Found 18 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50002449 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 ITK/TSK
(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
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.340 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of ITK (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 ITK/TSK
(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
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.410 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of ITK (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 ITK/TSK
(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
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.530 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of ITK (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 ITK/TSK
(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
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.580 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of ITK (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 ITK/TSK
(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
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.640 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of ITK (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 ITK/TSK
(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
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.670 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of ITK (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 ITK/TSK
(Homo sapiens (Human)) | BDBM50458595
(CHEMBL4215147 | US10752615, Compound 44)Show SMILES CC(C)(CO)CNCc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r,wU:15.17,13.12,(57.21,-6.44,;56.45,-5.11,;55.68,-6.44,;55.12,-4.34,;53.79,-5.11,;57.79,-4.34,;59.13,-5.11,;60.46,-4.34,;61.79,-5.11,;61.79,-6.65,;63.13,-7.43,;64.47,-6.65,;65.94,-7.13,;66.42,-8.58,;67.8,-9.28,;67.1,-10.66,;65.73,-9.96,;68.61,-10.98,;68.76,-12.52,;67.35,-13.14,;66.33,-11.99,;67.02,-14.64,;68.16,-15.68,;65.55,-15.11,;65.23,-16.61,;66.85,-5.86,;68.39,-5.86,;69.15,-4.52,;68.37,-3.19,;70.69,-4.51,;71.57,-3.25,;73.04,-3.71,;73.05,-5.25,;71.59,-5.73,;74.3,-6.14,;75.76,-5.65,;76.67,-6.88,;75.78,-8.13,;74.32,-7.67,;65.93,-4.62,;64.46,-5.1,;63.12,-4.34,)| Show InChI InChI=1S/C31H36N6O4S/c1-4-27(39)36-10-9-31(17-36)12-21(13-31)37-23-6-5-20(14-32-16-30(2,3)18-38)11-22(23)34-29(37)35-28(40)26-8-7-25(42-26)24-15-33-19-41-24/h4-8,11,15,19,21,32,38H,1,9-10,12-14,16-18H2,2-3H3,(H,34,35,40)/t21-,31- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of ITK (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 ITK/TSK
(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
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.720 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of ITK (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 ITK/TSK
(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
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.810 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of ITK (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 ITK/TSK
(Homo sapiens (Human)) | BDBM50458594
