Found 113 hits with Last Name = 'trani' and Initial = 'g' 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)) | BDBM50037076
(CHEMBL3355737)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)C2CCCC2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(11.82,-31.11,;11.83,-29.57,;13.16,-28.8,;13.17,-27.26,;11.84,-26.5,;10.5,-27.26,;10.5,-28.8,;11.83,-24.96,;10.5,-24.19,;9.16,-24.96,;7.83,-24.19,;7.83,-22.65,;9.16,-21.88,;9.15,-20.34,;10.49,-19.56,;11.9,-20.19,;12.93,-19.05,;12.15,-17.72,;10.65,-18.04,;14.46,-19.19,;15.24,-20.52,;16.74,-20.2,;16.9,-18.67,;15.49,-18.04,;10.49,-22.64,;6.49,-24.96,;7.25,-26.29,;5.72,-26.28,;5.16,-24.19,;5.17,-22.65,;3.84,-21.88,;2.5,-22.65,;2.51,-24.2,;3.84,-24.96,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec UK Ltd
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 24: 5818-23 (2014)
Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50037066
(CHEMBL3355728)Show SMILES Cc1cnc(Nc2cc(cc(N[C@H]3CC[C@H](O)CC3)n2)S(=O)(=O)c2ccccc2)s1 |r,wU:12.11,wD:15.15,(26,-11.56,;24.47,-11.4,;23.69,-10.07,;22.19,-10.39,;22.03,-11.92,;20.69,-12.69,;20.7,-14.23,;19.37,-15,;19.37,-16.55,;20.7,-17.32,;22.04,-16.55,;23.37,-17.31,;23.38,-18.85,;24.71,-19.61,;24.7,-21.15,;23.37,-21.92,;23.37,-23.46,;22.04,-21.15,;22.04,-19.62,;22.03,-15,;18.03,-17.31,;18.79,-18.64,;17.26,-18.64,;16.7,-16.54,;16.71,-15,;15.38,-14.23,;14.04,-15,;14.05,-16.55,;15.38,-17.31,;23.44,-12.55,)| Show InChI InChI=1S/C21H24N4O3S2/c1-14-13-22-21(29-14)25-20-12-18(30(27,28)17-5-3-2-4-6-17)11-19(24-20)23-15-7-9-16(26)10-8-15/h2-6,11-13,15-16,26H,7-10H2,1H3,(H2,22,23,24,25)/t15-,16- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec UK Ltd
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 24: 5818-23 (2014)
Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50037077
(CHEMBL3355738)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)C2CCCCC2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(26.39,-31.95,;26.39,-30.41,;27.73,-29.64,;27.73,-28.09,;26.4,-27.34,;25.06,-28.1,;25.06,-29.63,;26.4,-25.8,;25.06,-25.03,;23.73,-25.8,;22.39,-25.03,;22.39,-23.48,;23.72,-22.71,;23.72,-21.17,;25.05,-20.4,;26.46,-21.03,;27.49,-19.88,;26.71,-18.55,;25.21,-18.88,;29.01,-20.04,;29.64,-21.44,;31.16,-21.6,;32.07,-20.36,;31.44,-18.95,;29.91,-18.79,;25.06,-23.48,;21.05,-25.79,;21.81,-27.12,;20.28,-27.12,;19.72,-25.03,;19.73,-23.49,;18.4,-22.72,;17.07,-23.49,;17.07,-25.03,;18.4,-25.8,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.380 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec UK Ltd
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 24: 5818-23 (2014)
Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50443182
(CHEMBL3086538)Show SMILES CCN(CC)Cc1cc(ccc1OC)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1 |r| Show InChI InChI=1S/C26H29N5O2S/c1-4-31(5-2)15-18-10-17(7-9-23(18)33-3)20-12-21(20)25(32)30-26-29-22-8-6-16(11-24(22)34-26)19-13-27-28-14-19/h6-11,13-14,20-21H,4-5,12,15H2,1-3H3,(H,27,28)(H,29,30,32)/t20-,21+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec (UK) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 23: 6331-5 (2013)
Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50443181
(CHEMBL3086535)Show SMILES CN(C)Cc1ccc(cc1)C1CC1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1 Show InChI InChI=1S/C23H23N5OS/c1-28(2)13-14-3-5-15(6-4-14)18-10-19(18)22(29)27-23-26-20-8-7-16(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec (UK) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 23: 6331-5 (2013)
Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50443180
(CHEMBL3086536)Show SMILES CN(C)Cc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1 |r| Show InChI InChI=1S/C23H23N5OS/c1-28(2)13-14-3-5-15(6-4-14)18-10-19(18)22(29)27-23-26-20-8-7-16(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)/t18-,19+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec (UK) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 23: 6331-5 (2013)
Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50037070
(CHEMBL3355732)Show SMILES COc1ccc(cc1)-c1cc(Nc2cc(cc(N[C@H]3CC[C@H](O)CC3)n2)S(=O)(=O)c2ccccc2)n[nH]1 |r,wU:18.18,wD:21.22,(12.08,-20.69,;11.44,-19.28,;9.91,-19.13,;9.01,-20.38,;7.48,-20.22,;6.85,-18.81,;7.74,-17.57,;9.27,-17.72,;5.32,-18.66,;4.29,-19.8,;2.88,-19.17,;1.55,-19.95,;1.55,-21.49,;.22,-22.26,;.22,-23.8,;1.55,-24.57,;2.89,-23.8,;4.23,-24.57,;4.23,-26.11,;5.56,-26.87,;5.56,-28.41,;4.22,-29.18,;4.22,-30.72,;2.89,-28.41,;2.89,-26.87,;2.89,-22.25,;-1.12,-24.57,;-.36,-25.9,;-1.9,-25.89,;-2.45,-23.8,;-2.45,-22.26,;-3.78,-21.49,;-5.12,-22.26,;-5.1,-23.81,;-3.78,-24.57,;3.04,-17.65,;4.54,-17.32,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec UK Ltd
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 24: 5818-23 (2014)
Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415362
(CHEMBL601857)Show SMILES Cc1ncc(-c2cc(Cl)cc(c2)-c2nnc(CC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)o2)n1C Show InChI InChI=1S/C26H25ClN8O3/c1-15-29-14-21(33(15)2)16-10-17(12-18(27)11-16)25-32-31-22(38-25)13-23(36)34-8-5-19(6-9-34)35-20-4-3-7-28-24(20)30-26(35)37/h3-4,7,10-12,14,19H,5-6,8-9,13H2,1-2H3,(H,28,30,37) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.58 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50037074
(CHEMBL3355736)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)C2CCC2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(26.41,-16.6,;26.41,-15.06,;27.75,-14.29,;27.75,-12.74,;26.42,-11.99,;25.08,-12.75,;25.08,-14.28,;26.42,-10.45,;25.08,-9.68,;23.75,-10.45,;22.41,-9.68,;22.41,-8.14,;23.74,-7.36,;23.74,-5.82,;25.07,-5.05,;26.48,-5.68,;27.51,-4.53,;26.74,-3.2,;25.23,-3.53,;29.04,-4.69,;30.01,-5.89,;31.2,-4.92,;30.23,-3.72,;25.08,-8.13,;21.07,-10.45,;21.83,-11.78,;20.3,-11.77,;19.74,-9.68,;19.75,-8.14,;18.42,-7.37,;17.09,-8.14,;17.09,-9.68,;18.42,-10.45,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec UK Ltd
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 24: 5818-23 (2014)
Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50037071
(CHEMBL3355733)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)-c2ccc(F)cc2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(22.41,-30.72,;22.41,-29.18,;23.75,-28.41,;23.75,-26.87,;22.42,-26.11,;21.08,-26.87,;21.08,-28.41,;22.42,-24.57,;21.08,-23.8,;19.75,-24.57,;18.41,-23.8,;18.41,-22.26,;19.74,-21.49,;19.74,-19.95,;21.07,-19.17,;22.48,-19.8,;23.51,-18.66,;22.74,-17.32,;21.23,-17.65,;25.04,-18.81,;25.67,-20.22,;27.2,-20.38,;28.1,-19.13,;29.63,-19.28,;27.46,-17.72,;25.94,-17.57,;21.08,-22.25,;17.07,-24.57,;17.83,-25.9,;16.3,-25.89,;15.74,-23.8,;15.75,-22.26,;14.42,-21.49,;13.09,-22.26,;13.09,-23.81,;14.42,-24.57,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec UK Ltd
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 24: 5818-23 (2014)
Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50443178
(CHEMBL3086537)Show SMILES CN(C)Cc1cccc(c1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1 |r| Show InChI InChI=1S/C23H23N5OS/c1-28(2)13-14-4-3-5-16(8-14)18-10-19(18)22(29)27-23-26-20-7-6-15(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)/t18-,19+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec (UK) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 23: 6331-5 (2013)
Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50037068
(CHEMBL3355730)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)-c2ccccc2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(6.57,-15.01,;6.58,-13.47,;7.91,-12.7,;7.92,-11.16,;6.59,-10.4,;5.25,-11.16,;5.25,-12.7,;6.58,-8.86,;5.25,-8.09,;3.91,-8.86,;2.58,-8.09,;2.58,-6.55,;3.91,-5.78,;3.9,-4.24,;5.23,-3.46,;6.65,-4.09,;7.68,-2.95,;6.9,-1.62,;5.4,-1.94,;9.21,-3.1,;9.83,-4.51,;11.37,-4.67,;12.27,-3.42,;11.63,-2.01,;10.1,-1.86,;5.24,-6.54,;1.24,-8.86,;2,-10.19,;.47,-10.18,;-.1,-8.09,;-.09,-6.55,;-1.42,-5.78,;-2.76,-6.55,;-2.75,-8.1,;-1.42,-8.86,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec UK Ltd
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 24: 5818-23 (2014)
Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50443177
(CHEMBL3086533)Show SMILES COc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1 |r| Show InChI InChI=1S/C21H18N4O2S/c1-27-15-5-2-12(3-6-15)16-9-17(16)20(26)25-21-24-18-7-4-13(8-19(18)28-21)14-10-22-23-11-14/h2-8,10-11,16-17H,9H2,1H3,(H,22,23)(H,24,25,26)/t16-,17+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec (UK) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 23: 6331-5 (2013)
Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415354
(CHEMBL600836)Show SMILES Clc1cc(cc(c1)-c1ccccc1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1 Show InChI InChI=1S/C27H23ClN6O3/c28-20-14-18(17-5-2-1-3-6-17)13-19(15-20)26-32-31-23(37-26)16-24(35)33-11-8-21(9-12-33)34-22-7-4-10-29-25(22)30-27(34)36/h1-7,10,13-15,21H,8-9,11-12,16H2,(H,29,30,36) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.51 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415365
(CHEMBL609757)Show SMILES Cc1ccc(cn1)-c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1 Show InChI InChI=1S/C27H24ClN7O3/c1-16-4-5-17(15-30-16)18-11-19(13-20(28)12-18)26-33-32-23(38-26)14-24(36)34-9-6-21(7-10-34)35-22-3-2-8-29-25(22)31-27(35)37/h2-5,8,11-13,15,21H,6-7,9-10,14H2,1H3,(H,29,31,37) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.51 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415360
(CHEMBL610062)Show SMILES CCN1CCC(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1 Show InChI InChI=1S/C28H32ClN7O3/c1-2-34-10-5-18(6-11-34)19-14-20(16-21(29)15-19)27-33-32-24(39-27)17-25(37)35-12-7-22(8-13-35)36-23-4-3-9-30-26(23)31-28(36)38/h3-4,9,14-16,18,22H,2,5-8,10-13,17H2,1H3,(H,30,31,38) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415352
(CHEMBL600636)Show SMILES FC(F)(F)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1 Show InChI InChI=1S/C22H18ClF3N6O3/c23-14-9-12(8-13(10-14)22(24,25)26)20-30-29-17(35-20)11-18(33)31-6-3-15(4-7-31)32-16-2-1-5-27-19(16)28-21(32)34/h1-2,5,8-10,15H,3-4,6-7,11H2,(H,27,28,34) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.98 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415359
