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Compile Data Set for Download or QSAR

Found 572 hits with Last Name = 'yamamoto' and Initial = 'k'   
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
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM179992
PNG
(US9676720, Example 2)
Show SMILES C\C=C\c1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccn2)cc1
Show InChI InChI=1S/C29H28N4O4S/c1-2-7-22-8-5-9-25(18-22)24-15-13-23(14-16-24)20-33(38(36,37)28-12-3-4-17-30-28)21-26-10-6-11-27(32-26)31-19-29(34)35/h2-18H,19-21H2,1H3,(H,31,32)(H,34,35)/b7-2+
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0.530n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM179995
PNG
(US9676720, Example 7)
Show SMILES CCOc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccn2)cc1
Show InChI InChI=1S/C28H28N4O5S/c1-2-37-25-9-5-7-23(17-25)22-14-12-21(13-15-22)19-32(38(35,36)27-11-3-4-16-29-27)20-24-8-6-10-26(31-24)30-18-28(33)34/h3-17H,2,18-20H2,1H3,(H,30,31)(H,33,34)
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0.610n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM180045
PNG
(US9676720, Comparative example 16)
Show SMILES CC#Cc1ccccc1-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccn2)cc1
Show InChI InChI=1S/C29H26N4O4S/c1-2-8-23-9-3-4-11-26(23)24-16-14-22(15-17-24)20-33(38(36,37)28-13-5-6-18-30-28)21-25-10-7-12-27(32-25)31-19-29(34)35/h3-7,9-18H,19-21H2,1H3,(H,31,32)(H,34,35)
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0.75n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM179994
PNG
(US9676720, Example 6)
Show SMILES CC#Cc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2cccnc2)cc1
Show InChI InChI=1S/C29H26N4O4S/c1-2-6-22-7-3-8-25(17-22)24-14-12-23(13-15-24)20-33(38(36,37)27-10-5-16-30-18-27)21-26-9-4-11-28(32-26)31-19-29(34)35/h3-5,7-18H,19-21H2,1H3,(H,31,32)(H,34,35)
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UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM179998
PNG
(US9676720, Example 11)
Show SMILES CCOc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2cccs2)cc1
Show InChI InChI=1S/C27H27N3O5S2/c1-2-35-24-8-3-6-22(16-24)21-13-11-20(12-14-21)18-30(37(33,34)27-10-5-15-36-27)19-23-7-4-9-25(29-23)28-17-26(31)32/h3-16H,2,17-19H2,1H3,(H,28,29)(H,31,32)
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UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM179996
PNG
(US9676720, Example 9)
Show SMILES CCOc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2cccnc2)cc1
Show InChI InChI=1S/C28H28N4O5S/c1-2-37-25-8-3-6-23(16-25)22-13-11-21(12-14-22)19-32(38(35,36)26-9-5-15-29-17-26)20-24-7-4-10-27(31-24)30-18-28(33)34/h3-17H,2,18-20H2,1H3,(H,30,31)(H,33,34)
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0.800n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM179993
PNG
(US9676720, Example 4)
Show SMILES CC#Cc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccn2)cc1
Show InChI InChI=1S/C29H26N4O4S/c1-2-7-22-8-5-9-25(18-22)24-15-13-23(14-16-24)20-33(38(36,37)28-12-3-4-17-30-28)21-26-10-6-11-27(32-26)31-19-29(34)35/h3-6,8-18H,19-21H2,1H3,(H,31,32)(H,34,35)
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UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM180000
PNG
(US9676720, Example 14)
Show SMILES CC#Cc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2cccs2)cc1
Show InChI InChI=1S/C28H25N3O4S2/c1-2-6-21-7-3-8-24(17-21)23-14-12-22(13-15-23)19-31(37(34,35)28-11-5-16-36-28)20-25-9-4-10-26(30-25)29-18-27(32)33/h3-5,7-17H,18-20H2,1H3,(H,29,30)(H,32,33)
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UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM179999
PNG
(US9676720, Example 12)
Show SMILES CCOc1cccc(n1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccn2)cc1
Show InChI InChI=1S/C27H27N5O5S/c1-2-37-25-10-6-8-23(31-25)21-14-12-20(13-15-21)18-32(38(35,36)26-11-3-4-16-28-26)19-22-7-5-9-24(30-22)29-17-27(33)34/h3-16H,2,17-19H2,1H3,(H,29,30)(H,33,34)
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UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM180002
PNG
(US9676720, Example 16)
