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Compile Data Set for Download or QSAR

Found 125 hits with Last Name = 'cleasby' and Initial = 'a'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Lck


(Mus musculus)
BDBM25191
PNG
(4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-y...)
Show SMILES Cc1ccc(O)cc1Nc1ccnc2cc(ccc12)-c1csc(C=O)n1
Show InChI InChI=1S/C20H15N3O2S/c1-12-2-4-14(25)9-17(12)22-16-6-7-21-18-8-13(3-5-15(16)18)19-11-26-20(10-24)23-19/h2-11,25H,1H3,(H,21,22)
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20 -43.5 59n/an/an/an/a7.422



GSK



Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin...


Bioorg Med Chem Lett 18: 318-23 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM25980
PNG
(BMCL18324 Compound 3 | CHEMBL270164 | N-(3-cyanoph...)
Show SMILES Cc1nnc(o1)-c1ccc(C)c(c1)-c1ccc(cc1)C(=O)Nc1cccc(c1)C#N
Show InChI InChI=1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29)
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240 -37.4 1.50E+3n/an/an/an/a7.522



GSK



Assay Description
Fluorescence polarization assays used GST-tagged enzyme and an ATP-competitive Rhodamine-green labelled fluoroligand. These components were dissolved...


Bioorg Med Chem Lett 18: 318-23 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM25191
PNG
(4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-y...)
Show SMILES Cc1ccc(O)cc1Nc1ccnc2cc(ccc12)-c1csc(C=O)n1
Show InChI InChI=1S/C20H15N3O2S/c1-12-2-4-14(25)9-17(12)22-16-6-7-21-18-8-13(3-5-15(16)18)19-11-26-20(10-24)23-19/h2-11,25H,1H3,(H,21,22)
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400 -36.2 2.50E+3n/an/an/an/a7.522



GSK



Assay Description
Fluorescence polarization assays used GST-tagged enzyme and an ATP-competitive Rhodamine-green labelled fluoroligand. These components were dissolved...


Bioorg Med Chem Lett 18: 318-23 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM25981
PNG
(BMCL18324 Compound 17 | CHEMBL273158 | N-(cyclopro...)
Show SMILES Cc1nnc(o1)-c1ccc(C)c(c1)-c1ccc(cc1)C(=O)NCC1CC1
Show InChI InChI=1S/C21H21N3O2/c1-13-3-6-18(21-24-23-14(2)26-21)11-19(13)16-7-9-17(10-8-16)20(25)22-12-15-4-5-15/h3,6-11,15H,4-5,12H2,1-2H3,(H,22,25)
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480 -35.7 3.00E+3n/an/an/an/a7.522



GSK



Assay Description
Fluorescence polarization assays used GST-tagged enzyme and an ATP-competitive Rhodamine-green labelled fluoroligand. These components were dissolved...


Bioorg Med Chem Lett 18: 318-23 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM25979
PNG
(BMCL18324 Compound 1 | N-[4-methoxy-3-(4-methylpip...)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2)-c2cc(ccc2C)-c2nnc(C)o2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C29H31N5O3/c1-19-5-6-23(29-32-31-20(2)37-29)17-25(19)21-7-9-22(10-8-21)28(35)30-24-11-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,30,35)
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1.60E+3 -32.7 1.00E+4n/an/an/an/a7.522



GSK



Assay Description
Fluorescence polarization assays used GST-tagged enzyme and an ATP-competitive Rhodamine-green labelled fluoroligand. These components were dissolved...


Bioorg Med Chem Lett 18: 318-23 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3
More data for this
Ligand-Target Pair
Lck


(Mus musculus)
BDBM25979
PNG
(BMCL18324 Compound 1 | N-[4-methoxy-3-(4-methylpip...)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2)-c2cc(ccc2C)-c2nnc(C)o2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C29H31N5O3/c1-19-5-6-23(29-32-31-20(2)37-29)17-25(19)21-7-9-22(10-8-21)28(35)30-24-11-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,30,35)
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2.80E+3 -31.4 8.40E+3n/an/an/an/a7.422



GSK



Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin...


