Found 543 hits with Last Name = 'singh' and Initial = 'o' 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 |
|---|
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50118030
(4-(5-Cyclopropylaminomethyl-pyrazine-2-carbonyl)-3...)Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2cnc(CNC3CC3)cn2)N(C1=O)S(C)(=O)=O Show InChI InChI=1S/C19H27N5O4S/c1-11(2)16-17-15(24(19(16)26)29(3,27)28)6-7-23(17)18(25)14-10-21-13(9-22-14)8-20-12-4-5-12/h9-12,15-17,20H,4-8H2,1-3H3/t15-,16+,17-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| 0.0140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GSK
Curated by ChEMBL
| Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE) |
J Med Chem 45: 3878-90 (2002)
BindingDB Entry DOI: 10.7270/Q2HM596S |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50118028
(3-Isopropyl-1-methanesulfonyl-4-(2-pyrrolidin-1-yl...)Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2coc(CN3CCCC3)n2)N(C1=O)S(C)(=O)=O Show InChI InChI=1S/C19H28N4O5S/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16+,17-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GSK
Curated by ChEMBL
| Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE) |
J Med Chem 45: 3878-90 (2002)
BindingDB Entry DOI: 10.7270/Q2HM596S |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50118028
(3-Isopropyl-1-methanesulfonyl-4-(2-pyrrolidin-1-yl...)Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2coc(CN3CCCC3)n2)N(C1=O)S(C)(=O)=O Show InChI InChI=1S/C19H28N4O5S/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16+,17-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| 0.160 | n/a | n/a | n/a | n/a | 4.90 | 3.05E+4 | n/a | n/a |
GSK
Curated by ChEMBL
| Assay Description
The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay |
J Med Chem 45: 3878-90 (2002)
BindingDB Entry DOI: 10.7270/Q2HM596S |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50442142
(CHEMBL2441275)Show SMILES COc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2n1 |r,wU:25.26,wD:22.22,(34.29,-5.26,;33.51,-3.93,;31.98,-3.93,;31.04,-2.71,;29.52,-2.9,;28.92,-4.33,;27.47,-4.83,;27.5,-6.37,;26.29,-7.31,;26.32,-8.85,;25,-9.64,;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,;26.37,-11.93,;27.69,-11.14,;29.03,-11.88,;30.36,-11.09,;31.7,-11.84,;33.02,-11.06,;33,-9.52,;34.33,-8.73,;31.66,-8.77,;30.34,-9.56,;27.67,-9.6,;28.98,-6.82,;29.86,-5.55,;31.38,-5.35,)| Show InChI InChI=1S/C24H26N6O2S/c1-32-21-12-11-19-22(30-21)33-24(27-19)29-20-14-17(13-15-5-3-2-4-6-15)26-23(28-20)25-16-7-9-18(31)10-8-16/h2-6,11-12,14,16,18,31H,7-10,13H2,1H3,(H2,25,26,27,28,29)/t16-,18- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50442143
(CHEMBL2441274)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Cc2ccccc2)cc(Nc2nc3ccc(cc3s2)C#N)n1 |r,wU:1.0,wD:4.7,(23.68,-13.98,;22.35,-14.78,;22.37,-16.32,;21.05,-17.1,;19.71,-16.35,;19.69,-14.81,;21.01,-14.02,;18.39,-17.14,;17.04,-16.39,;15.72,-17.18,;14.38,-16.44,;13.04,-17.23,;11.71,-16.46,;11.71,-14.92,;10.38,-14.14,;9.04,-14.92,;9.04,-16.46,;10.38,-17.22,;14.35,-14.9,;15.67,-14.1,;15.65,-12.56,;16.85,-11.63,;16.82,-10.09,;18.27,-9.58,;18.87,-8.16,;20.4,-7.96,;21.33,-9.19,;20.73,-10.61,;19.2,-10.8,;18.33,-12.08,;22.85,-8.99,;24.37,-8.8,;17.02,-14.86,)| Show InChI InChI=1S/C25H24N6OS/c26-15-17-6-11-21-22(13-17)33-25(29-21)31-23-14-19(12-16-4-2-1-3-5-16)28-24(30-23)27-18-7-9-20(32)10-8-18/h1-6,11,13-14,18,20,32H,7-10,12H2,(H2,27,28,29,30,31)/t18-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.251 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50442141
(CHEMBL2441276)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Cc2ccccc2)cc(Nc2nc3cccnc3s2)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,;22.36,-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/C23H24N6OS/c30-18-10-8-16(9-11-18)25-22-26-17(13-15-5-2-1-3-6-15)14-20(28-22)29-23-27-19-7-4-12-24-21(19)31-23/h1-7,12,14,16,18,30H,8-11,13H2,(H2,25,26,27,28,29)/t16-,18- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.251 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50118029
(3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...)Show SMILES Cl.[H][C@@]12CCN(C(=O)\C=C\CN3CCCCC3)[C@@]1([H])[C@H](C(C)C)C(=O)N2S(C)(=O)=O |r| Show InChI InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3/b8-7+/t15-,17+,18-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.310 | n/a | n/a | n/a | n/a | 0.00000207 | 6.63E+3 | n/a | n/a |
GSK
Curated by ChEMBL
| Assay Description