Show SMILES CC#Cc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C30H27N3O4S/c1-2-8-23-9-6-10-26(19-23)25-17-15-24(16-18-25)21-33(38(36,37)28-12-4-3-5-13-28)22-27-11-7-14-29(32-27)31-20-30(34)35/h3-7,9-19H,20-22H2,1H3,(H,31,32)(H,34,35)
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UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM179997
PNG
(US9676720, Example 10)
Show SMILES CCOc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C29H29N3O5S/c1-2-37-26-10-6-8-24(18-26)23-16-14-22(15-17-23)20-32(38(35,36)27-11-4-3-5-12-27)21-25-9-7-13-28(31-25)30-19-29(33)34/h3-18H,2,19-21H2,1H3,(H,30,31)(H,33,34)
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UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM180003
PNG
(US9676720, Example 18)
Show SMILES CC#Cc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccsc2)cc1
Show InChI InChI=1S/C28H25N3O4S2/c1-2-5-21-6-3-7-24(16-21)23-12-10-22(11-13-23)18-31(37(34,35)26-14-15-36-20-26)19-25-8-4-9-27(30-25)29-17-28(32)33/h3-4,6-16,20H,17-19H2,1H3,(H,29,30)(H,32,33)
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UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM180020
PNG
(US9676720, Comparative example 8)
Show SMILES CCCc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccn2)cc1
Show InChI InChI=1S/C29H30N4O4S/c1-2-7-22-8-5-9-25(18-22)24-15-13-23(14-16-24)20-33(38(36,37)28-12-3-4-17-30-28)21-26-10-6-11-27(32-26)31-19-29(34)35/h3-6,8-18H,2,7,19-21H2,1H3,(H,31,32)(H,34,35)
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UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM180024
PNG
(US9676720, Comparative example 11)
Show SMILES COc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccn2)cc1
Show InChI InChI=1S/C27H26N4O5S/c1-36-24-8-4-6-22(16-24)21-13-11-20(12-14-21)18-31(37(34,35)26-10-2-3-15-28-26)19-23-7-5-9-25(30-23)29-17-27(32)33/h2-16H,17-19H2,1H3,(H,29,30)(H,32,33)
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UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM180019
PNG
(US9676720, Comparative example 7)
Show SMILES CCc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccn2)cc1
Show InChI InChI=1S/C28H28N4O4S/c1-2-21-7-5-8-24(17-21)23-14-12-22(13-15-23)19-32(37(35,36)27-11-3-4-16-29-27)20-25-9-6-10-26(31-25)30-18-28(33)34/h3-17H,2,18-20H2,1H3,(H,30,31)(H,33,34)
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US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM180004
PNG
(US9676720, Example 19)
Show SMILES CC#Cc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2cccc(F)c2)cc1
Show InChI InChI=1S/C30H26FN3O4S/c1-2-6-22-7-3-8-25(17-22)24-15-13-23(14-16-24)20-34(39(37,38)28-11-4-9-26(31)18-28)21-27-10-5-12-29(33-27)32-19-30(35)36/h3-5,7-18H,19-21H2,1H3,(H,32,33)(H,35,36)
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US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM180021
PNG
(US9676720, Comparative example 9)
Show SMILES CC\C=C\c1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccn2)cc1
Show InChI InChI=1S/C30H30N4O4S/c1-2-3-8-23-9-6-10-26(19-23)25-16-14-24(15-17-25)21-34(39(37,38)29-13-4-5-18-31-29)22-27-11-7-12-28(33-27)32-20-30(35)36/h3-19H,2,20-22H2,1H3,(H,32,33)(H,35,36)/b8-3+
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US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM180005
PNG
(US9676720, Comparative example 1)
Show SMILES OC(=O)CNc1cccc(CN(Cc2ccc(cc2)-c2ccccc2)S(=O)(=O)c2ccccn2)n1
Show InChI InChI=1S/C26H24N4O4S/c31-26(32)17-28-24-10-6-9-23(29-24)19-30(35(33,34)25-11-4-5-16-27-25)18-20-12-14-22(15-13-20)21-7-2-1-3-8-21/h1-16H,17-19H2,(H,28,29)(H,31,32)
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US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM180022
PNG
(US9676720, Comparative example 10)
Show SMILES OC(=O)CNc1cccc(CN(Cc2ccc(cc2)-c2cccc(CC=C)c2)S(=O)(=O)c2ccccn2)n1
Show InChI InChI=1S/C29H28N4O4S/c1-2-7-22-8-5-9-25(18-22)24-15-13-23(14-16-24)20-33(38(36,37)28-12-3-4-17-30-28)21-26-10-6-11-27(32-26)31-19-29(34)35/h2-6,8-18H,1,7,19-21H2,(H,31,32)(H,34,35)
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1.70n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM180025
PNG
(US9676720, Comparative example 12)
Show SMILES CCCOc1cccc(n1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccn2)cc1