(CHEMBL601854)Show SMILES CN1CCC(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1 Show InChI InChI=1S/C27H30ClN7O3/c1-33-9-4-17(5-10-33)18-13-19(15-20(28)14-18)26-32-31-23(38-26)16-24(36)34-11-6-21(7-12-34)35-22-3-2-8-29-25(22)30-27(35)37/h2-3,8,13-15,17,21H,4-7,9-12,16H2,1H3,(H,29,30,37) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.98 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415361
(CHEMBL592649)Show SMILES FC(F)CN1CCC(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1 Show InChI InChI=1S/C28H30ClF2N7O3/c29-20-13-18(17-3-8-36(9-4-17)16-23(30)31)12-19(14-20)27-35-34-24(41-27)15-25(39)37-10-5-21(6-11-37)38-22-2-1-7-32-26(22)33-28(38)40/h1-2,7,12-14,17,21,23H,3-6,8-11,15-16H2,(H,32,33,40) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.98 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50442147
(CHEMBL2441269)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Cc2ccccc2)cc(Nc2nc3ccccc3s2)n1 |r,wU:1.0,wD:4.7,(34.33,-8.73,;33,-9.52,;33.02,-11.06,;31.7,-11.84,;30.36,-11.09,;30.34,-9.56,;31.66,-8.77,;29.03,-11.88,;27.69,-11.14,;26.37,-11.93,;25.03,-11.18,;23.69,-11.97,;22.36,-11.2,;22.37,-9.66,;21.03,-8.89,;19.69,-9.66,;19.69,-11.2,;21.03,-11.97,;25,-9.64,;26.32,-8.85,;26.29,-7.31,;27.5,-6.37,;27.47,-4.83,;28.92,-4.33,;29.52,-2.9,;31.04,-2.71,;31.98,-3.93,;31.38,-5.35,;29.86,-5.55,;28.98,-6.82,;27.67,-9.6,)| Show InChI InChI=1S/C24H25N5OS/c30-19-12-10-17(11-13-19)25-23-26-18(14-16-6-2-1-3-7-16)15-22(28-23)29-24-27-20-8-4-5-9-21(20)31-24/h1-9,15,17,19,30H,10-14H2,(H2,25,26,27,28,29)/t17-,19- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec UK Ltd
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 24: 5818-23 (2014)
Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50037063
(CHEMBL3355726)Show SMILES Cc1cc(Nc2cc(cc(N[C@H]3CC[C@H](O)CC3)n2)S(=O)(=O)c2ccccc2)n[nH]1 |r,wU:11.10,wD:14.14,(15.1,-16.36,;13.56,-16.21,;12.54,-17.35,;11.12,-16.72,;9.79,-17.5,;9.8,-19.04,;8.47,-19.81,;8.46,-21.35,;9.8,-22.12,;11.14,-21.35,;12.47,-22.12,;12.47,-23.66,;13.81,-24.42,;13.8,-25.96,;12.47,-26.73,;12.46,-28.27,;11.13,-25.96,;11.14,-24.42,;11.13,-19.8,;7.12,-22.12,;7.89,-23.45,;6.35,-23.44,;5.8,-21.35,;5.81,-19.81,;4.48,-19.04,;3.14,-19.81,;3.14,-21.36,;4.48,-22.12,;11.28,-15.2,;12.79,-14.88,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec UK Ltd
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 24: 5818-23 (2014)
Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415358
(CHEMBL601639)Show SMILES CN1CCN(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1 Show InChI InChI=1S/C26H29ClN8O3/c1-32-9-11-33(12-10-32)20-14-17(13-18(27)15-20)25-31-30-22(38-25)16-23(36)34-7-4-19(5-8-34)35-21-3-2-6-28-24(21)29-26(35)37/h2-3,6,13-15,19H,4-5,7-12,16H2,1H3,(H,28,29,37) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.01 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415363
(CHEMBL605579)Show SMILES CN(C)CCOc1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1 Show InChI InChI=1S/C25H28ClN7O4/c1-31(2)10-11-36-19-13-16(12-17(26)14-19)24-30-29-21(37-24)15-22(34)32-8-5-18(6-9-32)33-20-4-3-7-27-23(20)28-25(33)35/h3-4,7,12-14,18H,5-6,8-11,15H2,1-2H3,(H,27,28,35) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.01 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50037069
