-6-4-3-5-19(20)30-26(33)31-25(35)22-8-7-21(36-22)17-9-11-29-23(28)13-17/h2-9,11,13,18H,1,10,12,14-16H2,(H,30,31,35)/t18-,27- | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458258
(US10752615, Compound 156)Show SMILES Cc1n[nH]cc1-c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wU:23.26,25.29,(6.97,5.77,;6.58,4.29,;7.48,3.04,;6.58,1.8,;5.11,2.27,;5.11,3.81,;3.78,4.58,;3.78,6.12,;2.31,6.6,;1.41,5.35,;2.31,4.11,;-.13,5.35,;-.9,6.68,;-.9,4.02,;-2.44,4.02,;-3.35,5.26,;-4.81,4.79,;-6.15,5.56,;-7.48,4.79,;-7.48,3.25,;-6.15,2.48,;-4.81,3.25,;-3.35,2.77,;-2.95,1.28,;-1.62,.51,;-2.39,-.82,;-3.72,-.05,;-.92,-1.3,;-.92,-2.84,;-2.39,-3.31,;-3.29,-2.07,;-2.78,-4.8,;-1.7,-5.89,;-4.27,-5.2,;-4.67,-6.68,)| | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50458596
(CHEMBL4216187 | US10752615, Compound 50)Show SMILES CNc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r,wU:9.11,7.6,(58.28,-26.3,;59.61,-25.53,;60.95,-26.3,;60.94,-27.84,;62.28,-28.61,;63.62,-27.84,;65.1,-28.31,;65.58,-29.77,;66.95,-30.46,;66.26,-31.84,;64.89,-31.15,;67.76,-32.17,;67.91,-33.7,;66.5,-34.32,;65.48,-33.17,;66.18,-35.83,;67.31,-36.87,;64.71,-36.3,;64.38,-37.8,;66,-27.05,;67.54,-27.04,;68.3,-25.71,;67.53,-24.38,;69.84,-25.69,;70.73,-24.44,;72.19,-24.9,;72.2,-26.43,;70.75,-26.92,;73.45,-27.32,;74.91,-26.84,;75.82,-28.07,;74.93,-29.32,;73.47,-28.86,;65.08,-25.8,;63.61,-26.29,;62.28,-25.53,)| Show InChI InChI=1S/C26H26N6O3S/c1-3-23(33)31-9-8-26(14-31)11-17(12-26)32-19-5-4-16(27-2)10-18(19)29-25(32)30-24(34)22-7-6-21(36-22)20-13-28-15-35-20/h3-7,10,13,15,17,27H,1,8-9,11-12,14H2,2H3,(H,29,30,34)/t17-,26- | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50458596
(CHEMBL4216187 | US10752615, Compound 50)Show SMILES CNc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r,wU:9.11,7.6,(58.28,-26.3,;59.61,-25.53,;60.95,-26.3,;60.94,-27.84,;62.28,-28.61,;63.62,-27.84,;65.1,-28.31,;65.58,-29.77,;66.95,-30.46,;66.26,-31.84,;64.89,-31.15,;67.76,-32.17,;67.91,-33.7,;66.5,-34.32,;65.48,-33.17,;66.18,-35.83,;67.31,-36.87,;64.71,-36.3,;64.38,-37.8,;66,-27.05,;67.54,-27.04,;68.3,-25.71,;67.53,-24.38,;69.84,-25.69,;70.73,-24.44,;72.19,-24.9,;72.2,-26.43,;70.75,-26.92,;73.45,-27.32,;74.91,-26.84,;75.82,-28.07,;74.93,-29.32,;73.47,-28.86,;65.08,-25.8,;63.61,-26.29,;62.28,-25.53,)| Show InChI InChI=1S/C26H26N6O3S/c1-3-23(33)31-9-8-26(14-31)11-17(12-26)32-19-5-4-16(27-2)10-18(19)29-25(32)30-24(34)22-7-6-21(36-22)20-13-28-15-35-20/h3-7,10,13,15,17,27H,1,8-9,11-12,14H2,2H3,(H,29,30,34)/t17-,26- | PDB
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Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay |
ACS Med Chem Lett 9: 587-589 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00178