The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay |
J Med Chem 45: 3878-90 (2002)
BindingDB Entry DOI: 10.7270/Q2HM596S |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50118029
(3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...)Show SMILES Cl.[H][C@@]12CCN(C(=O)\C=C\CN3CCCCC3)[C@@]1([H])[C@H](C(C)C)C(=O)N2S(C)(=O)=O |r| Show InChI InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3/b8-7+/t15-,17+,18-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.310 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GSK
Curated by ChEMBL
| Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE) |
J Med Chem 45: 3878-90 (2002)
BindingDB Entry DOI: 10.7270/Q2HM596S |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50442145
(CHEMBL2441271)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Cc2ccccc2)cc(Nc2nc3ccc(Cl)cc3s2)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,;33.51,-3.74,;31.38,-5.35,;29.86,-5.55,;28.98,-6.82,;27.67,-9.6,)| Show InChI InChI=1S/C24H24ClN5OS/c25-16-6-11-20-21(13-16)32-24(28-20)30-22-14-18(12-15-4-2-1-3-5-15)27-23(29-22)26-17-7-9-19(31)10-8-17/h1-6,11,13-14,17,19,31H,7-10,12H2,(H2,26,27,28,29,30)/t17-,19- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.316 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50442146
(CHEMBL2441270)Show SMILES Cc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1 |r,wU:24.25,wD:21.21,(33.51,-3.74,;31.98,-3.93,;31.04,-2.71,;29.52,-2.9,;28.92,-4.33,;27.47,-4.83,;27.5,-6.37,;26.29,-7.31,;26.32,-8.85,;25,-9.64,;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,;26.37,-11.93,;27.69,-11.14,;29.03,-11.88,;30.36,-11.09,;31.7,-11.84,;33.02,-11.06,;33,-9.52,;34.33,-8.73,;31.66,-8.77,;30.34,-9.56,;27.67,-9.6,;28.98,-6.82,;29.86,-5.55,;31.38,-5.35,)| Show InChI InChI=1S/C25H27N5OS/c1-16-7-12-21-22(13-16)32-25(28-21)30-23-15-19(14-17-5-3-2-4-6-17)27-24(29-23)26-18-8-10-20(31)11-9-18/h2-7,12-13,15,18,20,31H,8-11,14H2,1H3,(H2,26,27,28,29,30)/t18-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.398 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50442149
(CHEMBL2441267)Show SMILES Cc1cnc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)s1 |r,wU:22.23,wD:19.19,(57.53,-16.46,;56.01,-16.27,;55.28,-14.93,;53.76,-15.22,;53.57,-16.74,;52.23,-17.49,;52.2,-19.03,;50.85,-19.77,;50.82,-21.31,;49.48,-22.06,;48.11,-21.34,;46.81,-22.18,;45.44,-21.47,;45.37,-19.93,;46.67,-19.1,;48.04,-19.8,;52.14,-22.11,;53.49,-21.36,;54.81,-22.16,;54.78,-23.7,;53.43,-24.44,;53.4,-25.98,;54.73,-26.78,;54.7,-28.32,;56.07,-26.03,;56.1,-24.49,;53.52,-19.82,;54.97,-17.41,)| Show InChI InChI=1S/C21H25N5OS/c1-14-13-22-21(28-14)26-19-12-17(11-15-5-3-2-4-6-15)24-20(25-19)23-16-7-9-18(27)10-8-16/h2-6,12-13,16,18,27H,7-11H2,1H3,(H2,22,23,24,25,26)/t16-,18- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.501 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50442139
(CHEMBL2441273)Show SMILES CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1 |r,wU:25.26,wD:22.22,(34.44,-4.96,;33.51,-3.74,;31.98,-3.93,;31.04,-2.71,;29.52,-2.9,;28.92,-4.33,;27.47,-4.83,;27.5,-6.37,;26.29,-7.31,;26.32,-8.85,;25,-9.64,;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,;26.37,-11.93,;27.69,-11.14,;29.03,-11.88,;30.36,-11.09,;31.7,-11.84,;33.02,-11.06,;33,-9.52,;34.33,-8.73,;31.66,-8.77,;30.34,-9.56,;27.67,-9.6,;28.98,-6.82,;29.86,-5.55,;31.38,-5.35,)| Show InChI InChI=1S/C26H29N5OS/c1-2-17-8-13-22-23(15-17)33-26(29-22)31-24-16-20(14-18-6-4-3-5-7-18)28-25(30-24)27-19-9-11-21(32)12-10-19/h3-8,13,15-16,19,21,32H,2,9-12,14H2,1H3,(H2,27,28,29,30,31)/t19-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.631 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
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
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antibodypedia
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| CHEMBL
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PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50442140
(CHEMBL2441277)Show SMILES CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2n1 |r,wU:25.26,wD:22.22,(34.44,-4.96,;33.5,-3.74,;31.98,-3.93,;31.04,-2.71,;29.52,-2.9,;28.92,-4.33,;27.47,-4.83,;27.5,-6.37,;26.29,-7.31,;26.32,-8.85,;25,-9.64,;25.03,-11.18,;23.69,-11.97,;22.36,-11.2,;22.36,-9.66,;21.03,-8.89,;19.69,-9.66,;19.69,-11.2,;21.03,-11.97,;26.37,-11.93,;27.69,-11.14,;29.03,-11.88,;30.36,-11.09,;31.7,-11.84,;33.02,-11.06,;33,-9.52,;34.33,-8.73,;31.66,-8.77,;30.34,-9.56,;27.67,-9.6,;28.98,-6.82,;29.86,-5.55,;31.38,-5.35,)| Show InChI InChI=1S/C25H28N6OS/c1-2-17-10-13-21-23(26-17)33-25(29-21)31-22-15-19(14-16-6-4-3-5-7-16)28-24(30-22)27-18-8-11-20(32)12-9-18/h3-7,10,13,15,18,20,32H,2,8-9,11-12,14H2,1H3,(H2,27,28,29,30,31)/t18-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50118027