Show InChI InChI=1S/C28H29N5O5S/c1-2-17-38-26-10-6-8-24(32-26)22-14-12-21(13-15-22)19-33(39(36,37)27-11-3-4-16-29-27)20-23-7-5-9-25(31-23)30-18-28(34)35/h3-16H,2,17-20H2,1H3,(H,30,31)(H,34,35)
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2n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM180018
PNG
(US9676720, Comparative example 6)
Show SMILES Cc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccn2)cc1
Show InChI InChI=1S/C27H26N4O4S/c1-20-6-4-7-23(16-20)22-13-11-21(12-14-22)18-31(36(34,35)26-10-2-3-15-28-26)19-24-8-5-9-25(30-24)29-17-27(32)33/h2-16H,17-19H2,1H3,(H,29,30)(H,32,33)
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US Patent
2.20n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM180026
PNG
(US9676720, Comparative example 13)
Show SMILES CCOc1ccccc1-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccn2)cc1
Show InChI InChI=1S/C28H28N4O5S/c1-2-37-25-10-4-3-9-24(25)22-15-13-21(14-16-22)19-32(38(35,36)27-12-5-6-17-29-27)20-23-8-7-11-26(31-23)30-18-28(33)34/h3-17H,2,18-20H2,1H3,(H,30,31)(H,33,34)
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US Patent
2.60n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM180038
PNG
(US9676720, Comparative example 15)
Show SMILES CCOc1cc(ccn1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C28H28N4O5S/c1-2-37-27-17-23(15-16-29-27)22-13-11-21(12-14-22)19-32(38(35,36)25-8-4-3-5-9-25)20-24-7-6-10-26(31-24)30-18-28(33)34/h3-17H,2,18-20H2,1H3,(H,30,31)(H,33,34)
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3.20n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM180006
PNG
(US9676720, Comparative example 2)
Show SMILES OC(=O)CNc1cccc(CN(Cc2ccc(cc2)-c2ccccc2)S(=O)(=O)c2cccnc2)n1
Show InChI InChI=1S/C26H24N4O4S/c31-26(32)17-28-25-10-4-8-23(29-25)19-30(35(33,34)24-9-5-15-27-16-24)18-20-11-13-22(14-12-20)21-6-2-1-3-7-21/h1-16H,17-19H2,(H,28,29)(H,31,32)
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3.80n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM180007
PNG
(US9676720, Comparative example 3)
Show SMILES OC(=O)CNc1cccc(CN(Cc2ccc(cc2)-c2ccc(F)cc2)S(=O)(=O)c2cccnc2)n1
Show InChI InChI=1S/C26H23FN4O4S/c27-22-12-10-21(11-13-22)20-8-6-19(7-9-20)17-31(36(34,35)24-4-2-14-28-15-24)18-23-3-1-5-25(30-23)29-16-26(32)33/h1-15H,16-18H2,(H,29,30)(H,32,33)
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US Patent
4.40n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM180046
PNG
(US9676720, Comparative example 17)
Show SMILES CC#Cc1ccc(cc1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccn2)cc1
Show InChI InChI=1S/C29H26N4O4S/c1-2-6-22-10-14-24(15-11-22)25-16-12-23(13-17-25)20-33(38(36,37)28-9-3-4-18-30-28)21-26-7-5-8-27(32-26)31-19-29(34)35/h3-5,7-18H,19-21H2,1H3,(H,31,32)(H,34,35)
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6.80n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM180008
PNG
(US9676720, Comparative example 4)
Show SMILES OC(=O)CNc1cccc(CN(Cc2ccc(cc2)-c2ccc(Cl)cc2)S(=O)(=O)c2cccnc2)n1
Show InChI InChI=1S/C26H23ClN4O4S/c27-22-12-10-21(11-13-22)20-8-6-19(7-9-20)17-31(36(34,35)24-4-2-14-28-15-24)18-23-3-1-5-25(30-23)29-16-26(32)33/h1-15H,16-18H2,(H,29,30)(H,32,33)
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>10n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM180009
PNG
(US9676720, Comparative example 5)
Show SMILES Cc1cnc(s1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccn2)cc1
Show InChI InChI=1S/C24H23N5O4S2/c1-17-13-27-24(34-17)19-10-8-18(9-11-19)15-29(35(32,33)22-7-2-3-12-25-22)16-20-5-4-6-21(28-20)26-14-23(30)31/h2-13H,14-16H2,1H3,(H,26,28)(H,30,31)
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>10n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM180027
PNG
(US9676720, Comparative example 14)
Show SMILES CCOc1ccc(cc1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccn2)cc1
Show InChI InChI=1S/C28H28N4O5S/c1-2-37-25-15-13-23(14-16-25)22-11-9-21(10-12-22)19-32(38(35,36)27-8-3-4-17-29-27)20-24-6-5-7-26(31-24)30-18-28(33)34/h3-17H,2,18-20H2,1H3,(H,30,31)(H,33,34)
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>10n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...