(CHEMBL4202941 | US10752615, Compound 37)Show SMILES CC(C)(CO)CNCc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)C(F)F)nc2c1 |r,wU:15.17,13.12,(31.69,-7.25,;30.92,-5.92,;30.15,-7.24,;29.6,-5.15,;28.26,-5.92,;32.26,-5.15,;33.6,-5.92,;34.93,-5.15,;36.26,-5.92,;36.26,-7.46,;37.6,-8.23,;38.94,-7.46,;40.42,-7.93,;40.9,-9.39,;42.27,-10.08,;41.58,-11.46,;40.2,-10.77,;43.08,-11.79,;43.23,-13.33,;41.82,-13.94,;40.8,-12.79,;41.49,-15.45,;42.63,-16.49,;40.03,-15.92,;39.7,-17.42,;41.32,-6.67,;42.86,-6.66,;43.62,-5.33,;42.84,-4,;45.16,-5.31,;46.05,-4.06,;47.51,-4.52,;47.52,-6.05,;46.07,-6.54,;48.77,-6.95,;50.17,-6.31,;48.62,-8.48,;40.4,-5.42,;38.93,-5.91,;37.59,-5.15,)| Show InChI InChI=1S/C29H35F2N5O3S/c1-4-24(38)35-10-9-29(16-35)12-19(13-29)36-21-6-5-18(14-32-15-28(2,3)17-37)11-20(21)33-27(36)34-26(39)23-8-7-22(40-23)25(30)31/h4-8,11,19,25,32,37H,1,9-10,12-17H2,2-3H3,(H,33,34,39)/t19-,29- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.870 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of ITK (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 ITK/TSK
(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
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.920 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of ITK (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 ITK/TSK
(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
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.990 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of ITK (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 ITK/TSK
(Homo sapiens (Human)) | BDBM50458599
(CHEMBL4218914 | US10752615, Compound 27)Show SMILES FC(F)c1ccc(s1)C(=O)Nc1nc2cc(CN3CCOCC3)ccc2n1[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wU:29.35,27.30,(22.81,-7.77,;22.96,-6.23,;24.36,-5.6,;21.71,-5.34,;21.69,-3.81,;20.23,-3.34,;19.34,-4.6,;20.25,-5.82,;17.81,-4.61,;17.03,-3.28,;17.05,-5.95,;15.51,-5.96,;14.59,-4.71,;13.11,-5.2,;11.78,-4.43,;10.45,-5.2,;9.12,-4.43,;7.78,-5.2,;6.44,-4.43,;5.11,-5.19,;5.1,-6.73,;6.44,-7.51,;7.78,-6.74,;10.45,-6.75,;11.78,-7.52,;13.12,-6.75,;14.6,-7.22,;15.08,-8.68,;16.46,-9.37,;15.76,-10.75,;14.39,-10.05,;17.27,-11.08,;17.42,-12.61,;16.01,-13.23,;14.98,-12.08,;15.68,-14.73,;16.82,-15.77,;14.21,-15.2,;13.88,-16.71,)| Show InChI InChI=1S/C28H31F2N5O3S/c1-2-24(36)34-8-7-28(17-34)14-19(15-28)35-21-4-3-18(16-33-9-11-38-12-10-33)13-20(21)31-27(35)32-26(37)23-6-5-22(39-23)25(29)30/h2-6,13,19,25H,1,7-12,14-17H2,(H,31,32,37)/t19-,28- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of ITK (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 ITK/TSK
(Homo sapiens (Human)) | BDBM50458602
(CHEMBL4210857 | US10752615, Compound 19)Show SMILES C[C@H](NCc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(cc3)C#N)nc2c1)C(C)(C)C |r,wU:11.13,9.8,wD:1.0,(54.44,-2.43,;54.44,-3.97,;55.77,-4.74,;57.11,-3.97,;58.44,-4.74,;58.44,-6.28,;59.77,-7.05,;61.11,-6.28,;62.59,-6.75,;63.07,-8.21,;64.45,-8.9,;63.75,-10.28,;62.38,-9.59,;65.25,-10.61,;65.41,-12.14,;64,-12.76,;62.97,-11.61,;63.67,-14.27,;64.81,-15.3,;62.2,-14.73,;61.87,-16.24,;63.49,-5.49,;65.03,-5.48,;65.8,-4.14,;65.02,-2.82,;67.33,-4.13,;68.1,-5.46,;69.64,-5.45,;70.39,-4.11,;69.61,-2.78,;68.08,-2.8,;71.93,-4.1,;73.47,-4.08,;62.58,-4.24,;61.1,-4.73,;59.77,-3.97,;53.1,-4.74,;51.77,-3.97,;53.1,-6.28,;51.76,-5.5,)| Show InChI InChI=1S/C32H38N6O2/c1-6-28(39)37-14-13-32(20-37)16-25(17-32)38-27-12-9-23(19-34-21(2)31(3,4)5)15-26(27)35-30(38)36-29(40)24-10-7-22(18-33)8-11-24/h6-12,15,21,25,34H,1,13-14,16-17,19-20H2,2-5H3,(H,35,36,40)/t21-,25-,32-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of ITK (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 ITK/TSK
(Homo sapiens (Human)) | BDBM50458598