Bioorg Med Chem Lett 18: 318-23 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3
More data for this
Ligand-Target Pair
Mitogen-Activated Protein Kinase 10 (JNK3)


(Homo sapiens (Human))
BDBM25979
PNG
(BMCL18324 Compound 1 | N-[4-methoxy-3-(4-methylpip...)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2)-c2cc(ccc2C)-c2nnc(C)o2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C29H31N5O3/c1-19-5-6-23(29-32-31-20(2)37-29)17-25(19)21-7-9-22(10-8-21)28(35)30-24-11-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,30,35)
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>4.00E+3>-30.5>1.60E+4n/an/an/an/a7.522



GSK



Assay Description
Fluorescence polarization assays used GST-tagged enzyme and an ATP-competitive Rhodamine-green labelled fluoroligand. These components were dissolved...


Bioorg Med Chem Lett 18: 318-23 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3
More data for this
Ligand-Target Pair
Mitogen-Activated Protein Kinase 10 (JNK3)


(Homo sapiens (Human))
BDBM25981
PNG
(BMCL18324 Compound 17 | CHEMBL273158 | N-(cyclopro...)
Show SMILES Cc1nnc(o1)-c1ccc(C)c(c1)-c1ccc(cc1)C(=O)NCC1CC1
Show InChI InChI=1S/C21H21N3O2/c1-13-3-6-18(21-24-23-14(2)26-21)11-19(13)16-7-9-17(10-8-16)20(25)22-12-15-4-5-15/h3,6-11,15H,4-5,12H2,1-2H3,(H,22,25)
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>4.00E+3>-30.5>1.60E+4n/an/an/an/a7.522



GSK



Assay Description
Fluorescence polarization assays used GST-tagged enzyme and an ATP-competitive Rhodamine-green labelled fluoroligand. These components were dissolved...


Bioorg Med Chem Lett 18: 318-23 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3
More data for this
Ligand-Target Pair
Mitogen-Activated Protein Kinase 10 (JNK3)


(Homo sapiens (Human))
BDBM25980
PNG
(BMCL18324 Compound 3 | CHEMBL270164 | N-(3-cyanoph...)
Show SMILES Cc1nnc(o1)-c1ccc(C)c(c1)-c1ccc(cc1)C(=O)Nc1cccc(c1)C#N
Show InChI InChI=1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29)
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>4.00E+3>-30.5>1.60E+4n/an/an/an/a7.522



GSK



Assay Description
Fluorescence polarization assays used GST-tagged enzyme and an ATP-competitive Rhodamine-green labelled fluoroligand. These components were dissolved...


Bioorg Med Chem Lett 18: 318-23 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3
More data for this
Ligand-Target Pair
Mitogen-Activated Protein Kinase 10 (JNK3)


(Homo sapiens (Human))
BDBM25191
PNG
(4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-y...)
Show SMILES Cc1ccc(O)cc1Nc1ccnc2cc(ccc12)-c1csc(C=O)n1
Show InChI InChI=1S/C20H15N3O2S/c1-12-2-4-14(25)9-17(12)22-16-6-7-21-18-8-13(3-5-15(16)18)19-11-26-20(10-24)23-19/h2-11,25H,1H3,(H,21,22)
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>4.00E+3>-30.5>1.60E+4n/an/an/an/a7.522



GSK



Assay Description
Fluorescence polarization assays used GST-tagged enzyme and an ATP-competitive Rhodamine-green labelled fluoroligand. These components were dissolved...


Bioorg Med Chem Lett 18: 318-23 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3
More data for this
Ligand-Target Pair
Lck


(Mus musculus)
BDBM25980
PNG
(BMCL18324 Compound 3 | CHEMBL270164 | N-(3-cyanoph...)
Show SMILES Cc1nnc(o1)-c1ccc(C)c(c1)-c1ccc(cc1)C(=O)Nc1cccc(c1)C#N
Show InChI InChI=1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29)
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>5.40E+3>-29.8>1.60E+4n/an/an/an/a7.422



GSK



Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin...