(CHEMBL3355731)Show SMILES COc1cccc(c1)-c1cc(Nc2cc(cc(N[C@H]3CC[C@H](O)CC3)n2)S(=O)(=O)c2ccccc2)n[nH]1 |r,wU:18.18,wD:21.22,(24.8,-7.73,;25.7,-6.49,;25.07,-5.08,;25.97,-3.83,;25.33,-2.42,;23.81,-2.27,;22.91,-3.52,;23.54,-4.92,;21.38,-3.36,;20.35,-4.51,;18.94,-3.88,;17.61,-4.65,;17.61,-6.19,;16.28,-6.96,;16.28,-8.51,;17.62,-9.28,;18.95,-8.5,;20.29,-9.27,;20.29,-10.81,;21.62,-11.57,;21.62,-13.11,;20.28,-13.88,;20.28,-15.42,;18.95,-13.11,;18.95,-11.58,;18.95,-6.95,;14.94,-9.27,;15.7,-10.6,;14.17,-10.6,;13.61,-8.5,;13.62,-6.96,;12.29,-6.19,;10.96,-6.96,;10.96,-8.51,;12.29,-9.27,;19.1,-2.35,;20.61,-2.03,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec UK Ltd
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 24: 5818-23 (2014)
Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50443189
(CHEMBL3086327)Show SMILES COc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cncc(CO)c1 |r| Show InChI InChI=1S/C24H21N3O3S/c1-30-18-5-2-15(3-6-18)19-10-20(19)23(29)27-24-26-21-7-4-16(9-22(21)31-24)17-8-14(13-28)11-25-12-17/h2-9,11-12,19-20,28H,10,13H2,1H3,(H,26,27,29)/t19-,20+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec (UK) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 23: 6331-5 (2013)
Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415355
(CHEMBL600837)Show SMILES Clc1cc(cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1)N1CCOCC1 Show InChI InChI=1S/C25H26ClN7O4/c26-17-12-16(13-19(14-17)31-8-10-36-11-9-31)24-30-29-21(37-24)15-22(34)32-6-3-18(4-7-32)33-20-2-1-5-27-23(20)28-25(33)35/h1-2,5,12-14,18H,3-4,6-11,15H2,(H,27,28,35) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.31 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415356
(CHEMBL609472)Show SMILES Cc1cc(cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1)N1CCOCC1 Show InChI InChI=1S/C26H29N7O4/c1-17-13-18(15-20(14-17)31-9-11-36-12-10-31)25-30-29-22(37-25)16-23(34)32-7-4-19(5-8-32)33-21-3-2-6-27-24(21)28-26(33)35/h2-3,6,13-15,19H,4-5,7-12,16H2,1H3,(H,27,28,35) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.31 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50443188
(CHEMBL3086329)Show SMILES COc1ccc(cc1)C1CC1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1 Show InChI InChI=1S/C21H18N4O2S/c1-27-15-5-2-12(3-6-15)16-9-17(16)20(26)25-21-24-18-7-4-13(8-19(18)28-21)14-10-22-23-11-14/h2-8,10-11,16-17H,9H2,1H3,(H,22,23)(H,24,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec (UK) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 23: 6331-5 (2013)
Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50443187
(CHEMBL3086328)Show SMILES COc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cc[nH]c(=O)c1 |r| Show InChI InChI=1S/C23H19N3O3S/c1-29-16-5-2-13(3-6-16)17-12-18(17)22(28)26-23-25-19-7-4-14(10-20(19)30-23)15-8-9-24-21(27)11-15/h2-11,17-18H,12H2,1H3,(H,24,27)(H,25,26,28)/t17-,18+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec (UK) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 23: 6331-5 (2013)
Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415353
(CHEMBL604949)Show SMILES COc1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1 Show InChI InChI=1S/C22H21ClN6O4/c1-32-16-10-13(9-14(23)11-16)21-27-26-18(33-21)12-19(30)28-7-4-15(5-8-28)29-17-3-2-6-24-20(17)25-22(29)31/h2-3,6,9-11,15H,4-5,7-8,12H2,1H3,(H,24,25,31) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7.94 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50037067