US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50101976
PNG
(ASARININ | Episesamin)
Show SMILES [H][C@]12CO[C@H](c3ccc4OCOc4c3)[C@@]1([H])CO[C@H]2c1ccc2OCOc2c1
Show InChI InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20+/m0/s1
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68n/an/an/an/an/an/an/an/a



Toyama Prefectural University

Curated by ChEMBL


Assay Description
Mechanism-based inhibition of recombinant human CYP2C9 expressed in microsomes isolated from Saccharomyces cerevisiae AH22 cells assessed as diclofen...


Drug Metab Dispos 40: 1917-26 (2012)


Article DOI: 10.1124/dmd.112.045906
BindingDB Entry DOI: 10.7270/Q28G8NFN
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50429815
PNG
(CHEMBL2337698)
Show SMILES ONC(=O)CNS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C15H14ClFN2O5S/c16-14-7-11(17)2-1-10(14)9-24-12-3-5-13(6-4-12)25(22,23)18-8-15(20)19-21/h1-7,18,21H,8-9H2,(H,19,20)
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77n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ADAMTS5 using bovine nasal cartilage aggrecan as substrate assessed as inhibition of 1772-AGEG neopeptide formation i...


Eur J Med Chem 62: 379-94 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.058
BindingDB Entry DOI: 10.7270/Q20C4X4W
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50175548
PNG
(CHEMBL198778 | N-Hydroxy-2-(4-phenoxy-benzenesulfo...)
Show SMILES ONC(=O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C14H14N2O5S/c17-14(16-18)10-15-22(19,20)13-8-6-12(7-9-13)21-11-4-2-1-3-5-11/h1-9,15,18H,10H2,(H,16,17)
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840n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ADAMTS5 using bovine nasal cartilage aggrecan as substrate assessed as inhibition of 1772-AGEG neopeptide formation i...


Eur J Med Chem 62: 379-94 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.058
BindingDB Entry DOI: 10.7270/Q20C4X4W
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM50429818
PNG
(CHEMBL2337691)
Show SMILES ONC(=O)CNS(=O)(=O)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C15H16N2O5S/c18-15(17-19)10-16-23(20,21)14-8-6-13(7-9-14)22-11-12-4-2-1-3-5-12/h1-9,16,19H,10-11H2,(H,17,18)
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2.10E+4n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ADAMTS5 using bovine nasal cartilage aggrecan as substrate assessed as inhibition of 1772-AGEG neopeptide formation i...