(4-[1-(2,2-Dimethyl-propyl)-azetidine-3-carbonyl]-3...)Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)C2CN(CC(C)(C)C)C2)N(C1=O)S(C)(=O)=O Show InChI InChI=1S/C19H33N3O4S/c1-12(2)15-16-14(22(18(15)24)27(6,25)26)7-8-21(16)17(23)13-9-20(10-13)11-19(3,4)5/h12-16H,7-11H2,1-6H3/t14-,15+,16-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GSK
Curated by ChEMBL
| Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE) |
J Med Chem 45: 3878-90 (2002)
BindingDB Entry DOI: 10.7270/Q2HM596S |
More data for this
Ligand-Target Pair | |
Neutrophil elastase
(Homo sapiens (Human)) | BDBM50118027
(4-[1-(2,2-Dimethyl-propyl)-azetidine-3-carbonyl]-3...)Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)C2CN(CC(C)(C)C)C2)N(C1=O)S(C)(=O)=O Show InChI InChI=1S/C19H33N3O4S/c1-12(2)15-16-14(22(18(15)24)27(6,25)26)7-8-21(16)17(23)13-9-20(10-13)11-19(3,4)5/h12-16H,7-11H2,1-6H3/t14-,15+,16-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.73 | n/a | n/a | n/a | n/a | 0.0000109 | 6.31E+3 | n/a | n/a |
GSK
Curated by ChEMBL
| Assay Description
The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay |
J Med Chem 45: 3878-90 (2002)
BindingDB Entry DOI: 10.7270/Q2HM596S |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50442149
(CHEMBL2441267)Show SMILES Cc1cnc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)s1 |r,wU:22.23,wD:19.19,(57.53,-16.46,;56.01,-16.27,;55.28,-14.93,;53.76,-15.22,;53.57,-16.74,;52.23,-17.49,;52.2,-19.03,;50.85,-19.77,;50.82,-21.31,;49.48,-22.06,;48.11,-21.34,;46.81,-22.18,;45.44,-21.47,;45.37,-19.93,;46.67,-19.1,;48.04,-19.8,;52.14,-22.11,;53.49,-21.36,;54.81,-22.16,;54.78,-23.7,;53.43,-24.44,;53.4,-25.98,;54.73,-26.78,;54.7,-28.32,;56.07,-26.03,;56.1,-24.49,;53.52,-19.82,;54.97,-17.41,)| Show InChI InChI=1S/C21H25N5OS/c1-14-13-22-21(28-14)26-19-12-17(11-15-5-3-2-4-6-15)24-20(25-19)23-16-7-9-18(27)10-8-16/h2-6,12-13,16,18,27H,7-11H2,1H3,(H2,22,23,24,25,26)/t16-,18- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50442150
(CHEMBL2441112)Show SMILES COc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1 |r,wU:25.26,wD:22.22,(39.46,-21.76,;38.71,-20.41,;37.17,-20.38,;36.42,-19.04,;34.89,-19.01,;34.11,-20.32,;32.6,-20.62,;32.41,-22.14,;31.06,-22.88,;31.04,-24.42,;29.69,-25.17,;29.66,-26.7,;28.32,-27.45,;26.94,-26.74,;25.65,-27.57,;24.28,-26.86,;24.21,-25.33,;25.51,-24.5,;26.87,-25.2,;30.98,-27.5,;32.32,-26.75,;33.65,-27.55,;33.62,-29.09,;32.27,-29.83,;32.24,-31.37,;33.56,-32.17,;33.53,-33.71,;34.9,-31.42,;34.93,-29.88,;32.35,-25.21,;33.8,-22.8,;34.85,-21.67,;36.38,-21.7,)| Show InChI InChI=1S/C25H27N5O2S/c1-32-20-11-12-21-22(15-20)33-25(28-21)30-23-14-18(13-16-5-3-2-4-6-16)27-24(29-23)26-17-7-9-19(31)10-8-17/h2-6,11-12,14-15,17,19,31H,7-10,13H2,1H3,(H2,26,27,28,29,30)/t17-,19- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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antibodypedia
GoogleScholar
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| 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 |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50442153
(CHEMBL2441283)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ncc(Cc3ccccc3)s2)cc(n1)C(F)(F)c1ccc(F)cc1 |r,wU:1.0,wD:4.7,(16.64,-34.58,;16.67,-33.04,;15.34,-32.24,;15.37,-30.7,;16.72,-29.96,;18.04,-30.75,;18.01,-32.29,;16.75,-28.42,;15.43,-27.62,;15.46,-26.08,;14.14,-25.29,;14.17,-23.75,;15.51,-23,;15.7,-21.49,;17.21,-21.19,;17.96,-22.54,;19.49,-22.73,;20.42,-21.5,;21.94,-21.69,;22.87,-20.46,;22.27,-19.04,;20.73,-18.86,;19.81,-20.09,;16.91,-23.66,;12.79,-26.03,;12.76,-27.57,;14.08,-28.37,;11.42,-28.31,;10.23,-29.3,;12.4,-29.5,;10.05,-27.6,;8.75,-28.44,;7.38,-27.73,;7.31,-26.19,;5.94,-25.48,;8.61,-25.36,;9.97,-26.06,)| Show InChI InChI=1S/C27H26F3N5OS/c28-19-8-6-18(7-9-19)27(29,30)23-15-24(34-25(33-23)32-20-10-12-21(36)13-11-20)35-26-31-16-22(37-26)14-17-4-2-1-3-5-17/h1-9,15-16,20-21,36H,10-14H2,(H2,31,32,33,34,35)/t20-,21- | PDB
Reactome pathway
KEGG
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| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50442155
