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Compile Data Set for Download or QSAR

Found 586 hits with Last Name = 'li' and Initial = 'hy'   
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
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415362
PNG
(CHEMBL601857)
Show SMILES Cc1ncc(-c2cc(Cl)cc(c2)-c2nnc(CC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)o2)n1C
Show InChI InChI=1S/C26H25ClN8O3/c1-15-29-14-21(33(15)2)16-10-17(12-18(27)11-16)25-32-31-22(38-25)13-23(36)34-8-5-19(6-9-34)35-20-4-3-7-28-24(20)30-26(35)37/h3-4,7,10-12,14,19H,5-6,8-9,13H2,1-2H3,(H,28,30,37)
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1.58n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415354
PNG
(CHEMBL600836)
Show SMILES Clc1cc(cc(c1)-c1ccccc1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C27H23ClN6O3/c28-20-14-18(17-5-2-1-3-6-17)13-19(15-20)26-32-31-23(37-26)16-24(35)33-11-8-21(9-12-33)34-22-7-4-10-29-25(22)30-27(34)36/h1-7,10,13-15,21H,8-9,11-12,16H2,(H,29,30,36)
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2.51n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415365
PNG
(CHEMBL609757)
Show SMILES Cc1ccc(cn1)-c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C27H24ClN7O3/c1-16-4-5-17(15-30-16)18-11-19(13-20(28)12-18)26-33-32-23(38-26)14-24(36)34-9-6-21(7-10-34)35-22-3-2-8-29-25(22)31-27(35)37/h2-5,8,11-13,15,21H,6-7,9-10,14H2,1H3,(H,29,31,37)
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2.51n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415360
PNG
(CHEMBL610062)
Show SMILES CCN1CCC(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C28H32ClN7O3/c1-2-34-10-5-18(6-11-34)19-14-20(16-21(29)15-19)27-33-32-24(39-27)17-25(37)35-12-7-22(8-13-35)36-23-4-3-9-30-26(23)31-28(36)38/h3-4,9,14-16,18,22H,2,5-8,10-13,17H2,1H3,(H,30,31,38)
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3.16n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415359
PNG
(CHEMBL601854)
Show SMILES CN1CCC(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C27H30ClN7O3/c1-33-9-4-17(5-10-33)18-13-19(15-20(28)14-18)26-32-31-23(38-26)16-24(36)34-11-6-21(7-12-34)35-22-3-2-8-29-25(22)30-27(35)37/h2-3,8,13-15,17,21H,4-7,9-12,16H2,1H3,(H,29,30,37)
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3.98n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415352
PNG
(CHEMBL600636)
Show SMILES FC(F)(F)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C22H18ClF3N6O3/c23-14-9-12(8-13(10-14)22(24,25)26)20-30-29-17(35-20)11-18(33)31-6-3-15(4-7-31)32-16-2-1-5-27-19(16)28-21(32)34/h1-2,5,8-10,15H,3-4,6-7,11H2,(H,27,28,34)
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3.98n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415361
PNG
(CHEMBL592649)
Show SMILES FC(F)CN1CCC(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C28H30ClF2N7O3/c29-20-13-18(17-3-8-36(9-4-17)16-23(30)31)12-19(14-20)27-35-34-24(41-27)15-25(39)37-10-5-21(6-11-37)38-22-2-1-7-32-26(22)33-28(38)40/h1-2,7,12-14,17,21,23H,3-6,8-11,15-16H2,(H,32,33,40)