Bioorg Med Chem Lett 18: 318-23 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3
More data for this
Ligand-Target Pair
Lck


(Mus musculus)
BDBM25981
PNG
(BMCL18324 Compound 17 | CHEMBL273158 | N-(cyclopro...)
Show SMILES Cc1nnc(o1)-c1ccc(C)c(c1)-c1ccc(cc1)C(=O)NCC1CC1
Show InChI InChI=1S/C21H21N3O2/c1-13-3-6-18(21-24-23-14(2)26-21)11-19(13)16-7-9-17(10-8-16)20(25)22-12-15-4-5-15/h3,6-11,15H,4-5,12H2,1-2H3,(H,22,25)
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>5.40E+3>-29.8>1.60E+4n/an/an/an/a7.422



GSK



Assay Description
Lck activity was assessed using a TR-FRET assay in a 384-well plate format. The degree of phosphorylation of Biotinylated substrate was measured usin...


Bioorg Med Chem Lett 18: 318-23 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.076
BindingDB Entry DOI: 10.7270/Q2KP80G3
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4942
PNG
((2R,3R,4S)-4-carbamimidamido-2-(diethylcarbamoyl)-...)
Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6](=O)-[#7](-[#6]-[#6])-[#6]-[#6] |r,c:3|
Show InChI InChI=1S/C14H23N5O5/c1-4-19(5-2)12(21)11-10(17-7(3)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza A sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4945
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-[(2-phenylethyl)(...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1ccccc1 |r,c:3|
Show InChI InChI=1S/C20H27N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,12,15,17-18H,3,9-11,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,17+,18+/m0/s1
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Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type A


J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4940
PNG
((2R,3R,4S)-4-carbamimidamido-2-(dipropylcarbamoyl)...)
Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6](=O)-[#7](-[#6]-[#6]-[#6])-[#6]-[#6]-[#6] |r,c:3|
Show InChI InChI=1S/C16H27N5O5/c1-4-6-21(7-5-2)14(23)13-12(19-9(3)22)10(20-16(17)18)8-11(26-13)15(24)25/h8,10,12-13H,4-7H2,1-3H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10-,12+,13+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza A sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4929
PNG
((2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-acetami...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCC |r,c:3|
Show InChI InChI=1S/C15H25N3O5/c1-4-6-18(7-5-2)14(20)13-12(17-9(3)19)10(16)8-11(23-13)15(21)22/h8,10,12-13H,4-7,16H2,1-3H3,(H,17,19)(H,21,22)/t10-,12+,13+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza A sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4937
PNG
((2R,3R,4S)-4-amino-2-(diethylcarbamoyl)-3-acetamid...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CC)CC |r,c:3|
Show InChI InChI=1S/C13H21N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h6,8,10-11H,4-5,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,10+,11+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza A sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4967
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-{[2-(4-phenylphen...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1ccc(cc1)-c1ccccc1 |r,c:3|
Show InChI InChI=1S/C26H31N3O5/c1-3-14-29(15-13-18-9-11-20(12-10-18)19-7-5-4-6-8-19)25(31)24-23(28-17(2)30)21(27)16-22(34-24)26(32)33/h4-12,16,21,23-24H,3,13-15,27H2,1-2H3,(H,28,30)(H,32,33)/t21-,23+,24+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza A sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4941
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-[ethyl(propyl)car...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CC)CCC |r,c:3|
Show InChI InChI=1S/C14H23N3O5/c1-4-6-17(5-2)13(19)12-11(16-8(3)18)9(15)7-10(22-12)14(20)21/h7,9,11-12H,4-6,15H2,1-3H3,(H,16,18)(H,20,21)/t9-,11+,12+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza A sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50112617
PNG
(CHEMBL3608786)
Show SMILES Cc1ccc(CNC(=O)Nc2cccc(F)c2)cc1NC(=O)c1cnc2ccccn12
Show InChI InChI=1S/C23H20FN5O2/c1-15-8-9-16(13-26-23(31)27-18-6-4-5-17(24)12-18)11-19(15)28-22(30)20-14-25-21-7-2-3-10-29(20)21/h2-12,14H,13H2,1H3,(H,28,30)(H2,26,27,31)
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n/an/a 3.30n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4933
PNG
((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[methyl...)
Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6](=O)-[#7](-[#6])-[#6]-[#6]-[#6] |r,c:3|
Show InChI InChI=1S/C14H23N5O5/c1-4-5-19(3)12(21)11-10(17-7(2)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza A sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza B sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type B