BindingDB Entry DOI: 10.7270/Q22V2JQN |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458164
(US10752615, Compound 56)Show SMILES Fc1cccc2nc(NC(=O)c3ccc(s3)-c3cnco3)n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c12 |r,wU:22.23,24.26,(-6.15,.94,;-6.15,2.48,;-7.48,3.25,;-7.48,4.79,;-6.15,5.56,;-4.81,4.79,;-3.35,5.26,;-2.44,4.02,;-.9,4.02,;-.13,5.35,;-.9,6.68,;1.41,5.35,;2.31,6.6,;3.78,6.12,;3.78,4.58,;2.31,4.11,;5.11,3.81,;6.58,4.29,;7.48,3.04,;6.58,1.8,;5.11,2.27,;-3.35,2.77,;-2.95,1.28,;-1.62,.51,;-2.39,-.82,;-3.72,-.05,;-.92,-1.3,;-.92,-2.84,;-2.39,-3.31,;-3.29,-2.07,;-2.78,-4.8,;-1.7,-5.89,;-4.27,-5.2,;-4.67,-6.68,;-4.81,3.25,)| Show InChI InChI=1S/C25H22FN5O3S/c1-2-21(32)30-9-8-25(13-30)10-15(11-25)31-22-16(26)4-3-5-17(22)28-24(31)29-23(33)20-7-6-19(35-20)18-12-27-14-34-18/h2-7,12,14-15H,1,8-11,13H2,(H,28,29,33)/t15-,25- | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458180
(US10752615, Compound 73)Show SMILES OCc1ccc2nc(NC(=O)c3ccc(s3)-c3cnco3)n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c2c1 |r,wU:22.23,24.26,(-8.81,3.25,;-7.48,2.48,;-6.15,3.25,;-6.15,4.79,;-4.81,5.56,;-3.48,4.79,;-2.01,5.26,;-1.11,4.02,;.43,4.02,;1.2,5.35,;.43,6.68,;2.74,5.35,;3.65,6.6,;5.11,6.12,;5.11,4.58,;3.65,4.11,;6.44,3.81,;7.91,4.29,;8.81,3.04,;7.91,1.8,;6.44,2.27,;-2.01,2.77,;-1.62,1.28,;-.28,.51,;-1.05,-.82,;-2.39,-.05,;.41,-1.3,;.41,-2.84,;-1.05,-3.31,;-1.96,-2.07,;-1.45,-4.8,;-.36,-5.89,;-2.94,-5.2,;-3.34,-6.68,;-3.48,3.25,;-4.81,2.48,)| Show InChI InChI=1S/C26H25N5O4S/c1-2-23(33)30-8-7-26(14-30)10-17(11-26)31-19-9-16(13-32)3-4-18(19)28-25(31)29-24(34)22-6-5-21(36-22)20-12-27-15-35-20/h2-6,9,12,15,17,32H,1,7-8,10-11,13-14H2,(H,28,29,34)/t17-,26- | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458137
(US10752615, Compound 29)Show SMILES OCc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cc[nH]c(=O)c3)nc2c1 |r,wU:7.6,9.9,(-8.96,4.79,;-7.63,5.56,;-6.3,4.79,;-6.3,3.25,;-4.96,2.48,;-3.63,3.25,;-2.16,2.77,;-1.76,1.28,;-.43,.51,;-1.2,-.82,;-2.53,-.05,;.26,-1.3,;.26,-2.84,;-1.2,-3.31,;-2.11,-2.07,;-1.6,-4.8,;-.51,-5.89,;-3.09,-5.2,;-3.49,-6.68,;-1.26,4.02,;.28,4.02,;1.05,5.35,;.28,6.68,;2.59,5.35,;3.5,6.6,;4.96,6.12,;4.96,4.58,;3.5,4.11,;6.3,3.81,;7.63,4.58,;8.96,3.81,;8.96,2.27,;7.63,1.5,;7.63,-.04,;6.3,2.27,;-2.16,5.26,;-3.63,4.79,;-4.96,5.56,)| | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458222