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3.98n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415358
PNG
(CHEMBL601639)
Show SMILES CN1CCN(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C26H29ClN8O3/c1-32-9-11-33(12-10-32)20-14-17(13-18(27)15-20)25-31-30-22(38-25)16-23(36)34-7-4-19(5-8-34)35-21-3-2-6-28-24(21)29-26(35)37/h2-3,6,13-15,19H,4-5,7-12,16H2,1H3,(H,28,29,37)
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5.01n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415363
PNG
(CHEMBL605579)
Show SMILES CN(C)CCOc1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C25H28ClN7O4/c1-31(2)10-11-36-19-13-16(12-17(26)14-19)24-30-29-21(37-24)15-22(34)32-8-5-18(6-9-32)33-20-4-3-7-27-23(20)28-25(33)35/h3-4,7,12-14,18H,5-6,8-11,15H2,1-2H3,(H,27,28,35)
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5.01n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415356
PNG
(CHEMBL609472)
Show SMILES Cc1cc(cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1)N1CCOCC1
Show InChI InChI=1S/C26H29N7O4/c1-17-13-18(15-20(14-17)31-9-11-36-12-10-31)25-30-29-22(37-25)16-23(34)32-7-4-19(5-8-32)33-21-3-2-6-27-24(21)28-26(33)35/h2-3,6,13-15,19H,4-5,7-12,16H2,1H3,(H,27,28,35)
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6.31n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415355
PNG
(CHEMBL600837)
Show SMILES Clc1cc(cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1)N1CCOCC1
Show InChI InChI=1S/C25H26ClN7O4/c26-17-12-16(13-19(14-17)31-8-10-36-11-9-31)24-30-29-21(37-24)15-22(34)32-6-3-18(4-7-32)33-20-2-1-5-27-23(20)28-25(33)35/h1-2,5,12-14,18H,3-4,6-11,15H2,(H,27,28,35)
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6.31n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50394447
PNG
(CHEMBL2159662)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCC[n+]2cccc3ccccc23)cc1
Show InChI InChI=1S/C29H28N2O3/c1-22(32)26-12-4-5-13-27(26)30-29(33)24-15-17-25(18-16-24)34-21-8-2-7-19-31-20-9-11-23-10-3-6-14-28(23)31/h3-6,9-18,20H,2,7-8,19,21H2,1H3/p+1
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6.5n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415353
PNG
(CHEMBL604949)
Show SMILES COc1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C22H21ClN6O4/c1-32-16-10-13(9-14(23)11-16)21-27-26-18(33-21)12-19(30)28-7-4-15(5-8-28)29-17-3-2-6-24-20(17)25-22(29)31/h2-3,6,9-11,15H,4-5,7-8,12H2,1H3,(H,24,25,31)
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7.94n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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8.70n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50394448
PNG
(CHEMBL2159661)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCCC[n+]2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C30H30N2O3/c1-23(33)28-12-6-7-13-29(28)31-30(34)25-14-16-27(17-15-25)35-21-9-3-2-8-19-32-20-18-24-10-4-5-11-26(24)22-32/h4-7,10-18,20,22H,2-3,8-9,19,21H2,1H3/p+1