J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4943
PNG
((2R,3R,4S)-4-amino-2-[butyl(propyl)carbamoyl]-3-ac...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCCC |r,c:3|
Show InChI InChI=1S/C16H27N3O5/c1-4-6-8-19(7-5-2)15(21)14-13(18-10(3)20)11(17)9-12(24-14)16(22)23/h9,11,13-14H,4-8,17H2,1-3H3,(H,18,20)(H,22,23)/t11-,13+,14+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza A sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50112628
PNG
(CHEMBL3608789)
Show SMILES C[C@H](NC(=O)Nc1cccc(F)c1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1 |r|
Show InChI InChI=1/C24H22FN5O2/c1-15-9-10-17(16(2)27-24(32)28-19-7-5-6-18(25)13-19)12-20(15)29-23(31)21-14-26-22-8-3-4-11-30(21)22/h3-14,16H,1-2H3,(H,29,31)(H2,27,28,32)/t16-/s2
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n/an/a 4.5n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4945
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-[(2-phenylethyl)(...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1ccccc1 |r,c:3|
Show InChI InChI=1S/C20H27N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,12,15,17-18H,3,9-11,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,17+,18+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza A sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type A


J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza A sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4952
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-[ethyl(2-phenylet...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CC)CCc1ccccc1 |r,c:3|
Show InChI InChI=1S/C19H25N3O5/c1-3-22(10-9-13-7-5-4-6-8-13)18(24)17-16(21-12(2)23)14(20)11-15(27-17)19(25)26/h4-8,11,14,16-17H,3,9-10,20H2,1-2H3,(H,21,23)(H,25,26)/t14-,16+,17+/m0/s1
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Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type A


J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50288444
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-(phenethyl-...)
Show SMILES [#6]-[#6]-[#6]-[#7](-[#6]-[#6]-c1ccccc1)-[#6](=O)-[#6@@H]-1-[#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6@H]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O |c:17|
Show InChI InChI=1S/C21H29N5O5/c1-3-10-26(11-9-14-7-5-4-6-8-14)19(28)18-17(24-13(2)27)15(25-21(22)23)12-16(31-18)20(29)30/h4-8,12,15,17-18H,3,9-11H2,1-2H3,(H,24,27)(H,29,30)(H4,22,23,25)/t15-,17+,18+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza A sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4952
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-[ethyl(2-phenylet...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CC)CCc1ccccc1 |r,c:3|
Show InChI InChI=1S/C19H25N3O5/c1-3-22(10-9-13-7-5-4-6-8-13)18(24)17-16(21-12(2)23)14(20)11-15(27-17)19(25)26/h4-8,11,14,16-17H,3,9-10,20H2,1-2H3,(H,21,23)(H,25,26)/t14-,16+,17+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza A sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50112631
PNG
(CHEMBL3608790)
Show SMILES C[C@H](NC(=O)c1cccc(c1)C(F)(F)F)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1 |r|
Show InChI InChI=1/C25H21F3N4O2/c1-15-9-10-17(16(2)30-23(33)18-6-5-7-19(12-18)25(26,27)28)13-20(15)31-24(34)21-14-29-22-8-3-4-11-32(21)22/h3-14,16H,1-2H3,(H,30,33)(H,31,34)/t16-/s2
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n/an/a 5.80n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Epithelial discoidin domain-containing receptor 1