(US10752615, Compound 120)Show SMILES OCc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r,wU:7.6,9.9,(-8.81,4.79,;-7.48,5.56,;-6.15,4.79,;-6.15,3.25,;-4.81,2.48,;-3.48,3.25,;-2.01,2.77,;-1.62,1.28,;-.28,.51,;-1.05,-.82,;-2.39,-.05,;.41,-1.3,;.41,-2.84,;-1.05,-3.31,;-1.96,-2.07,;-1.45,-4.8,;-.36,-5.89,;-2.94,-5.2,;-3.34,-6.68,;-1.11,4.02,;.43,4.02,;1.2,5.35,;.43,6.68,;2.74,5.35,;3.65,6.6,;5.11,6.12,;5.11,4.58,;3.65,4.11,;6.44,3.81,;7.91,4.29,;8.81,3.04,;7.91,1.8,;6.44,2.27,;-2.01,5.26,;-3.48,4.79,;-4.81,5.56,)| Show InChI InChI=1S/C26H25N5O4S/c1-2-23(33)30-8-7-26(14-30)10-17(11-26)31-19-4-3-16(13-32)9-18(19)28-25(31)29-24(34)22-6-5-21(36-22)20-12-27-15-35-20/h2-6,9,12,15,17,32H,1,7-8,10-11,13-14H2,(H,28,29,34)/t17-,26- | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458166
(US10752615, Compound 58)Show SMILES Fc1ccc2nc(NC(=O)c3ccc(s3)-c3cnco3)n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c2c1 |r,wU:21.22,23.25,(-8.15,2.48,;-6.81,3.25,;-6.81,4.79,;-5.48,5.56,;-4.15,4.79,;-2.68,5.26,;-1.78,4.02,;-.24,4.02,;.53,5.35,;-.24,6.68,;2.07,5.35,;2.98,6.6,;4.44,6.12,;4.44,4.58,;2.98,4.11,;5.78,3.81,;7.24,4.29,;8.15,3.04,;7.24,1.8,;5.78,2.27,;-2.68,2.77,;-2.28,1.28,;-.95,.51,;-1.72,-.82,;-3.05,-.05,;-.25,-1.3,;-.25,-2.84,;-1.72,-3.31,;-2.62,-2.07,;-2.12,-4.8,;-1.03,-5.89,;-3.61,-5.2,;-4,-6.68,;-4.15,3.25,;-5.48,2.48,)| Show InChI InChI=1S/C25H22FN5O3S/c1-2-22(32)30-8-7-25(13-30)10-16(11-25)31-18-9-15(26)3-4-17(18)28-24(31)29-23(33)21-6-5-20(35-21)19-12-27-14-34-19/h2-6,9,12,14,16H,1,7-8,10-11,13H2,(H,28,29,33)/t16-,25- | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50458593
(CHEMBL4204572 | US10752615, Compound 30)Show SMILES CC(F)(F)c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wU:23.28,21.23,(21.07,-29.11,;21.21,-27.57,;21.97,-26.23,;22.75,-27.56,;19.96,-26.68,;19.95,-25.15,;18.49,-24.68,;17.6,-25.94,;18.51,-27.17,;16.07,-25.95,;15.29,-24.62,;15.3,-27.29,;13.76,-27.3,;12.84,-26.05,;11.37,-26.54,;10.04,-25.77,;8.71,-26.54,;8.71,-28.09,;10.04,-28.86,;11.38,-28.09,;12.86,-28.56,;13.34,-30.02,;14.72,-30.71,;14.02,-32.09,;12.65,-31.39,;15.52,-32.42,;15.68,-33.95,;14.27,-34.57,;13.24,-33.42,;13.94,-36.08,;15.08,-37.11,;12.47,-36.54,;12.14,-38.05,)| Show InChI InChI=1S/C24H24F2N4O2S/c1-3-20(31)29-11-10-24(14-29)12-15(13-24)30-17-7-5-4-6-16(17)27-22(30)28-21(32)18-8-9-19(33-18)23(2,25)26/h3-9,15H,1,10-14H2,2H3,(H,27,28,32)/t15-,24- | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50458593
(CHEMBL4204572 | US10752615, Compound 30)Show SMILES CC(F)(F)c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wU:23.28,21.23,(21.07,-29.11,;21.21,-27.57,;21.97,-26.23,;22.75,-27.56,;19.96,-26.68,;19.95,-25.15,;18.49,-24.68,;17.6,-25.94,;18.51,-27.17,;16.07,-25.95,;15.29,-24.62,;15.3,-27.29,;13.76,-27.3,;12.84,-26.05,;11.37,-26.54,;10.04,-25.77,;8.71,-26.54,;8.71,-28.09,;10.04,-28.86,;11.38,-28.09,;12.86,-28.56,;13.34,-30.02,;14.72,-30.71,;14.02,-32.09,;12.65,-31.39,;15.52,-32.42,;15.68,-33.95,;14.27,-34.57,;13.24,-33.42,;13.94,-36.08,;15.08,-37.11,;12.47,-36.54,;12.14,-38.05,)| Show InChI InChI=1S/C24H24F2N4O2S/c1-3-20(31)29-11-10-24(14-29)12-15(13-24)30-17-7-5-4-6-16(17)27-22(30)28-21(32)18-8-9-19(33-18)23(2,25)26/h3-9,15H,1,10-14H2,2H3,(H,27,28,32)/t15-,24- | PDB