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9.40n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024721
PNG
(CHEMBL3342603)
Show SMILES Cc1nc2ccc(cc2c(=O)n1-c1cccc(Cl)c1)C(=O)c1cnn(C)c1O
Show InChI InChI=1S/C20H15ClN4O3/c1-11-23-17-7-6-12(18(26)16-10-22-24(2)19(16)27)8-15(17)20(28)25(11)14-5-3-4-13(21)9-14/h3-10,27H,1-2H3
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10n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024752
PNG
(CHEMBL3343183)
Show SMILES Cc1ccc(c(Br)c1)-n1c(C)nc2ccc(cc2c1=O)C(=O)c1cnn(C)c1O |(7.71,-46.18,;6.4,-46.98,;6.43,-48.53,;5.12,-49.32,;3.77,-48.58,;3.73,-47.05,;2.38,-46.31,;5.04,-46.24,;2.46,-49.38,;2.49,-50.93,;3.84,-51.67,;1.16,-51.73,;-.2,-50.99,;-1.52,-51.78,;-2.87,-51.04,;-2.89,-49.5,;-1.58,-48.7,;-.24,-49.44,;1.09,-48.63,;1.06,-47.09,;-4.25,-48.75,;-4.28,-47.21,;-5.56,-49.55,;-5.69,-51.08,;-7.19,-51.44,;-7.98,-50.12,;-9.51,-49.99,;-6.98,-48.95,;-7.34,-47.45,)|
Show InChI InChI=1S/C21H17BrN4O3/c1-11-4-7-18(16(22)8-11)26-12(2)24-17-6-5-13(9-14(17)21(26)29)19(27)15-10-23-25(3)20(15)28/h4-10,28H,1-3H3
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11n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415351
PNG
(CHEMBL601246)
Show SMILES Clc1cc(Br)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C21H18BrClN6O3/c22-13-8-12(9-14(23)10-13)20-27-26-17(32-20)11-18(30)28-6-3-15(4-7-28)29-16-2-1-5-24-19(16)25-21(29)31/h1-2,5,8-10,15H,3-4,6-7,11H2,(H,24,25,31)
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12.6n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415364
PNG
(CHEMBL602475)
Show SMILES CN(C)CCOc1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)N2CCc3ccccc3NC2=O)o1
Show InChI InChI=1S/C28H33ClN6O4/c1-33(2)13-14-38-23-16-20(15-21(29)17-23)27-32-31-25(39-27)18-26(36)34-10-8-22(9-11-34)35-12-7-19-5-3-4-6-24(19)30-28(35)37/h3-6,15-17,22H,7-14,18H2,1-2H3,(H,30,37)
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12.6n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024719
PNG
(CHEMBL3342605)
Show SMILES Cc1cccc(c1)-n1c(C)nc2ccc(cc2c1=O)C(=O)c1cnn(C)c1O
Show InChI InChI=1S/C21H18N4O3/c1-12-5-4-6-15(9-12)25-13(2)23-18-8-7-14(10-16(18)21(25)28)19(26)17-11-22-24(3)20(17)27/h4-11,27H,1-3H3
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13n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024720
PNG
(CHEMBL3342604)
Show SMILES Cc1nc2ccc(cc2c(=O)n1-c1cccc(Br)c1)C(=O)c1cnn(C)c1O
Show InChI InChI=1S/C20H15BrN4O3/c1-11-23-17-7-6-12(18(26)16-10-22-24(2)19(16)27)8-15(17)20(28)25(11)14-5-3-4-13(21)9-14/h3-10,27H,1-2H3
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14n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024727
PNG
(CHEMBL3342432)
Show SMILES Cc1nc2ccc(cc2c(=O)n1-c1ccccc1F)C(=O)c1cnn(C)c1O |(22.4,-6.56,;21.05,-5.81,;19.72,-6.62,;18.37,-5.87,;17.05,-6.67,;15.7,-5.92,;15.67,-4.38,;16.98,-3.59,;18.33,-4.32,;19.65,-3.51,;19.61,-1.97,;21.01,-4.26,;22.33,-3.46,;22.29,-1.93,;23.6,-1.13,;24.96,-1.87,;24.99,-3.41,;23.67,-4.21,;23.7,-5.75,;14.33,-3.64,;14.29,-2.1,;13.01,-4.43,;12.88,-5.97,;11.38,-6.32,;10.58,-5,;9.05,-4.88,;11.58,-3.84,;11.23,-2.34,)|