(CHEMBL2441281)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cc3ccccc3cn2)cc(n1)C(F)(F)c1ccc(F)cc1 |r,wU:1.0,wD:4.7,(43.15,-16.86,;43.18,-15.32,;41.86,-14.53,;41.89,-12.99,;43.24,-12.24,;44.55,-13.04,;44.52,-14.57,;43.27,-10.7,;41.95,-9.91,;41.97,-8.37,;40.65,-7.57,;40.68,-6.03,;41.99,-5.22,;43.35,-5.94,;44.66,-5.12,;46.01,-5.85,;47.32,-5.03,;47.26,-3.49,;45.91,-2.77,;44.61,-3.58,;43.23,-2.86,;41.93,-3.68,;39.3,-8.32,;39.28,-9.86,;40.6,-10.65,;37.93,-10.6,;36.74,-11.58,;38.91,-11.79,;36.57,-9.89,;35.27,-10.72,;33.9,-10.01,;33.83,-8.48,;32.46,-7.77,;35.13,-7.65,;36.49,-8.35,)| Show InChI InChI=1S/C26H24F3N5O/c27-19-7-5-18(6-8-19)26(28,29)22-14-24(33-23-13-16-3-1-2-4-17(16)15-30-23)34-25(32-22)31-20-9-11-21(35)12-10-20/h1-8,13-15,20-21,35H,9-12H2,(H2,30,31,32,33,34)/t20-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50442160
(CHEMBL2441279)Show SMILES CS(=O)(=O)N1CCOC(CNc2nc(Cc3ccccc3)cc(Nc3cc(n[nH]3)-c3ccco3)n2)C1 Show InChI InChI=1S/C24H27N7O4S/c1-36(32,33)31-9-11-34-19(16-31)15-25-24-26-18(12-17-6-3-2-4-7-17)13-22(28-24)27-23-14-20(29-30-23)21-8-5-10-35-21/h2-8,10,13-14,19H,9,11-12,15-16H2,1H3,(H3,25,26,27,28,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of ITK (unknown origin) |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50442144
(CHEMBL2441272)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Cc2ccccc2)cc(Nc2nc3ccc(cc3s2)C(F)(F)F)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,;33.51,-3.74,;34.44,-4.96,;34.1,-2.32,;35.04,-3.73,;27.67,-9.6,)| Show InChI InChI=1S/C25H24F3N5OS/c26-25(27,28)16-6-11-20-21(13-16)35-24(31-20)33-22-14-18(12-15-4-2-1-3-5-15)30-23(32-22)29-17-7-9-19(34)10-8-17/h1-6,11,13-14,17,19,34H,7-10,12H2,(H2,29,30,31,32,33)/t17-,19- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50442159
(CHEMBL2441285)Show SMILES COc1ccc2nc(Nc3cc(nc(N[C@H]4CC[C@H](O)CC4)n3)C(F)(F)c3ccc(F)cc3)sc2n1 |r,wU:18.18,wD:15.14,(18.65,-21.99,;17.9,-20.64,;16.36,-20.61,;15.62,-19.27,;14.09,-19.24,;13.3,-20.55,;11.79,-20.85,;11.6,-22.37,;10.25,-23.11,;10.23,-24.65,;8.88,-25.4,;8.85,-26.94,;10.17,-27.73,;11.52,-26.99,;12.84,-27.78,;12.81,-29.32,;11.46,-30.06,;11.43,-31.6,;12.75,-32.4,;12.73,-33.94,;14.1,-31.65,;14.13,-30.11,;11.55,-25.45,;7.51,-27.68,;6.32,-28.66,;8.28,-29.01,;6.14,-26.97,;4.84,-27.8,;3.47,-27.09,;3.4,-25.56,;2.03,-24.85,;4.7,-24.72,;6.06,-25.43,;13,-23.03,;14.04,-21.9,;15.57,-21.93,)| Show InChI InChI=1S/C24H23F3N6O2S/c1-35-20-11-10-17-21(33-20)36-23(29-17)32-19-12-18(24(26,27)13-2-4-14(25)5-3-13)30-22(31-19)28-15-6-8-16(34)9-7-15/h2-5,10-12,15-16,34H,6-9H2,1H3,(H2,28,29,30,31,32)/t15-,16- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50442161
(CHEMBL2441278)Show SMILES NC(=O)C1CCN1c1nc(Cc2ccccc2)cc(Nc2cc(n[nH]2)C2CCC2)n1 Show InChI InChI=1S/C22H25N7O/c23-21(30)18-9-10-29(18)22-24-16(11-14-5-2-1-3-6-14)12-19(26-22)25-20-13-17(27-28-20)15-7-4-8-15/h1-3,5-6,12-13,15,18H,4,7-11H2,(H2,23,30)(H2,24,25,26,27,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of ITK (unknown origin) |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Human rhinovirus B) | BDBM50107904
((3S,3aR,6aS)-1-Cyclopropanecarbonyl-4-[(S)-1-(5-di...)Show SMILES C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3c(cccc23)N(C)C)N(C(=O)C2CC2)C1=O Show InChI InChI=1S/C28H34N4O5S/c1-17-25-22(32(26(17)33)27(34)18-12-13-18)14-16-30(25)28(35)23-10-6-15-31(23)38(36,37)24-11-5-7-19-20(24)8-4-9-21(19)29(2)3/h4-5,7-9,11,17-18,22-23,25H,6,10,12-16H2,1-3H3/t17-,22-,23-,25+/m0/s1 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Binding affinity towards Human cytomegalovirus (HCMV) protease |
J Med Chem 45: 1-18 (2001)
BindingDB Entry DOI: 10.7270/Q2Q52NZ1 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50442151
(CHEMBL2441286)Show SMILES COc1ccc2nc(Nc3cc(nc(N[C@H]4CC[C@H](O)CC4)n3)C(F)(F)c3ccc(F)cc3)sc2c1 |r,wU:18.18,wD:15.14,(40.74,-21.58,;39.99,-20.23,;38.45,-20.2,;37.7,-18.85,;36.17,-18.83,;35.39,-20.14,;33.88,-20.44,;33.69,-21.95,;32.34,-22.7,;32.31,-24.24,;30.96,-24.98,;30.93,-26.52,;32.26,-27.32,;33.61,-26.57,;34.93,-27.37,;34.9,-28.91,;33.55,-29.65,;33.52,-31.19,;34.84,-31.98,;34.81,-33.52,;36.19,-31.24,;36.21,-29.7,;33.64,-25.03,;29.59,-27.26,;28.4,-28.25,;30.69,-28.36,;28.22,-26.55,;26.93,-27.39,;25.56,-26.68,;25.49,-25.14,;24.12,-24.43,;26.79,-24.31,;28.15,-25.01,;35.08,-22.61,;36.13,-21.48,;37.66,-21.51,)| Show InChI InChI=1S/C25H24F3N5O2S/c1-35-18-10-11-19-20(12-18)36-24(30-19)33-22-13-21(25(27,28)14-2-4-15(26)5-3-14)31-23(32-22)29-16-6-8-17(34)9-7-16/h2-5,10-13,16-17,34H,6-9H2,1H3,(H2,29,30,31,32,33)/t16-,17- | 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 |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Genome polyprotein