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Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay |
ACS Med Chem Lett 9: 587-589 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00178
BindingDB Entry DOI: 10.7270/Q22V2JQN |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458243
(US10752615, Compound 141)Show SMILES Nc1cc(ncn1)-c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wU:24.27,26.30,(8.3,4.58,;6.96,3.81,;5.63,4.58,;4.29,3.81,;4.29,2.27,;5.63,1.5,;6.96,2.27,;2.96,4.58,;2.96,6.12,;1.5,6.6,;.59,5.35,;1.5,4.11,;-.95,5.35,;-1.72,6.68,;-1.72,4.02,;-3.26,4.02,;-4.16,5.26,;-5.63,4.79,;-6.96,5.56,;-8.3,4.79,;-8.3,3.25,;-6.96,2.48,;-5.63,3.25,;-4.16,2.77,;-3.77,1.28,;-2.43,.51,;-3.2,-.82,;-4.54,-.05,;-1.74,-1.3,;-1.74,-2.84,;-3.2,-3.31,;-4.11,-2.07,;-3.6,-4.8,;-2.51,-5.89,;-5.09,-5.2,;-5.49,-6.68,)| Show InChI InChI=1S/C26H25N7O2S/c1-2-23(34)32-10-9-26(14-32)12-16(13-26)33-19-6-4-3-5-17(19)30-25(33)31-24(35)21-8-7-20(36-21)18-11-22(27)29-15-28-18/h2-8,11,15-16H,1,9-10,12-14H2,(H2,27,28,29)(H,30,31,35)/t16-,26- | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM13216
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1 Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) | PDB
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| Article
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| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Center for Molecular Medicine of the Austrian Academy of Sciences
Curated by ChEMBL
| Assay Description
Inhibition of TXK |
Leukemia 23: 477-85 (2009)
Article DOI: 10.1038/leu.2008.334
BindingDB Entry DOI: 10.7270/Q22Z15R6 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM384538
((R)-N-(1-((1-acryloylpyrrolidin-2-yl)methyl)-5-(((...)Show SMILES C=CC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)-c2cnco2)nc2cc(CNCC3CC3)ccc12 |r| Show InChI InChI=1S/C28H30N6O3S/c1-2-26(35)33-11-3-4-20(33)16-34-22-8-7-19(14-29-13-18-5-6-18)12-21(22)31-28(34)32-27(36)25-10-9-24(38-25)23-15-30-17-37-23/h2,7-10,12,15,17-18,20,29H,1,3-6,11,13-14,16H2,(H,31,32,36)/t20-/m1/s1 | PDB
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Universita degli Studi di Firenze
| Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa... |
Bioorg Med Chem Lett 18: 2567-73 (2008)
BindingDB Entry DOI: 10.7270/Q21Z46RF |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458162