Show InChI InChI=1S/C20H15FN4O3/c1-11-23-16-8-7-12(18(26)14-10-22-24(2)19(14)27)9-13(16)20(28)25(11)17-6-4-3-5-15(17)21/h3-10,27H,1-2H3
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15n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415346
PNG
(CHEMBL602085)
Show SMILES Clc1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C21H18Cl2N6O3/c22-13-8-12(9-14(23)10-13)20-27-26-17(32-20)11-18(30)28-6-3-15(4-7-28)29-16-2-1-5-24-19(16)25-21(29)31/h1-2,5,8-10,15H,3-4,6-7,11H2,(H,24,25,31)
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15.8n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415360
PNG
(CHEMBL610062)
Show SMILES CCN1CCC(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C28H32ClN7O3/c1-2-34-10-5-18(6-11-34)19-14-20(16-21(29)15-19)27-33-32-24(39-27)17-25(37)35-12-7-22(8-13-35)36-23-4-3-9-30-26(23)31-28(36)38/h3-4,9,14-16,18,22H,2,5-8,10-13,17H2,1H3,(H,30,31,38)
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15.8n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415364
PNG
(CHEMBL602475)
Show SMILES CN(C)CCOc1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)N2CCc3ccccc3NC2=O)o1
Show InChI InChI=1S/C28H33ClN6O4/c1-33(2)13-14-38-23-16-20(15-21(29)17-23)27-32-31-25(39-27)18-26(36)34-10-8-22(9-11-34)35-12-7-19-5-3-4-6-24(19)30-28(35)37/h3-6,15-17,22H,7-14,18H2,1-2H3,(H,30,37)
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15.8n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024758
PNG
(CHEMBL3342610)
Show SMILES Cc1nc2ccc(cc2c(=O)n1-c1ccc(Br)cc1)C(=O)c1cnn(C)c1O
Show InChI InChI=1S/C20H15BrN4O3/c1-11-23-17-8-3-12(18(26)16-10-22-24(2)19(16)27)9-15(17)20(28)25(11)14-6-4-13(21)5-7-14/h3-10,27H,1-2H3
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18n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024728
PNG
(CHEMBL3342431)
Show SMILES Cc1nc2ccc(cc2c(=O)n1-c1ccccc1)C(=O)c1cnn(C)c1O
Show InChI InChI=1S/C20H16N4O3/c1-12-22-17-9-8-13(18(25)16-11-21-23(2)19(16)26)10-15(17)20(27)24(12)14-6-4-3-5-7-14/h3-11,26H,1-2H3
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19n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415359
PNG
(CHEMBL601854)
Show SMILES CN1CCC(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C27H30ClN7O3/c1-33-9-4-17(5-10-33)18-13-19(15-20(28)14-18)26-32-31-23(38-26)16-24(36)34-11-6-21(7-12-34)35-22-3-2-8-29-25(22)30-27(35)37/h2-3,8,13-15,17,21H,4-7,9-12,16H2,1H3,(H,29,30,37)
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19.9n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024722
PNG
(CHEMBL3342602)
Show SMILES Cc1nc2ccc(cc2c(=O)n1-c1cccc(F)c1)C(=O)c1cnn(C)c1O
Show InChI InChI=1S/C20H15FN4O3/c1-11-23-17-7-6-12(18(26)16-10-22-24(2)19(16)27)8-15(17)20(28)25(11)14-5-3-4-13(21)9-14/h3-10,27H,1-2H3
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20n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024726