(Human rhinovirus B) | BDBM50107914
(4-Acetyl-1-[1-(5-dimethylamino-naphthalene-1-sulfo...)Show SMILES C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3c(cccc23)N(C)C)N(C(C)=O)C1=O Show InChI InChI=1S/C26H32N4O5S/c1-16-24-21(30(17(2)31)25(16)32)13-15-28(24)26(33)22-11-7-14-29(22)36(34,35)23-12-6-8-18-19(23)9-5-10-20(18)27(3)4/h5-6,8-10,12,16,21-22,24H,7,11,13-15H2,1-4H3/t16-,21-,22-,24+/m0/s1 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 34 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Binding affinity towards Human cytomegalovirus (HCMV) protease |
J Med Chem 45: 1-18 (2001)
BindingDB Entry DOI: 10.7270/Q2Q52NZ1 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50442140
(CHEMBL2441277)Show SMILES CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2n1 |r,wU:25.26,wD:22.22,(34.44,-4.96,;33.5,-3.74,;31.98,-3.93,;31.04,-2.71,;29.52,-2.9,;28.92,-4.33,;27.47,-4.83,;27.5,-6.37,;26.29,-7.31,;26.32,-8.85,;25,-9.64,;25.03,-11.18,;23.69,-11.97,;22.36,-11.2,;22.36,-9.66,;21.03,-8.89,;19.69,-9.66,;19.69,-11.2,;21.03,-11.97,;26.37,-11.93,;27.69,-11.14,;29.03,-11.88,;30.36,-11.09,;31.7,-11.84,;33.02,-11.06,;33,-9.52,;34.33,-8.73,;31.66,-8.77,;30.34,-9.56,;27.67,-9.6,;28.98,-6.82,;29.86,-5.55,;31.38,-5.35,)| Show InChI InChI=1S/C25H28N6OS/c1-2-17-10-13-21-23(26-17)33-25(29-21)31-22-15-19(14-16-6-4-3-5-7-16)28-24(30-22)27-18-8-11-20(32)12-9-18/h3-7,10,13,15,18,20,32H,2,8-9,11-12,14H2,1H3,(H2,27,28,29,30,31)/t18-,20- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 63 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50442153
(CHEMBL2441283)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ncc(Cc3ccccc3)s2)cc(n1)C(F)(F)c1ccc(F)cc1 |r,wU:1.0,wD:4.7,(16.64,-34.58,;16.67,-33.04,;15.34,-32.24,;15.37,-30.7,;16.72,-29.96,;18.04,-30.75,;18.01,-32.29,;16.75,-28.42,;15.43,-27.62,;15.46,-26.08,;14.14,-25.29,;14.17,-23.75,;15.51,-23,;15.7,-21.49,;17.21,-21.19,;17.96,-22.54,;19.49,-22.73,;20.42,-21.5,;21.94,-21.69,;22.87,-20.46,;22.27,-19.04,;20.73,-18.86,;19.81,-20.09,;16.91,-23.66,;12.79,-26.03,;12.76,-27.57,;14.08,-28.37,;11.42,-28.31,;10.23,-29.3,;12.4,-29.5,;10.05,-27.6,;8.75,-28.44,;7.38,-27.73,;7.31,-26.19,;5.94,-25.48,;8.61,-25.36,;9.97,-26.06,)| Show InChI InChI=1S/C27H26F3N5OS/c28-19-8-6-18(7-9-19)27(29,30)23-15-24(34-25(33-23)32-20-10-12-21(36)13-11-20)35-26-31-16-22(37-26)14-17-4-2-1-3-5-17/h1-9,15-16,20-21,36H,10-14H2,(H2,31,32,33,34,35)/t20-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 63 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50442155
(CHEMBL2441281)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cc3ccccc3cn2)cc(n1)C(F)(F)c1ccc(F)cc1 |r,wU:1.0,wD:4.7,(43.15,-16.86,;43.18,-15.32,;41.86,-14.53,;41.89,-12.99,;43.24,-12.24,;44.55,-13.04,;44.52,-14.57,;43.27,-10.7,;41.95,-9.91,;41.97,-8.37,;40.65,-7.57,;40.68,-6.03,;41.99,-5.22,;43.35,-5.94,;44.66,-5.12,;46.01,-5.85,;47.32,-5.03,;47.26,-3.49,;45.91,-2.77,;44.61,-3.58,;43.23,-2.86,;41.93,-3.68,;39.3,-8.32,;39.28,-9.86,;40.6,-10.65,;37.93,-10.6,;36.74,-11.58,;38.91,-11.79,;36.57,-9.89,;35.27,-10.72,;33.9,-10.01,;33.83,-8.48,;32.46,-7.77,;35.13,-7.65,;36.49,-8.35,)| Show InChI InChI=1S/C26H24F3N5O/c27-19-7-5-18(6-8-19)26(28,29)22-14-24(33-23-13-16-3-1-2-4-17(16)15-30-23)34-25(32-22)31-20-9-11-21(35)12-10-20/h1-8,13-15,20-21,35H,9-12H2,(H2,30,31,32,33,34)/t20-,21- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 79 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50442161
(CHEMBL2441278)Show SMILES NC(=O)C1CCN1c1nc(Cc2ccccc2)cc(Nc2cc(n[nH]2)C2CCC2)n1 Show InChI InChI=1S/C22H25N7O/c23-21(30)18-9-10-29(18)22-24-16(11-14-5-2-1-3-6-14)12-19(26-22)25-20-13-17(27-28-20)15-7-4-8-15/h1-3,5-6,12-13,15,18H,4,7-11H2,(H2,23,30)(H2,24,25,26,27,28) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 79 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of Aurora-B (unknown origin) |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50442143
(CHEMBL2441274)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Cc2ccccc2)cc(Nc2nc3ccc(cc3s2)C#N)n1 |r,wU:1.0,wD:4.7,(23.68,-13.98,;22.35,-14.78,;22.37,-16.32,;21.05,-17.1,;19.71,-16.35,;19.69,-14.81,;21.01,-14.02,;18.39,-17.14,;17.04,-16.39,;15.72,-17.18,;14.38,-16.44,;13.04,-17.23,;11.71,-16.46,;11.71,-14.92,;10.38,-14.14,;9.04,-14.92,;9.04,-16.46,;10.38,-17.22,;14.35,-14.9,;15.67,-14.1,;15.65,-12.56,;16.85,-11.63,;16.82,-10.09,;18.27,-9.58,;18.87,-8.16,;20.4,-7.96,;21.33,-9.19,;20.73,-10.61,;19.2,-10.8,;18.33,-12.08,;22.85,-8.99,;24.37,-8.8,;17.02,-14.86,)| Show InChI InChI=1S/C25H24N6OS/c26-15-17-6-11-21-22(13-17)33-25(29-21)31-23-14-19(12-16-4-2-1-3-5-16)28-24(30-23)27-18-7-9-20(32)10-8-18/h1-6,11,13-14,18,20,32H,7-10,12H2,(H2,27,28,29,30,31)/t18-,20- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 79 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50442141