(US10752615, Compound 54)Show SMILES CC(C)C(=O)N(C)c1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r,wU:12.11,14.14,(-10.15,4.58,;-8.81,5.35,;-8.81,6.89,;-7.48,4.58,;-7.48,3.04,;-6.15,5.35,;-6.15,6.89,;-4.81,4.58,;-4.81,3.04,;-3.48,2.27,;-2.15,3.04,;-.68,2.57,;-.28,1.08,;1.05,.31,;.28,-1.03,;-1.05,-.26,;1.75,-1.5,;1.75,-3.04,;.28,-3.52,;-.62,-2.27,;-.12,-5.01,;.97,-6.09,;-1.6,-5.4,;-2,-6.89,;.22,3.81,;1.76,3.81,;2.53,5.14,;1.76,6.48,;4.07,5.14,;4.98,6.39,;6.44,5.91,;6.44,4.37,;4.98,3.9,;7.78,3.6,;9.24,4.08,;10.15,2.83,;9.24,1.59,;7.78,2.06,;-.68,5.06,;-2.15,4.58,;-3.48,5.35,)| Show InChI InChI=1S/C30H32N6O4S/c1-5-26(37)35-11-10-30(16-35)13-20(14-30)36-22-7-6-19(34(4)28(39)18(2)3)12-21(22)32-29(36)33-27(38)25-9-8-24(41-25)23-15-31-17-40-23/h5-9,12,15,17-18,20H,1,10-11,13-14,16H2,2-4H3,(H,32,33,38)/t20-,30- | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM384542
(N-(1-(((R)-1-acryloylpyrrolidin-2-yl)methyl)-5-(((...)Show SMILES C[C@H](CO)NCc1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r| Show InChI InChI=1S/C27H30N6O4S/c1-3-25(35)32-10-4-5-19(32)14-33-21-7-6-18(12-29-17(2)15-34)11-20(21)30-27(33)31-26(36)24-9-8-23(38-24)22-13-28-16-37-22/h3,6-9,11,13,16-17,19,29,34H,1,4-5,10,12,14-15H2,2H3,(H,30,31,36)/t17-,19-/m1/s1 | PDB
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Universita degli Studi di Firenze
| Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa... |
Bioorg Med Chem Lett 18: 2567-73 (2008)
BindingDB Entry DOI: 10.7270/Q21Z46RF |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM384543
((R)-N-(1-((1-acryloylpyrrolidin-2-yl)methyl)-5-(((...)Show SMILES CC(C)(O)CNCc1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r| Show InChI InChI=1S/C28H32N6O4S/c1-4-25(35)33-11-5-6-19(33)15-34-21-8-7-18(13-29-16-28(2,3)37)12-20(21)31-27(34)32-26(36)24-10-9-23(39-24)22-14-30-17-38-22/h4,7-10,12,14,17,19,29,37H,1,5-6,11,13,15-16H2,2-3H3,(H,31,32,36)/t19-/m1/s1 | PDB
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Universita degli Studi di Firenze
| Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa... |
Bioorg Med Chem Lett 18: 2567-73 (2008)
BindingDB Entry DOI: 10.7270/Q21Z46RF |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM384541
(N-(1-(((R)-1-acryloylpyrrolidin-2-yl)methyl)-5-(((...)Show SMILES C[C@@H](CO)NCc1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r| Show InChI InChI=1S/C27H30N6O4S/c1-3-25(35)32-10-4-5-19(32)14-33-21-7-6-18(12-29-17(2)15-34)11-20(21)30-27(33)31-26(36)24-9-8-23(38-24)22-13-28-16-37-22/h3,6-9,11,13,16-17,19,29,34H,1,4-5,10,12,14-15H2,2H3,(H,30,31,36)/t17-,19+/m0/s1 | PDB
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Universita degli Studi di Firenze
| Assay Description
The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa... |
Bioorg Med Chem Lett 18: 2567-73 (2008)
BindingDB Entry DOI: 10.7270/Q21Z46RF |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458202