PNG
(CHEMBL3342598)
Show SMILES Cc1nc2ccc(cc2c(=O)n1-c1ccccc1Cl)C(=O)c1cnn(C)c1O |(39.95,-6.5,;38.6,-5.76,;37.27,-6.56,;35.91,-5.82,;34.6,-6.61,;33.25,-5.87,;33.22,-4.32,;34.53,-3.53,;35.88,-4.27,;37.2,-3.46,;37.16,-1.92,;38.56,-4.21,;39.88,-3.41,;39.83,-1.87,;41.14,-1.07,;42.5,-1.81,;42.54,-3.35,;41.22,-4.15,;41.25,-5.69,;31.87,-3.58,;31.84,-2.04,;30.55,-4.38,;30.42,-5.91,;28.92,-6.27,;28.13,-4.95,;26.6,-4.82,;29.13,-3.78,;28.78,-2.28,)|
Show InChI InChI=1S/C20H15ClN4O3/c1-11-23-16-8-7-12(18(26)14-10-22-24(2)19(14)27)9-13(16)20(28)25(11)17-6-4-3-5-15(17)21/h3-10,27H,1-2H3
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22n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024759
PNG
(CHEMBL3342609)
Show SMILES Cc1nc2ccc(cc2c(=O)n1-c1ccc(Cl)cc1)C(=O)c1cnn(C)c1O
Show InChI InChI=1S/C20H15ClN4O3/c1-11-23-17-8-3-12(18(26)16-10-22-24(2)19(16)27)9-15(17)20(28)25(11)14-6-4-13(21)5-7-14/h3-10,27H,1-2H3
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22n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024725
PNG
(CHEMBL3342599)
Show SMILES Cc1nc2ccc(cc2c(=O)n1-c1ccccc1Br)C(=O)c1cnn(C)c1O |(57.5,-6.26,;56.15,-5.52,;54.82,-6.32,;53.47,-5.58,;52.15,-6.37,;50.8,-5.63,;50.78,-4.08,;52.09,-3.29,;53.43,-4.03,;54.75,-3.22,;54.72,-1.68,;56.12,-3.97,;57.43,-3.17,;57.39,-1.63,;58.7,-.83,;60.06,-1.57,;60.09,-3.11,;58.78,-3.91,;58.81,-5.45,;49.43,-3.34,;49.4,-1.8,;48.11,-4.14,;47.98,-5.67,;46.48,-6.03,;45.69,-4.71,;44.15,-4.58,;46.69,-3.54,;46.33,-2.04,)|
Show InChI InChI=1S/C20H15BrN4O3/c1-11-23-16-8-7-12(18(26)14-10-22-24(2)19(14)27)9-13(16)20(28)25(11)17-6-4-3-5-15(17)21/h3-10,27H,1-2H3
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24n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024751
PNG
(CHEMBL3343184)
Show SMILES Cc1nc2ccc(cc2c(=O)n1-c1ccc(Cl)c(Cl)c1)C(=O)c1cnn(C)c1O
Show InChI InChI=1S/C20H14Cl2N4O3/c1-10-24-17-6-3-11(18(27)14-9-23-25(2)19(14)28)7-13(17)20(29)26(10)12-4-5-15(21)16(22)8-12/h3-9,28H,1-2H3
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25n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024757
PNG
(CHEMBL3342611)
Show SMILES Cc1ccc(cc1)-n1c(C)nc2ccc(cc2c1=O)C(=O)c1cnn(C)c1O
Show InChI InChI=1S/C21H18N4O3/c1-12-4-7-15(8-5-12)25-13(2)23-18-9-6-14(10-16(18)21(25)28)19(26)17-11-22-24(3)20(17)27/h4-11,27H,1-3H3
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25n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415350
PNG
(CHEMBL601034)
Show SMILES Fc1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C21H18ClFN6O3/c22-13-8-12(9-14(23)10-13)20-27-26-17(32-20)11-18(30)28-6-3-15(4-7-28)29-16-2-1-5-24-19(16)25-21(29)31/h1-2,5,8-10,15H,3-4,6-7,11H2,(H,24,25,31)
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25.1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415366
PNG
(CHEMBL601455)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C23H18F6N6O3/c24-22(25,26)13-8-12(9-14(10-13)23(27,28)29)20-33-32-17(38-20)11-18(36)34-6-3-15(4-7-34)35-16-2-1-5-30-19(16)31-21(35)37/h1-2,5,8-10,15H,3-4,6-7,11H2,(H,30,31,37)