(CHEMBL4215807 | US10752615, Compound 25)Show SMILES C[C@H](NCc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccns3)nc2c1)C(C)(C)C |r,wU:11.13,9.8,wD:1.0,(55.89,-27.48,;55.89,-29.02,;57.23,-29.79,;58.56,-29.02,;59.89,-29.79,;59.89,-31.33,;61.23,-32.1,;62.57,-31.33,;64.04,-31.8,;64.52,-33.26,;65.9,-33.95,;65.2,-35.33,;63.83,-34.64,;66.71,-35.66,;66.86,-37.2,;65.45,-37.81,;64.43,-36.66,;65.12,-39.32,;66.26,-40.36,;63.65,-39.79,;63.33,-41.29,;64.95,-30.54,;66.49,-30.53,;67.25,-29.2,;66.47,-27.87,;68.79,-29.18,;69.67,-27.93,;71.14,-28.39,;71.15,-29.92,;69.69,-30.41,;64.03,-29.29,;62.56,-29.78,;61.22,-29.02,;54.56,-29.79,;53.22,-29.02,;54.56,-31.33,;53.21,-30.55,)| Show InChI InChI=1S/C28H36N6O2S/c1-6-24(35)33-12-10-28(17-33)14-20(15-28)34-22-8-7-19(16-29-18(2)27(3,4)5)13-21(22)31-26(34)32-25(36)23-9-11-30-37-23/h6-9,11,13,18,20,29H,1,10,12,14-17H2,2-5H3,(H,31,32,36)/t18-,20-,28-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of ITK (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 ITK/TSK
(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
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of ITK (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 ITK/TSK
(Homo sapiens (Human)) | BDBM50458591
(CHEMBL4206487 | US10752615, Compound 2)Show SMILES C[C@H](NCc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)C(F)F)nc2c1)C(C)(C)C |r,wU:11.13,9.8,wD:1.0,(29.61,-4,;29.61,-5.54,;30.95,-6.31,;32.28,-5.54,;33.61,-6.31,;33.61,-7.85,;34.94,-8.62,;36.29,-7.85,;37.76,-8.32,;38.24,-9.78,;39.62,-10.47,;38.92,-11.85,;37.55,-11.16,;40.43,-12.18,;40.58,-13.71,;39.17,-14.33,;38.15,-13.18,;38.84,-15.84,;39.98,-16.87,;37.37,-16.31,;37.05,-17.81,;38.67,-7.06,;40.21,-7.05,;40.97,-5.72,;40.19,-4.39,;42.5,-5.7,;43.4,-4.45,;44.87,-4.92,;44.88,-6.46,;43.42,-6.94,;46.13,-7.36,;45.98,-8.89,;47.53,-6.72,;37.75,-5.81,;36.28,-6.3,;34.94,-5.54,;28.28,-6.31,;26.94,-5.54,;28.28,-7.85,;26.93,-7.07,)| Show InChI InChI=1S/C30H37F2N5O2S/c1-6-25(38)36-12-11-30(17-36)14-20(15-30)37-22-8-7-19(16-33-18(2)29(3,4)5)13-21(22)34-28(37)35-27(39)24-10-9-23(40-24)26(31)32/h6-10,13,18,20,26,33H,1,11-12,14-17H2,2-5H3,(H,34,35,39)/t18-,20-,30-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of ITK (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 ITK/TSK
(Homo sapiens (Human)) | BDBM50458590
(CHEMBL4202618 | US10752615, Compound 13)Show SMILES C[C@H](NCc1ccc2n([C@H]3C[C@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3cncs3)nc2c1)C(C)(C)C |r,wU:11.13,9.8,wD:1.0,(7.15,-27.46,;7.15,-29,;8.48,-29.76,;9.82,-28.99,;11.15,-29.76,;11.15,-31.31,;12.48,-32.08,;13.82,-31.31,;15.3,-31.78,;15.78,-33.24,;17.16,-33.93,;16.46,-35.31,;15.09,-34.61,;17.97,-35.64,;18.12,-37.17,;16.71,-37.79,;15.68,-36.64,;16.38,-39.29,;17.52,-40.33,;14.91,-39.76,;14.58,-41.27,;16.21,-30.52,;17.75,-30.51,;18.51,-29.17,;17.73,-27.84,;20.04,-29.16,;20.94,-27.91,;22.41,-28.38,;22.42,-29.92,;20.95,-30.4,;15.29,-29.27,;13.81,-29.76,;12.48,-28.99,;5.82,-29.77,;4.48,-29,;5.82,-31.31,;4.47,-30.53,)| Show InChI InChI=1S/C28H36N6O2S/c1-6-24(35)33-10-9-28(16-33)12-20(13-28)34-22-8-7-19(14-30-18(2)27(3,4)5)11-21(22)31-26(34)32-25(36)23-15-29-17-37-23/h6-8,11,15,17-18,20,30H,1,9-10,12-14,16H2,2-5H3,(H,31,32,36)/t18-,20-,28-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University School of Pharmacy
Curated by ChEMBL
| Assay Description
Inhibition of ITK (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 | |
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