Eur J Med Chem 62: 379-94 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.058
BindingDB Entry DOI: 10.7270/Q20C4X4W
More data for this
Ligand-Target Pair
Endoglucanase-5


(Humicola insolens)
BDBM50346888
PNG
(CHEMBL1797815)
Show SMILES OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O |r|
Show InChI InChI=1S/C36H62O31/c37-1-8(44)15(46)27(9(45)2-38)63-33-23(54)18(49)29(11(4-40)59-33)65-35-25(56)20(51)31(13(6-42)61-35)67-36-26(57)21(52)30(14(7-43)62-36)66-34-24(55)19(50)28(12(5-41)60-34)64-32-22(53)17(48)16(47)10(3-39)58-32/h1,8-36,38-57H,2-7H2/t8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33-,34-,35-,36-/m0/s1
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4.20E+5n/an/an/an/an/an/a4.0n/a



Hirosaki University

Curated by ChEMBL


Assay Description
Binding affinity to Humicola insolens NCE5 assessed as dissociation constant at pH 4


Bioorg Med Chem 19: 3812-30 (2011)


Article DOI: 10.1016/j.bmc.2011.04.048
BindingDB Entry DOI: 10.7270/Q2057G8C
More data for this
Ligand-Target Pair
Endoglucanase-5


(Humicola insolens)
BDBM50346887
PNG
(CHEMBL1797814)
Show SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](S[C@@H]3C=C(CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |r,t:17|
Show InChI InChI=1S/C26H44O19S/c1-40-24-19(38)16(35)22(9(5-29)42-24)45-26-20(39)17(36)23(10(6-30)43-26)46-11-2-7(3-27)21(15(34)13(11)32)44-25-18(37)14(33)12(31)8(4-28)41-25/h2,8-39H,3-6H2,1H3/t8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+/m1/s1
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1.60E+6n/an/an/an/an/an/a3.0n/a



Hirosaki University

Curated by ChEMBL


Assay Description
Binding affinity to Humicola insolens NCE5 assessed as dissociation constant at pH 3.0 and at 59 degC by differential scanning calorimetry


Bioorg Med Chem 19: 3812-30 (2011)


Article DOI: 10.1016/j.bmc.2011.04.048
BindingDB Entry DOI: 10.7270/Q2057G8C
More data for this
Ligand-Target Pair
Endoglucanase-5


(Humicola insolens)
BDBM50346884
PNG
(CHEMBL1797811)
Show SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](S[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C25H44O20S/c1-39-22-16(36)12(32)19(7(3-27)41-22)44-24-17(37)14(34)21(9(5-29)42-24)46-25-18(38)13(33)20(8(4-28)43-25)45-23-15(35)11(31)10(30)6(2-26)40-23/h6-38H,2-5H2,1H3/t6-,7-,8-,9-,10-,11+,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25+/m1/s1
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3.90E+6n/an/an/an/an/an/a3.0n/a



Hirosaki University

Curated by ChEMBL


Assay Description
Binding affinity to Humicola insolens NCE5 assessed as dissociation constant at pH 3.0 and at 59 degC by differential scanning calorimetry


Bioorg Med Chem 19: 3812-30 (2011)


Article DOI: 10.1016/j.bmc.2011.04.048
BindingDB Entry DOI: 10.7270/Q2057G8C
More data for this
Ligand-Target Pair
Endoglucanase-5


(Humicola insolens)
BDBM50346885
PNG
(CHEMBL1797812)
Show SMILES CO[C@H]1O[C@H](CO)[C@@H](S[C@@H]2C=C(CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |r,t:10|
Show InChI InChI=1S/C20H34O14S/c1-31-19-16(30)14(28)18(8(5-23)33-19)35-9-2-6(3-21)17(13(27)11(9)25)34-20-15(29)12(26)10(24)7(4-22)32-20/h2,7-30H,3-5H2,1H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19+,20+/m1/s1
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2.50E+7n/an/an/an/an/an/a3.0n/a



Hirosaki University

Curated by ChEMBL


Assay Description
Binding affinity to Humicola insolens NCE5 assessed as dissociation constant at pH 3.0 and at 59 degC by differential scanning calorimetry


Bioorg Med Chem 19: 3812-30 (2011)