(CHEMBL3355729)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2nc3ccccc3s2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(11.37,-36.31,;11.37,-34.77,;12.71,-34,;12.71,-32.45,;11.38,-31.69,;10.04,-32.46,;10.04,-33.99,;11.38,-30.15,;10.04,-29.39,;8.7,-30.16,;7.37,-29.39,;7.37,-27.84,;8.7,-27.07,;8.7,-25.53,;10.03,-24.76,;10.19,-23.23,;11.7,-22.91,;12.46,-21.58,;13.99,-21.57,;14.77,-22.9,;14,-24.24,;12.47,-24.24,;11.44,-25.39,;10.04,-27.84,;6.03,-30.15,;6.79,-31.48,;5.26,-31.48,;4.7,-29.39,;4.71,-27.85,;3.38,-27.07,;2.04,-27.84,;2.05,-29.39,;3.38,-30.16,)| Show InChI InChI=1S/C24H24N4O3S2/c29-17-12-10-16(11-13-17)25-22-14-19(33(30,31)18-6-2-1-3-7-18)15-23(27-22)28-24-26-20-8-4-5-9-21(20)32-24/h1-9,14-17,29H,10-13H2,(H2,25,26,27,28)/t16-,17- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec UK Ltd
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 24: 5818-23 (2014)
Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50443175
(CHEMBL3086534)Show SMILES CN(C)Cc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cccnc1 |r| Show InChI InChI=1S/C25H24N4OS/c1-29(2)15-16-5-7-17(8-6-16)20-13-21(20)24(30)28-25-27-22-10-9-18(12-23(22)31-25)19-4-3-11-26-14-19/h3-12,14,20-21H,13,15H2,1-2H3,(H,27,28,30)/t20-,21+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 8.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec (UK) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 23: 6331-5 (2013)
Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415364
(CHEMBL602475)Show SMILES CN(C)CCOc1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)N2CCc3ccccc3NC2=O)o1 Show InChI InChI=1S/C28H33ClN6O4/c1-33(2)13-14-38-23-16-20(15-21(29)17-23)27-32-31-25(39-27)18-26(36)34-10-8-22(9-11-34)35-12-7-19-5-3-4-6-24(19)30-28(35)37/h3-6,15-17,22H,7-14,18H2,1-2H3,(H,30,37) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 12.6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415351
(CHEMBL601246)Show SMILES Clc1cc(Br)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1 Show InChI InChI=1S/C21H18BrClN6O3/c22-13-8-12(9-14(23)10-13)20-27-26-17(32-20)11-18(30)28-6-3-15(4-7-28)29-16-2-1-5-24-19(16)25-21(29)31/h1-2,5,8-10,15H,3-4,6-7,11H2,(H,24,25,31) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 12.6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50037065
(CHEMBL3355727)Show SMILES Cn1cnc(Nc2cc(cc(N[C@H]3CC[C@H](O)CC3)n2)S(=O)(=O)c2ccccc2)c1 |r,wU:12.11,wD:15.15,(11.72,-7.94,;10.19,-7.78,;9.41,-6.45,;7.91,-6.78,;7.75,-8.3,;6.42,-9.08,;6.42,-10.61,;5.09,-11.39,;5.09,-12.93,;6.42,-13.7,;7.76,-12.93,;9.1,-13.7,;9.1,-15.24,;10.43,-15.99,;10.43,-17.54,;9.09,-18.31,;9.09,-19.85,;7.76,-17.53,;7.76,-16,;7.75,-11.38,;3.75,-13.69,;4.51,-15.02,;2.98,-15.02,;2.42,-12.93,;2.43,-11.39,;1.1,-10.62,;-.25,-11.39,;-.23,-12.93,;1.1,-13.7,;9.16,-8.93,)| Show InChI InChI=1S/C21H25N5O3S/c1-26-13-21(22-14-26)25-20-12-18(30(28,29)17-5-3-2-4-6-17)11-19(24-20)23-15-7-9-16(27)10-8-15/h2-6,11-16,27H,7-10H2,1H3,(H2,23,24,25)/t15-,16- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec UK Ltd
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 24: 5818-23 (2014)
Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415364
(CHEMBL602475)Show SMILES CN(C)CCOc1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)N2CCc3ccccc3NC2=O)o1 Show InChI InChI=1S/C28H33ClN6O4/c1-33(2)13-14-38-23-16-20(15-21(29)17-23)27-32-31-25(39-27)18-26(36)34-10-8-22(9-11-34)35-12-7-19-5-3-4-6-24(19)30-28(35)37/h3-6,15-17,22H,7-14,18H2,1-2H3,(H,30,37) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 15.8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415346