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25.1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415358
PNG
(CHEMBL601639)
Show SMILES CN1CCN(CC1)c1cc(Cl)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C26H29ClN8O3/c1-32-9-11-33(12-10-32)20-14-17(13-18(27)15-20)25-31-30-22(38-25)16-23(36)34-7-4-19(5-8-34)35-21-3-2-6-28-24(21)29-26(35)37/h2-3,6,13-15,19H,4-5,7-12,16H2,1H3,(H,28,29,37)
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25.1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415348
PNG
(CHEMBL602086)
Show SMILES Cc1cc(C)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C23H24N6O3/c1-14-10-15(2)12-16(11-14)22-27-26-19(32-22)13-20(30)28-8-5-17(6-9-28)29-18-4-3-7-24-21(18)25-23(29)31/h3-4,7,10-12,17H,5-6,8-9,13H2,1-2H3,(H,24,25,31)
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25.1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024716
PNG
(CHEMBL3342607)
Show SMILES Cc1nc2ccc(cc2c(=O)n1-c1cccc(OC(F)(F)F)c1)C(=O)c1cnn(C)c1O
Show InChI InChI=1S/C21H15F3N4O4/c1-11-26-17-7-6-12(18(29)16-10-25-27(2)19(16)30)8-15(17)20(31)28(11)13-4-3-5-14(9-13)32-21(22,23)24/h3-10,30H,1-2H3
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31n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024754
PNG
(CHEMBL3342614)
Show SMILES Cc1cc(Cl)ccc1-n1c(C)nc2ccc(cc2c1=O)C(=O)c1cnn(C)c1O |(41.86,-39.5,;43.21,-40.23,;44.52,-39.43,;45.88,-40.17,;47.19,-39.37,;45.91,-41.71,;44.6,-42.51,;43.25,-41.77,;41.94,-42.57,;41.97,-44.12,;43.32,-44.86,;40.64,-44.92,;39.29,-44.18,;37.97,-44.97,;36.62,-44.23,;36.6,-42.69,;37.91,-41.89,;39.25,-42.63,;40.57,-41.82,;40.54,-40.28,;35.25,-41.94,;35.22,-40.4,;33.93,-42.74,;33.8,-44.27,;32.3,-44.63,;31.51,-43.31,;29.97,-43.18,;32.51,-42.14,;32.15,-40.64,)|
Show InChI InChI=1S/C21H17ClN4O3/c1-11-8-14(22)5-7-18(11)26-12(2)24-17-6-4-13(9-15(17)21(26)29)19(27)16-10-23-25(3)20(16)28/h4-10,28H,1-3H3
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32n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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32n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024718
PNG
(CHEMBL3342606)
Show SMILES COc1cccc(c1)-n1c(C)nc2ccc(cc2c1=O)C(=O)c1cnn(C)c1O
Show InChI InChI=1S/C21H18N4O4/c1-12-23-18-8-7-13(19(26)17-11-22-24(2)20(17)27)9-16(18)21(28)25(12)14-5-4-6-15(10-14)29-3/h4-11,27H,1-3H3
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34n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024760
PNG
(CHEMBL3342608)
Show SMILES Cc1nc2ccc(cc2c(=O)n1-c1ccc(F)cc1)C(=O)c1cnn(C)c1O
Show InChI InChI=1S/C20H15FN4O3/c1-11-23-17-8-3-12(18(26)16-10-22-24(2)19(16)27)9-15(17)20(28)25(11)14-6-4-13(21)5-7-14/h3-10,27H,1-2H3
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34n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50088804
PNG
(1,3-Cyclohexanedione, 2-(2-nitro-4-(trifluoromethy...)