(CHEMBL2441276)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Cc2ccccc2)cc(Nc2nc3cccnc3s2)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,;22.36,-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/C23H24N6OS/c30-18-10-8-16(9-11-18)25-22-26-17(13-15-5-2-1-3-6-15)14-20(28-22)29-23-27-19-7-4-12-24-21(19)31-23/h1-7,12,14,16,18,30H,8-11,13H2,(H2,25,26,27,28,29)/t16-,18- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50442157
(CHEMBL2441113)Show SMILES Cc1csc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)n1 |r,wU:22.23,wD:19.19,(55.81,-14.87,;55.16,-16.26,;55.9,-17.61,;54.85,-18.74,;53.45,-18.07,;52.11,-18.82,;52.09,-20.36,;50.73,-21.1,;50.71,-22.64,;49.36,-23.39,;47.99,-22.67,;46.7,-23.51,;45.33,-22.8,;45.26,-21.26,;46.55,-20.44,;47.92,-21.13,;52.03,-23.44,;53.37,-22.69,;54.69,-23.49,;54.67,-25.03,;53.31,-25.77,;53.29,-27.31,;54.61,-28.11,;54.58,-29.65,;55.95,-27.36,;55.98,-25.82,;53.4,-21.15,;53.65,-16.56,)| Show InChI InChI=1S/C21H25N5OS/c1-14-13-28-21(22-14)26-19-12-17(11-15-5-3-2-4-6-15)24-20(25-19)23-16-7-9-18(27)10-8-16/h2-6,12-13,16,18,27H,7-11H2,1H3,(H2,22,23,24,25,26)/t16-,18- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 158 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50442145
(CHEMBL2441271)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Cc2ccccc2)cc(Nc2nc3ccc(Cl)cc3s2)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,;33.51,-3.74,;31.38,-5.35,;29.86,-5.55,;28.98,-6.82,;27.67,-9.6,)| Show InChI InChI=1S/C24H24ClN5OS/c25-16-6-11-20-21(13-16)32-24(28-20)30-22-14-18(12-15-4-2-1-3-5-15)27-23(29-22)26-17-7-9-19(31)10-8-17/h1-6,11,13-14,17,19,31H,7-10,12H2,(H2,26,27,28,29,30)/t17-,19- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 251 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50442144
(CHEMBL2441272)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Cc2ccccc2)cc(Nc2nc3ccc(cc3s2)C(F)(F)F)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,;33.51,-3.74,;34.44,-4.96,;34.1,-2.32,;35.04,-3.73,;27.67,-9.6,)| Show InChI InChI=1S/C25H24F3N5OS/c26-25(27,28)16-6-11-20-21(13-16)35-24(31-20)33-22-14-18(12-15-4-2-1-3-5-15)30-23(32-22)29-17-7-9-19(34)10-8-17/h1-6,11,13-14,17,19,34H,7-10,12H2,(H2,29,30,31,32,33)/t17-,19- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 251 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50442146
(CHEMBL2441270)Show SMILES Cc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1 |r,wU:24.25,wD:21.21,(33.51,-3.74,;31.98,-3.93,;31.04,-2.71,;29.52,-2.9,;28.92,-4.33,;27.47,-4.83,;27.5,-6.37,;26.29,-7.31,;26.32,-8.85,;25,-9.64,;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,;26.37,-11.93,;27.69,-11.14,;29.03,-11.88,;30.36,-11.09,;31.7,-11.84,;33.02,-11.06,;33,-9.52,;34.33,-8.73,;31.66,-8.77,;30.34,-9.56,;27.67,-9.6,;28.98,-6.82,;29.86,-5.55,;31.38,-5.35,)| Show InChI InChI=1S/C25H27N5OS/c1-16-7-12-21-22(13-16)32-25(28-21)30-23-15-19(14-17-5-3-2-4-6-17)27-24(29-23)26-18-8-10-20(31)11-9-18/h2-7,12-13,15,18,20,31H,8-11,14H2,1H3,(H2,26,27,28,29,30)/t18-,20- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 316 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50442142
(CHEMBL2441275)Show SMILES COc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2n1 |r,wU:25.26,wD:22.22,(34.29,-5.26,;33.51,-3.93,;31.98,-3.93,;31.04,-2.71,;29.52,-2.9,;28.92,-4.33,;27.47,-4.83,;27.5,-6.37,;26.29,-7.31,;26.32,-8.85,;25,-9.64,;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,;26.37,-11.93,;27.69,-11.14,;29.03,-11.88,;30.36,-11.09,;31.7,-11.84,;33.02,-11.06,;33,-9.52,;34.33,-8.73,;31.66,-8.77,;30.34,-9.56,;27.67,-9.6,;28.98,-6.82,;29.86,-5.55,;31.38,-5.35,)| Show InChI InChI=1S/C24H26N6O2S/c1-32-21-12-11-19-22(30-21)33-24(27-19)29-20-14-17(13-15-5-3-2-4-6-15)26-23(28-20)25-16-7-9-18(31)10-8-16/h2-6,11-12,14,16,18,31H,7-10,13H2,1H3,(H2,25,26,27,28,29)/t16-,18- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 316 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50442160