(Homo sapiens (Human))
BDBM50112618
PNG
(CHEMBL3608787)
Show SMILES C[C@H](NC(=O)Nc1ccccc1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1 |r|
Show InChI InChI=1/C24H23N5O2/c1-16-11-12-18(17(2)26-24(31)27-19-8-4-3-5-9-19)14-20(16)28-23(30)21-15-25-22-10-6-7-13-29(21)22/h3-15,17H,1-2H3,(H,28,30)(H2,26,27,31)/t17-/s2
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n/an/a 6n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR1 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50112634
PNG
(CHEMBL3608791)
Show SMILES C[C@H](Nc1nc2cc(F)ccc2o1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1 |r|
Show InChI InChI=1/C24H20FN5O2/c1-14-6-7-16(15(2)27-24-29-19-12-17(25)8-9-21(19)32-24)11-18(14)28-23(31)20-13-26-22-5-3-4-10-30(20)22/h3-13,15H,1-2H3,(H,27,29)(H,28,31)/t15-/s2
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50112618
PNG
(CHEMBL3608787)
Show SMILES C[C@H](NC(=O)Nc1ccccc1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1 |r|
Show InChI InChI=1/C24H23N5O2/c1-16-11-12-18(17(2)26-24(31)27-19-8-4-3-5-9-19)14-20(16)28-23(30)21-15-25-22-10-6-7-13-29(21)22/h3-15,17H,1-2H3,(H,28,30)(H2,26,27,31)/t17-/s2
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n/an/a 8.10n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50112615
PNG
(CHEMBL3608785)
Show SMILES Cc1ccc(CNC(=O)Nc2ccccc2)cc1NC(=O)c1cnc2ccccn12
Show InChI InChI=1S/C23H21N5O2/c1-16-10-11-17(14-25-23(30)26-18-7-3-2-4-8-18)13-19(16)27-22(29)20-15-24-21-9-5-6-12-28(20)21/h2-13,15H,14H2,1H3,(H,27,29)(H2,25,26,30)
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n/an/a 8.20n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR2 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50112615
PNG
(CHEMBL3608785)
Show SMILES Cc1ccc(CNC(=O)Nc2ccccc2)cc1NC(=O)c1cnc2ccccn12
Show InChI InChI=1S/C23H21N5O2/c1-16-10-11-17(14-25-23(30)26-18-7-3-2-4-8-18)13-19(16)27-22(29)20-15-24-21-9-5-6-12-28(20)21/h2-13,15H,14H2,1H3,(H,27,29)(H2,25,26,30)
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n/an/a 9.80n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of c-Kit (unknown origin) using biotinylated HER2 peptide as substrate by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4958
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-[(2-methylpropyl)...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCc1ccccc1)CC(C)C |r,c:3|
Show InChI InChI=1S/C21H29N3O5/c1-13(2)12-24(10-9-15-7-5-4-6-8-15)20(26)19-18(23-14(3)25)16(22)11-17(29-19)21(27)28/h4-8,11,13,16,18-19H,9-10,12,22H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+,19+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type A


J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50288445
PNG
((4S,5R,6R)-5-Acetylamino-6-dibutylcarbamoyl-4-guan...)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]-[#6])-[#6](=O)-[#6@@H]-1-[#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6@H]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O |c:13|
Show InChI InChI=1S/C18H31N5O5/c1-4-6-8-23(9-7-5-2)16(25)15-14(21-11(3)24)12(22-18(19)20)10-13(28-15)17(26)27/h10,12,14-15H,4-9H2,1-3H3,(H,21,24)(H,26,27)(H4,19,20,22)/t12-,14+,15+/m0/s1
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n/an/a 16n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza A sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50112617
PNG
(CHEMBL3608786)
Show SMILES Cc1ccc(CNC(=O)Nc2cccc(F)c2)cc1NC(=O)c1cnc2ccccn12
Show InChI InChI=1S/C23H20FN5O2/c1-15-8-9-16(13-26-23(31)27-18-6-4-5-17(24)12-18)11-19(15)28-22(30)20-14-25-21-7-2-3-10-29(20)21/h2-12,14H,13H2,1H3,(H,28,30)(H2,26,27,31)
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of c-Kit (unknown origin) using biotinylated HER2 peptide as substrate by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4948
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-[nonyl(propyl)car...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCCCCCCCC |r,c:3|
Show InChI InChI=1S/C21H37N3O5/c1-4-6-7-8-9-10-11-13-24(12-5-2)20(26)19-18(23-15(3)25)16(22)14-17(29-19)21(27)28/h14,16,18-19H,4-13,22H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+,19+/m0/s1
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n/an/a 23n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza A sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4932
PNG
((2R,3R,4S)-4-carbamimidamido-2-(dimethylcarbamoyl)...)
Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6](=O)-[#7](-[#6])-[#6] |r,c:3|
Show InChI InChI=1S/C12H19N5O5/c1-5(18)15-8-6(16-12(13)14)4-7(11(20)21)22-9(8)10(19)17(2)3/h4,6,8-9H,1-3H3,(H,15,18)(H,20,21)(H4,13,14,16)/t6-,8+,9+/m0/s1
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n/an/a 25n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza A sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM13344
PNG
(N-[4-Chloro-3-(3-pyridinyloxymethyl)phenyl]-3-fluo...)
Show SMILES Fc1cc(cc(c1)C(=O)Nc1ccc(Cl)c(COc2cccnc2)c1)N1CCOCC1
Show InChI InChI=1S/C23H21ClFN3O3/c24-22-4-3-19(11-17(22)15-31-21-2-1-5-26-14-21)27-23(29)16-10-18(25)13-20(12-16)28-6-8-30-9-7-28/h1-5,10-14H,6-9,15H2,(H,27,29)
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n/an/a 65n/an/an/an/a7.422