(CHEMBL602085)Show SMILES Clc1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1 Show InChI InChI=1S/C21H18Cl2N6O3/c22-13-8-12(9-14(23)10-13)20-27-26-17(32-20)11-18(30)28-6-3-15(4-7-28)29-16-2-1-5-24-19(16)25-21(29)31/h1-2,5,8-10,15H,3-4,6-7,11H2,(H,24,25,31) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 15.8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415360
(CHEMBL610062)Show SMILES CCN1CCC(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1 Show InChI InChI=1S/C28H32ClN7O3/c1-2-34-10-5-18(6-11-34)19-14-20(16-21(29)15-19)27-33-32-24(39-27)17-25(37)35-12-7-22(8-13-35)36-23-4-3-9-30-26(23)31-28(36)38/h3-4,9,14-16,18,22H,2,5-8,10-13,17H2,1H3,(H,30,31,38) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 15.8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415359
(CHEMBL601854)Show SMILES CN1CCC(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1 Show InChI InChI=1S/C27H30ClN7O3/c1-33-9-4-17(5-10-33)18-13-19(15-20(28)14-18)26-32-31-23(38-26)16-24(36)34-11-6-21(7-12-34)35-22-3-2-8-29-25(22)30-27(35)37/h2-3,8,13-15,17,21H,4-7,9-12,16H2,1H3,(H,29,30,37) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 19.9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50037072
(CHEMBL3355734)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)-c2ccc(cc2)C(F)(F)F)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(7.54,-17.72,;7.54,-16.18,;8.88,-15.41,;8.88,-13.86,;7.55,-13.11,;6.21,-13.87,;6.21,-15.4,;7.55,-11.57,;6.21,-10.8,;4.88,-11.57,;3.54,-10.8,;3.54,-9.26,;4.87,-8.48,;4.87,-6.94,;6.2,-6.17,;7.61,-6.8,;8.64,-5.65,;7.87,-4.32,;6.36,-4.65,;10.17,-5.81,;10.8,-7.22,;12.33,-7.38,;13.23,-6.13,;12.6,-4.72,;11.07,-4.57,;14.77,-6.28,;15.4,-7.68,;15.67,-5.03,;16.3,-6.28,;6.21,-9.25,;2.2,-11.57,;2.96,-12.9,;1.43,-12.89,;.87,-10.8,;.88,-9.26,;-.45,-8.49,;-1.79,-9.26,;-1.78,-10.8,;-.46,-11.57,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec UK Ltd
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 24: 5818-23 (2014)
Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415366
(CHEMBL601455)Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1 Show InChI InChI=1S/C23H18F6N6O3/c24-22(25,26)13-8-12(9-14(10-13)23(27,28)29)20-33-32-17(38-20)11-18(36)34-6-3-15(4-7-34)35-16-2-1-5-30-19(16)31-21(35)37/h1-2,5,8-10,15H,3-4,6-7,11H2,(H,30,31,37) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 25.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415348
(CHEMBL602086)Show SMILES Cc1cc(C)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1 Show InChI InChI=1S/C23H24N6O3/c1-14-10-15(2)12-16(11-14)22-27-26-19(32-22)13-20(30)28-8-5-17(6-9-28)29-18-4-3-7-24-21(18)25-23(29)31/h3-4,7,10-12,17H,5-6,8-9,13H2,1-2H3,(H,24,25,31) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 25.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415350
(CHEMBL601034)Show SMILES Fc1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1 Show InChI InChI=1S/C21H18ClFN6O3/c22-13-8-12(9-14(23)10-13)20-27-26-17(32-20)11-18(30)28-6-3-15(4-7-28)29-16-2-1-5-24-19(16)25-21(29)31/h1-2,5,8-10,15H,3-4,6-7,11H2,(H,24,25,31) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 25.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415358
(CHEMBL601639)Show SMILES CN1CCN(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1 Show InChI InChI=1S/C26H29ClN8O3/c1-32-9-11-33(12-10-32)20-14-17(13-18(27)15-20)25-31-30-22(38-25)16-23(36)34-7-4-19(5-8-34)35-21-3-2-6-28-24(21)29-26(35)37/h2-3,6,13-15,19H,4-5,7-12,16H2,1H3,(H,28,29,37) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 25.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50443186