(CHEMBL2441279)Show SMILES CS(=O)(=O)N1CCOC(CNc2nc(Cc3ccccc3)cc(Nc3cc(n[nH]3)-c3ccco3)n2)C1 Show InChI InChI=1S/C24H27N7O4S/c1-36(32,33)31-9-11-34-19(16-31)15-25-24-26-18(12-17-6-3-2-4-7-17)13-22(28-24)27-23-14-20(29-30-23)21-8-5-10-35-21/h2-8,10,13-14,19H,9,11-12,15-16H2,1H3,(H3,25,26,27,28,29,30) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 316 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of Aurora-B (unknown origin) |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50442139
(CHEMBL2441273)Show SMILES CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1 |r,wU:25.26,wD:22.22,(34.44,-4.96,;33.51,-3.74,;31.98,-3.93,;31.04,-2.71,;29.52,-2.9,;28.92,-4.33,;27.47,-4.83,;27.5,-6.37,;26.29,-7.31,;26.32,-8.85,;25,-9.64,;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,;26.37,-11.93,;27.69,-11.14,;29.03,-11.88,;30.36,-11.09,;31.7,-11.84,;33.02,-11.06,;33,-9.52,;34.33,-8.73,;31.66,-8.77,;30.34,-9.56,;27.67,-9.6,;28.98,-6.82,;29.86,-5.55,;31.38,-5.35,)| Show InChI InChI=1S/C26H29N5OS/c1-2-17-8-13-22-23(15-17)33-26(29-22)31-24-16-20(14-18-6-4-3-5-7-18)28-25(30-24)27-19-9-11-21(32)12-10-19/h3-8,13,15-16,19,21,32H,2,9-12,14H2,1H3,(H2,27,28,29,30,31)/t19-,21- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 398 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(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
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 398 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50442150
(CHEMBL2441112)Show SMILES COc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1 |r,wU:25.26,wD:22.22,(39.46,-21.76,;38.71,-20.41,;37.17,-20.38,;36.42,-19.04,;34.89,-19.01,;34.11,-20.32,;32.6,-20.62,;32.41,-22.14,;31.06,-22.88,;31.04,-24.42,;29.69,-25.17,;29.66,-26.7,;28.32,-27.45,;26.94,-26.74,;25.65,-27.57,;24.28,-26.86,;24.21,-25.33,;25.51,-24.5,;26.87,-25.2,;30.98,-27.5,;32.32,-26.75,;33.65,-27.55,;33.62,-29.09,;32.27,-29.83,;32.24,-31.37,;33.56,-32.17,;33.53,-33.71,;34.9,-31.42,;34.93,-29.88,;32.35,-25.21,;33.8,-22.8,;34.85,-21.67,;36.38,-21.7,)| Show InChI InChI=1S/C25H27N5O2S/c1-32-20-11-12-21-22(15-20)33-25(28-21)30-23-14-18(13-16-5-3-2-4-6-16)27-24(29-23)26-17-7-9-19(31)10-8-17/h2-6,11-12,14-15,17,19,31H,7-10,13H2,1H3,(H2,26,27,28,29,30)/t17-,19- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 501 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50442154
(CHEMBL2441282)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(Oc3ccc(F)cc3)cn2)cc(n1)C(F)(F)c1ccc(F)cc1 |r,wU:1.0,wD:4.7,(28.55,-32.78,;28.57,-31.24,;27.25,-30.44,;27.28,-28.9,;28.63,-28.16,;29.95,-28.95,;29.92,-30.49,;28.66,-26.62,;27.34,-25.82,;27.37,-24.28,;26.05,-23.49,;26.07,-21.95,;27.38,-21.13,;28.74,-21.86,;30.05,-21.04,;30,-19.5,;31.31,-18.68,;32.67,-19.4,;32.71,-20.94,;34.07,-21.66,;35.38,-20.85,;36.74,-21.57,;35.32,-19.3,;33.96,-18.58,;28.63,-18.77,;27.32,-19.59,;24.69,-24.24,;24.67,-25.77,;25.99,-26.57,;23.33,-26.52,;22.13,-27.5,;24.3,-27.7,;21.96,-25.81,;20.66,-26.64,;19.29,-25.93,;19.22,-24.4,;17.85,-23.69,;20.52,-23.56,;21.88,-24.27,)| Show InChI InChI=1S/C28H25F4N5O2/c29-18-3-1-17(2-4-18)28(31,32)24-15-26(37-27(35-24)34-20-7-9-21(38)10-8-20)36-25-14-13-23(16-33-25)39-22-11-5-19(30)6-12-22/h1-6,11-16,20-21,38H,7-10H2,(H2,33,34,35,36,37)/t20-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 501 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50442156
(CHEMBL2441280)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Nc2n[nH]c3ccccc23)cc(n1)C(F)(F)c1ccc(F)cc1 |r,wU:1.0,wD:4.7,(44.56,-17.27,;44.59,-15.73,;43.27,-14.93,;43.3,-13.39,;44.65,-12.65,;45.96,-13.44,;45.94,-14.98,;44.68,-11.11,;43.36,-10.32,;43.39,-8.78,;42.06,-7.98,;42.09,-6.44,;43.4,-5.62,;44.83,-6.2,;45.82,-5.02,;45.01,-3.71,;45.43,-2.24,;44.37,-1.13,;42.87,-1.5,;42.44,-2.98,;43.51,-4.09,;40.71,-8.73,;40.69,-10.27,;42.01,-11.06,;39.35,-11.01,;38.15,-11.99,;40.32,-12.19,;37.98,-10.3,;36.68,-11.13,;35.31,-10.42,;35.24,-8.89,;33.87,-8.18,;36.54,-8.06,;37.9,-8.76,)| Show InChI InChI=1S/C24H23F3N6O/c25-15-7-5-14(6-8-15)24(26,27)20-13-21(30-22-18-3-1-2-4-19(18)32-33-22)31-23(29-20)28-16-9-11-17(34)12-10-16/h1-8,13,16-17,34H,9-12H2,(H3,28,29,30,31,32,33)/t16-,17- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 631 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50442156