Show SMILES [O-][N+](=O)c1cc(ccc1C(=O)C1C(=O)CCCC1=O)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2
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37n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024723
PNG
(CHEMBL3342601)
Show SMILES COc1ccccc1-n1c(C)nc2ccc(cc2c1=O)C(=O)c1cnn(C)c1O |(24.63,-14.14,;23.28,-13.4,;23.25,-11.86,;24.57,-11.06,;24.54,-9.52,;23.18,-8.78,;21.87,-9.58,;21.91,-11.12,;20.59,-11.92,;20.63,-13.47,;21.98,-14.21,;19.3,-14.27,;17.95,-13.53,;16.63,-14.32,;15.28,-13.58,;15.25,-12.03,;16.56,-11.24,;17.91,-11.98,;19.23,-11.17,;19.19,-9.63,;13.91,-11.29,;13.87,-9.75,;12.59,-12.09,;12.46,-13.62,;10.96,-13.97,;10.16,-12.66,;8.63,-12.53,;11.16,-11.49,;10.81,-9.99,)|
Show InChI InChI=1S/C21H18N4O4/c1-12-23-16-9-8-13(19(26)15-11-22-24(2)20(15)27)10-14(16)21(28)25(12)17-6-4-5-7-18(17)29-3/h4-11,27H,1-3H3
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38n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024753
PNG
(CHEMBL3343182)
Show SMILES Cc1cc(F)ccc1-n1c(C)nc2ccc(cc2c1=O)C(=O)c1cnn(C)c1O |(59.16,-38.71,;60.52,-39.45,;61.83,-38.65,;63.19,-39.39,;64.5,-38.59,;63.22,-40.93,;61.9,-41.73,;60.56,-40.98,;59.24,-41.78,;59.28,-43.33,;60.63,-44.08,;57.95,-44.14,;56.6,-43.39,;55.28,-44.19,;53.93,-43.44,;53.9,-41.9,;55.21,-41.11,;56.56,-41.84,;57.88,-41.03,;57.84,-39.49,;52.55,-41.16,;52.52,-39.62,;51.24,-41.95,;51.1,-43.49,;49.61,-43.84,;48.81,-42.52,;47.28,-42.4,;49.81,-41.36,;49.46,-39.86,)|
Show InChI InChI=1S/C21H17FN4O3/c1-11-8-14(22)5-7-18(11)26-12(2)24-17-6-4-13(9-15(17)21(26)29)19(27)16-10-23-25(3)20(16)28/h4-10,28H,1-3H3
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40n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50394449
PNG
(CHEMBL2159660)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCC[n+]2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C29H28N2O3/c1-22(32)27-11-5-6-12-28(27)30-29(33)24-13-15-26(16-14-24)34-20-8-2-7-18-31-19-17-23-9-3-4-10-25(23)21-31/h3-6,9-17,19,21H,2,7-8,18,20H2,1H3/p+1
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45n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50394450
PNG
(CHEMBL2159659)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(OCCCC[n+]2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C28H26N2O3/c1-21(31)26-10-4-5-11-27(26)29-28(32)23-12-14-25(15-13-23)33-19-7-6-17-30-18-16-22-8-2-3-9-24(22)20-30/h2-5,8-16,18,20H,6-7,17,19H2,1H3/p+1
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46n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50394445
PNG
(CHEMBL2159664)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCCC[n+]2ccccc2)cc1
Show InChI InChI=1S/C26H28N2O3/c1-21(29)24-11-5-6-12-25(24)27-26(30)22-13-15-23(16-14-22)31-20-10-3-2-7-17-28-18-8-4-9-19-28/h4-6,8-9,11-16,18-19H,2-3,7,10,17,20H2,1H3/p+1
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47n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50415349
PNG
(CHEMBL601033)
Show SMILES COc1cc(OC)cc(c1)-c1nnc(CC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)o1
Show InChI InChI=1S/C23H24N6O5/c1-32-16-10-14(11-17(12-16)33-2)22-27-26-19(34-22)13-20(30)28-8-5-15(6-9-28)29-18-4-3-7-24-21(18)25-23(29)31/h3-4,7,10-12,15H,5-6,8-9,13H2,1-2H3,(H,24,25,31)
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50.1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular ...


Bioorg Med Chem Lett 20: 1368-72 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.012
BindingDB Entry DOI: 10.7270/Q23T9JG4
More data for this
Ligand-Target Pair
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