(CHEMBL3086331)Show SMILES COc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1C |r| Show InChI InChI=1S/C22H20N4O2S/c1-12-18(11-23-26-12)14-5-8-19-20(9-14)29-22(24-19)25-21(27)17-10-16(17)13-3-6-15(28-2)7-4-13/h3-9,11,16-17H,10H2,1-2H3,(H,23,26)(H,24,25,27)/t16-,17+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec (UK) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 23: 6331-5 (2013)
Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50443185
(CHEMBL3086330)Show SMILES COc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cnn(C)c1 |r| Show InChI InChI=1S/C22H20N4O2S/c1-26-12-15(11-23-26)14-5-8-19-20(9-14)29-22(24-19)25-21(27)18-10-17(18)13-3-6-16(28-2)7-4-13/h3-9,11-12,17-18H,10H2,1-2H3,(H,24,25,27)/t17-,18+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 43 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec (UK) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 23: 6331-5 (2013)
Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50443184
(CHEMBL3086544)Show SMILES O=C(Nc1nc2ccc(cc2s1)-c1ccncc1)[C@H]1C[C@@H]1c1ccccc1 |r| Show InChI InChI=1S/C22H17N3OS/c26-21(18-13-17(18)15-4-2-1-3-5-15)25-22-24-19-7-6-16(12-20(19)27-22)14-8-10-23-11-9-14/h1-12,17-18H,13H2,(H,24,25,26)/t17-,18+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec (UK) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 23: 6331-5 (2013)
Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415363
(CHEMBL605579)Show SMILES CN(C)CCOc1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1 Show InChI InChI=1S/C25H28ClN7O4/c1-31(2)10-11-36-19-13-16(12-17(26)14-19)24-30-29-21(37-24)15-22(34)32-8-5-18(6-9-32)33-20-4-3-7-27-23(20)28-25(33)35/h3-4,7,12-14,18H,5-6,8-11,15H2,1-2H3,(H,27,28,35) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 50.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor
(Homo sapiens (Human)) | BDBM50415349
(CHEMBL601033)Show SMILES COc1cc(OC)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1 Show InChI InChI=1S/C23H24N6O5/c1-32-16-10-14(11-17(12-16)33-2)22-27-26-19(34-22)13-20(30)28-8-5-15(6-9-28)29-18-4-3-7-24-21(18)25-23(29)31/h3-4,7,10-12,15H,5-6,8-9,13H2,1-2H3,(H,24,25,31) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 50.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ... |
Bioorg Med Chem Lett 20: 1368-72 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50037060
(CHEMBL3355311)Show SMILES Cc1cc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)n[nH]1 |r,wU:18.18,wD:21.22,(15.15,-15.42,;13.62,-15.27,;12.59,-16.41,;11.18,-15.78,;9.85,-16.56,;9.85,-18.1,;8.52,-18.87,;8.52,-20.41,;7.19,-21.18,;5.85,-20.41,;5.86,-18.87,;4.53,-18.1,;3.19,-18.87,;3.2,-20.42,;4.53,-21.18,;9.85,-21.18,;11.19,-20.41,;12.53,-21.18,;12.53,-22.72,;13.86,-23.48,;13.86,-25.02,;12.52,-25.79,;12.52,-27.33,;11.19,-25.02,;11.19,-23.48,;11.19,-18.86,;11.34,-14.26,;12.84,-13.93,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 53 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Evotec UK Ltd
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis |
Bioorg Med Chem Lett 24: 5818-23 (2014)
Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT |
More data for this
Ligand-Target Pair | |
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