(US10752615, Compound 98)Show SMILES COC(=O)c1ccc(s1)C(=O)Nc1nc2ccccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wD:21.23,23.26,(-.44,-6.19,;.97,-5.56,;1.13,-4.03,;2.54,-3.4,;-.11,-3.12,;-1.58,-3.6,;-2.48,-2.35,;-1.58,-1.11,;-.11,-1.58,;-2.05,.36,;-1.02,1.5,;-3.56,.68,;-4.04,2.14,;-5.5,2.62,;-5.5,4.16,;-6.65,5.19,;-6.33,6.7,;-4.86,7.17,;-3.72,6.14,;-4.04,4.63,;-3.13,3.39,;-1.59,3.39,;-.5,2.3,;.59,3.39,;-.5,4.48,;1.49,2.14,;2.96,2.62,;2.96,4.16,;1.49,4.63,;4.2,5.06,;4.04,6.6,;5.61,4.44,;6.86,5.34,)| Show InChI InChI=1S/C24H24N4O4S/c1-3-20(29)27-11-10-24(14-27)12-15(13-24)28-17-7-5-4-6-16(17)25-23(28)26-21(30)18-8-9-19(33-18)22(31)32-2/h3-9,15H,1,10-14H2,2H3,(H,25,26,30)/t15-,24- | PDB
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| n/a | n/a | 0.310 | n/a | n/a | n/a | n/a | n/a | n/a |
GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50458603
(CHEMBL4216529 | US10752615, Compound 42)Show SMILES O[C@H]1CC[C@@H](CC1)NCc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r,wU:16.19,14.14,4.7,wD:1.0,(27.35,-24.1,;28.68,-24.87,;28.67,-26.42,;30.01,-27.19,;31.34,-26.42,;31.34,-24.88,;30.02,-24.11,;32.67,-27.19,;34,-26.42,;35.34,-27.19,;35.34,-28.73,;36.67,-29.51,;38.01,-28.73,;39.49,-29.21,;39.97,-30.66,;41.34,-31.36,;40.65,-32.73,;39.28,-32.04,;42.15,-33.06,;42.31,-34.6,;40.9,-35.22,;39.87,-34.06,;40.57,-36.72,;41.71,-37.76,;39.1,-37.19,;38.77,-38.69,;40.39,-27.94,;41.93,-27.94,;42.7,-26.6,;41.92,-25.27,;44.23,-26.59,;45.12,-25.33,;46.58,-25.79,;46.59,-27.33,;45.14,-27.81,;47.84,-28.22,;49.3,-27.73,;50.21,-28.96,;49.32,-30.21,;47.86,-29.75,;39.47,-26.7,;38,-27.18,;36.67,-26.42,)| Show InChI InChI=1S/C32H36N6O4S/c1-2-29(40)37-12-11-32(18-37)14-22(15-32)38-25-8-3-20(16-34-21-4-6-23(39)7-5-21)13-24(25)35-31(38)36-30(41)28-10-9-27(43-28)26-17-33-19-42-26/h2-3,8-10,13,17,19,21-23,34,39H,1,4-7,11-12,14-16,18H2,(H,35,36,41)/t21-,22-,23-,32- | PDB
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PubMed
| n/a | n/a | 0.320 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay |
ACS Med Chem Lett 9: 587-589 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00178
BindingDB Entry DOI: 10.7270/Q22V2JQN |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458151
(US10752615, Compound 43)Show SMILES O[C@H]1C[C@@H](C1)NCc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r,wU:12.12,14.15,3.5,wD:1.0,(-11.09,7.05,;-9.76,6.28,;-9.36,4.79,;-7.87,5.19,;-8.27,6.68,;-6.54,4.42,;-5.2,5.19,;-3.87,4.42,;-3.87,2.88,;-2.54,2.11,;-1.2,2.88,;.26,2.41,;.66,.92,;1.99,.15,;1.22,-1.19,;-.11,-.42,;2.69,-1.66,;2.69,-3.2,;1.22,-3.68,;.32,-2.43,;.83,-5.16,;1.91,-6.25,;-.66,-5.56,;-1.06,-7.05,;1.17,3.65,;2.71,3.65,;3.48,4.99,;2.71,6.32,;5.02,4.99,;5.92,6.23,;7.39,5.76,;7.39,4.22,;5.92,3.74,;8.72,3.45,;10.19,3.92,;11.09,2.68,;10.19,1.43,;8.72,1.91,;.26,4.9,;-1.2,4.42,;-2.54,5.19,)| Show InChI InChI=1S/C30H32N6O4S/c1-2-27(38)35-8-7-30(16-35)12-20(13-30)36-23-4-3-18(14-32-19-10-21(37)11-19)9-22(23)33-29(36)34-28(39)26-6-5-25(41-26)24-15-31-17-40-24/h2-6,9,15,17,19-21,32,37H,1,7-8,10-14,16H2,(H,33,34,39)/t19-,20-,21-,30- | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM50458603