Astex



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-33P] lab...


J Med Chem 48: 414-26 (2005)


Article DOI: 10.1021/jm049575n
BindingDB Entry DOI: 10.7270/Q26M352S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50112628
PNG
(CHEMBL3608789)
Show SMILES C[C@H](NC(=O)Nc1cccc(F)c1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1 |r|
Show InChI InChI=1/C24H22FN5O2/c1-15-9-10-17(16(2)27-24(32)28-19-7-5-6-18(25)13-19)12-20(15)29-23(31)21-14-26-22-8-3-4-11-30(21)22/h3-14,16H,1-2H3,(H,29,31)(H2,27,28,32)/t16-/s2
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of c-Kit (unknown origin) using biotinylated HER2 peptide as substrate by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Epithelial discoidin domain-containing receptor 1


(Homo sapiens (Human))
BDBM50112613
PNG
(CHEMBL3608784)
Show SMILES O=C(NCc1cccc(NC(=O)c2cnc3ccccn23)c1)Nc1ccccc1
Show InChI InChI=1S/C22H19N5O2/c28-21(19-15-23-20-11-4-5-12-27(19)20)25-18-10-6-7-16(13-18)14-24-22(29)26-17-8-2-1-3-9-17/h1-13,15H,14H2,(H,25,28)(H2,24,26,29)
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR1 (unknown origin) after 1 hr by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50112634
PNG
(CHEMBL3608791)
Show SMILES C[C@H](Nc1nc2cc(F)ccc2o1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1 |r|
Show InChI InChI=1/C24H20FN5O2/c1-14-6-7-16(15(2)27-24-29-19-12-17(25)8-9-21(19)32-24)11-18(14)28-23(31)20-13-26-22-5-3-4-10-30(20)22/h3-13,15H,1-2H3,(H,27,29)(H,28,31)/t15-/s2
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n/an/a 160n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of c-Kit (unknown origin) using biotinylated HER2 peptide as substrate by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50112613
PNG
(CHEMBL3608784)
Show SMILES O=C(NCc1cccc(NC(=O)c2cnc3ccccn23)c1)Nc1ccccc1
Show InChI InChI=1S/C22H19N5O2/c28-21(19-15-23-20-11-4-5-12-27(19)20)25-18-10-6-7-16(13-18)14-24-22(29)26-17-8-2-1-3-9-17/h1-13,15H,14H2,(H,25,28)(H2,24,26,29)
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n/an/a 180n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of c-Kit (unknown origin) using biotinylated HER2 peptide as substrate by time resolved fluorescence method


ACS Med Chem Lett 6: 798-803 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ925G
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4928
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-[methyl(propyl)ca...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(C)CCC |r,c:3|
Show InChI InChI=1S/C13H21N3O5/c1-4-5-16(3)12(18)11-10(15-7(2)17)8(14)6-9(21-11)13(19)20/h6,8,10-11H,4-5,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,10+,11+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza A sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM13354
PNG
(3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-(4-chl...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)-c1ccccc1
Show InChI InChI=1S/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26)
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n/an/a 196n/an/an/an/a7.422



Astex



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-33P] lab...


J Med Chem 48: 414-26 (2005)


Article DOI: 10.1021/jm049575n
BindingDB Entry DOI: 10.7270/Q26M352S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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