(CHEMBL2441280)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Nc2n[nH]c3ccccc23)cc(n1)C(F)(F)c1ccc(F)cc1 |r,wU:1.0,wD:4.7,(44.56,-17.27,;44.59,-15.73,;43.27,-14.93,;43.3,-13.39,;44.65,-12.65,;45.96,-13.44,;45.94,-14.98,;44.68,-11.11,;43.36,-10.32,;43.39,-8.78,;42.06,-7.98,;42.09,-6.44,;43.4,-5.62,;44.83,-6.2,;45.82,-5.02,;45.01,-3.71,;45.43,-2.24,;44.37,-1.13,;42.87,-1.5,;42.44,-2.98,;43.51,-4.09,;40.71,-8.73,;40.69,-10.27,;42.01,-11.06,;39.35,-11.01,;38.15,-11.99,;40.32,-12.19,;37.98,-10.3,;36.68,-11.13,;35.31,-10.42,;35.24,-8.89,;33.87,-8.18,;36.54,-8.06,;37.9,-8.76,)| Show InChI InChI=1S/C24H23F3N6O/c25-15-7-5-14(6-8-15)24(26,27)20-13-21(30-22-18-3-1-2-4-19(18)32-33-22)31-23(29-20)28-16-9-11-17(34)12-10-16/h1-8,13,16-17,34H,9-12H2,(H3,28,29,30,31,32,33)/t16-,17- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50442151
(CHEMBL2441286)Show SMILES COc1ccc2nc(Nc3cc(nc(N[C@H]4CC[C@H](O)CC4)n3)C(F)(F)c3ccc(F)cc3)sc2c1 |r,wU:18.18,wD:15.14,(40.74,-21.58,;39.99,-20.23,;38.45,-20.2,;37.7,-18.85,;36.17,-18.83,;35.39,-20.14,;33.88,-20.44,;33.69,-21.95,;32.34,-22.7,;32.31,-24.24,;30.96,-24.98,;30.93,-26.52,;32.26,-27.32,;33.61,-26.57,;34.93,-27.37,;34.9,-28.91,;33.55,-29.65,;33.52,-31.19,;34.84,-31.98,;34.81,-33.52,;36.19,-31.24,;36.21,-29.7,;33.64,-25.03,;29.59,-27.26,;28.4,-28.25,;30.69,-28.36,;28.22,-26.55,;26.93,-27.39,;25.56,-26.68,;25.49,-25.14,;24.12,-24.43,;26.79,-24.31,;28.15,-25.01,;35.08,-22.61,;36.13,-21.48,;37.66,-21.51,)| Show InChI InChI=1S/C25H24F3N5O2S/c1-35-18-10-11-19-20(12-18)36-24(30-19)33-22-13-21(25(27,28)14-2-4-15(26)5-3-14)31-23(32-22)29-16-6-8-17(34)9-7-16/h2-5,10-13,16-17,34H,6-9H2,1H3,(H2,29,30,31,32,33)/t16-,17- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.51E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50442152
(CHEMBL2441284)Show SMILES NC(=O)[C@@H]1CCCN1c1nc(Nc2ncc(Cc3ccccc3)s2)cc(n1)C(F)(F)c1ccc(F)cc1 |r| Show InChI InChI=1S/C26H23F3N6OS/c27-18-10-8-17(9-11-18)26(28,29)21-14-22(33-24(32-21)35-12-4-7-20(35)23(30)36)34-25-31-15-19(37-25)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,14-15,20H,4,7,12-13H2,(H2,30,36)(H,31,32,33,34)/t20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.16E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50442158
(CHEMBL2441111)Show SMILES COc1ccc2nc(Nc3cc(nc(n3)N3CCC[C@H]3C(N)=O)C(F)(F)c3ccc(F)cc3)sc2c1 |r| Show InChI InChI=1S/C24H21F3N6O2S/c1-35-15-8-9-16-18(11-15)36-23(29-16)32-20-12-19(24(26,27)13-4-6-14(25)7-5-13)30-22(31-20)33-10-2-3-17(33)21(28)34/h4-9,11-12,17H,2-3,10H2,1H3,(H2,28,34)(H,29,30,31,32)/t17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.98E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Aurora kinase B
(Homo sapiens (Human)) | BDBM50442154
(CHEMBL2441282)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(Oc3ccc(F)cc3)cn2)cc(n1)C(F)(F)c1ccc(F)cc1 |r,wU:1.0,wD:4.7,(28.55,-32.78,;28.57,-31.24,;27.25,-30.44,;27.28,-28.9,;28.63,-28.16,;29.95,-28.95,;29.92,-30.49,;28.66,-26.62,;27.34,-25.82,;27.37,-24.28,;26.05,-23.49,;26.07,-21.95,;27.38,-21.13,;28.74,-21.86,;30.05,-21.04,;30,-19.5,;31.31,-18.68,;32.67,-19.4,;32.71,-20.94,;34.07,-21.66,;35.38,-20.85,;36.74,-21.57,;35.32,-19.3,;33.96,-18.58,;28.63,-18.77,;27.32,-19.59,;24.69,-24.24,;24.67,-25.77,;25.99,-26.57,;23.33,-26.52,;22.13,-27.5,;24.3,-27.7,;21.96,-25.81,;20.66,-26.64,;19.29,-25.93,;19.22,-24.4,;17.85,-23.69,;20.52,-23.56,;21.88,-24.27,)| Show InChI InChI=1S/C28H25F4N5O2/c29-18-3-1-17(2-4-18)28(31,32)24-15-26(37-27(35-24)34-20-7-9-21(38)10-8-20)36-25-14-13-23(16-33-25)39-22-11-5-19(30)6-12-22/h1-6,11-16,20-21,38H,7-10H2,(H2,33,34,35,36,37)/t20-,21- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 5.01E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase ITK/TSK
(Homo sapiens (Human)) | BDBM50442148
(CHEMBL2441268)Show SMILES Cc1cc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2cc1C |r,wU:23.24,wD:20.20,(13.06,-1.23,;12.47,-2.65,;10.94,-2.85,;10.35,-4.27,;8.9,-4.77,;8.93,-6.32,;7.72,-7.25,;7.75,-8.8,;6.43,-9.59,;6.45,-11.13,;5.12,-11.92,;3.79,-11.15,;3.79,-9.61,;2.46,-8.83,;1.12,-9.6,;1.12,-11.14,;2.45,-11.91,;7.8,-11.87,;9.12,-11.08,;10.46,-11.83,;11.79,-11.04,;13.13,-11.79,;14.45,-11.01,;14.43,-9.46,;15.76,-8.67,;13.09,-8.71,;11.76,-9.5,;9.09,-9.55,;10.41,-6.76,;11.28,-5.49,;12.81,-5.29,;13.4,-3.88,;14.93,-3.68,)| Show InChI InChI=1S/C26H29N5OS/c1-16-12-22-23(13-17(16)2)33-26(29-22)31-24-15-20(14-18-6-4-3-5-7-18)28-25(30-24)27-19-8-10-21(32)11-9-19/h3-7,12-13,15,19,21,32H,8-11,14H2,1-2H3,(H2,27,28,29,30,31)/t19-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins |
ACS Med Chem Lett 4: 948-52 (2013)
Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7 |
More data for this
Ligand-Target Pair | |
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