(CHEMBL4216529 | US10752615, Compound 42)Show SMILES O[C@H]1CC[C@@H](CC1)NCc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r,wU:16.19,14.14,4.7,wD:1.0,(27.35,-24.1,;28.68,-24.87,;28.67,-26.42,;30.01,-27.19,;31.34,-26.42,;31.34,-24.88,;30.02,-24.11,;32.67,-27.19,;34,-26.42,;35.34,-27.19,;35.34,-28.73,;36.67,-29.51,;38.01,-28.73,;39.49,-29.21,;39.97,-30.66,;41.34,-31.36,;40.65,-32.73,;39.28,-32.04,;42.15,-33.06,;42.31,-34.6,;40.9,-35.22,;39.87,-34.06,;40.57,-36.72,;41.71,-37.76,;39.1,-37.19,;38.77,-38.69,;40.39,-27.94,;41.93,-27.94,;42.7,-26.6,;41.92,-25.27,;44.23,-26.59,;45.12,-25.33,;46.58,-25.79,;46.59,-27.33,;45.14,-27.81,;47.84,-28.22,;49.3,-27.73,;50.21,-28.96,;49.32,-30.21,;47.86,-29.75,;39.47,-26.7,;38,-27.18,;36.67,-26.42,)| Show InChI InChI=1S/C32H36N6O4S/c1-2-29(40)37-12-11-32(18-37)14-22(15-32)38-25-8-3-20(16-34-21-4-6-23(39)7-5-21)13-24(25)35-31(38)36-30(41)28-10-9-27(43-28)26-17-33-19-42-26/h2-3,8-10,13,17,19,21-23,34,39H,1,4-7,11-12,14-16,18H2,(H,35,36,41)/t21-,22-,23-,32- | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase TXK
(Homo sapiens (Human)) | BDBM458141
(US10752615, Compound 33)Show SMILES C[C@H](NCc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(nc3)-c3ccccc3)nc2c1)C(C)(C)C |r,wU:9.8,11.11,wD:1.0,(-8.96,6.89,;-8.96,5.35,;-7.63,4.58,;-6.29,5.35,;-4.96,4.58,;-4.96,3.04,;-3.63,2.27,;-2.29,3.04,;-.83,2.57,;-.43,1.08,;.9,.31,;.13,-1.03,;-1.2,-.26,;1.6,-1.5,;1.6,-3.04,;.13,-3.52,;-.77,-2.27,;-.26,-5.01,;.83,-6.09,;-1.75,-5.4,;-2.15,-6.89,;.08,3.81,;1.62,3.81,;2.39,5.14,;1.62,6.48,;3.93,5.14,;4.7,3.81,;6.24,3.81,;7.01,5.14,;6.24,6.48,;4.7,6.48,;8.55,5.14,;9.32,3.81,;10.86,3.81,;11.63,5.14,;10.86,6.48,;9.32,6.48,;-.83,5.06,;-2.29,4.58,;-3.63,5.35,;-10.29,4.58,;-11.63,5.35,;-10.29,3.04,;-11.63,3.81,)| Show InChI InChI=1S/C36H42N6O2/c1-6-32(43)41-17-16-36(23-41)19-28(20-36)42-31-15-12-25(21-37-24(2)35(3,4)5)18-30(31)39-34(42)40-33(44)27-13-14-29(38-22-27)26-10-8-7-9-11-26/h6-15,18,22,24,28,37H,1,16-17,19-21,23H2,2-5H3,(H,39,40,44)/t24-,28-,36-/m0/s1 | PDB
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GB005, Inc.
US Patent
| Assay Description
The in vitro kinase assays were performed at Nanosyn (Santa Clara, Calif.) utilizing microfluidic detection technology. The test compounds were seria... |
US Patent US10752615 (2020)
BindingDB Entry DOI: 10.7270/Q2G163WG |
More data for this
Ligand-Target Pair | |
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