Article DOI: 10.1016/j.bmc.2011.04.048
BindingDB Entry DOI: 10.7270/Q2057G8C
More data for this
Ligand-Target Pair
Endoglucanase-5


(Humicola insolens)
BDBM50346886
PNG
(CHEMBL1797813)
Show SMILES CO[C@@H]1O[C@H](CO)[C@@H](S[C@@H]2C=C(CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |r,t:10|
Show InChI InChI=1S/C20H34O14S/c1-31-19-16(30)14(28)18(8(5-23)33-19)35-9-2-6(3-21)17(13(27)11(9)25)34-20-15(29)12(26)10(24)7(4-22)32-20/h2,7-30H,3-5H2,1H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20+/m1/s1
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2.90E+7n/an/an/an/an/an/a3.0n/a



Hirosaki University

Curated by ChEMBL


Assay Description
Binding affinity to Humicola insolens NCE5 assessed as dissociation constant at pH 3.0 and at 59 degC by differential scanning calorimetry


Bioorg Med Chem 19: 3812-30 (2011)


Article DOI: 10.1016/j.bmc.2011.04.048
BindingDB Entry DOI: 10.7270/Q2057G8C
More data for this
Ligand-Target Pair
Endoglucanase-5


(Humicola insolens)
BDBM50346882
PNG
(CHEMBL1797809)
Show SMILES CO[C@H]1O[C@H](CO)[C@@H](S[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C19H34O15S/c1-30-17-13(28)11(26)16(7(4-22)32-17)35-19-14(29)10(25)15(6(3-21)33-19)34-18-12(27)9(24)8(23)5(2-20)31-18/h5-29H,2-4H2,1H3/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+/m1/s1
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>3.00E+7n/an/an/an/an/an/a3.0n/a



Hirosaki University

Curated by ChEMBL


Assay Description
Binding affinity to Humicola insolens NCE5 assessed as dissociation constant at pH 3.0 and at 59 degC by differential scanning calorimetry


Bioorg Med Chem 19: 3812-30 (2011)


Article DOI: 10.1016/j.bmc.2011.04.048
BindingDB Entry DOI: 10.7270/Q2057G8C
More data for this
Ligand-Target Pair
Endoglucanase-5


(Humicola insolens)
BDBM50346883
PNG
(CHEMBL1797810)
Show SMILES CO[C@@H]1O[C@H](CO)[C@@H](S[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C19H34O15S/c1-30-17-13(28)11(26)16(7(4-22)32-17)35-19-14(29)10(25)15(6(3-21)33-19)34-18-12(27)9(24)8(23)5(2-20)31-18/h5-29H,2-4H2,1H3/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+/m1/s1
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>3.00E+7n/an/an/an/an/an/a3.0n/a



Hirosaki University

Curated by ChEMBL


Assay Description
Binding affinity to Humicola insolens NCE5 assessed as dissociation constant at pH 3.0 and at 59 degC by differential scanning calorimetry


Bioorg Med Chem 19: 3812-30 (2011)


Article DOI: 10.1016/j.bmc.2011.04.048
BindingDB Entry DOI: 10.7270/Q2057G8C
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50388528
PNG
(CHEMBL2058272)
Show SMILES [#6]-[#6]C([#8])([#6]-[#6])[#6]-[#6]-[#6@@H](-[#6])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1\[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C28H46O3/c1-6-28(31,7-2)16-14-19(3)23-12-13-24-22(9-8-15-27(23,24)5)11-10-21-17-25(29)20(4)26(30)18-21/h10-11,19,23-26,29-31H,4,6-9,12-18H2,1-3,5H3/b22-11+/t19-,23-,24+,25-,26-,27-/m1/s1
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n/an/a 0.0290n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-dihydroxyvitamin D3 from human recombinant GST-tagged vitamin D3 receptor LBD expressed in Escherichia coli BL21 after ...


J Med Chem 55: 4373-81 (2012)


Article DOI: 10.1021/jm300230a
BindingDB Entry DOI: 10.7270/Q25M66R0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50175548
PNG
(CHEMBL198778 | N-Hydroxy-2-(4-phenoxy-benzenesulfo...)
Show SMILES ONC(=O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C14H14N2O5S/c17-14(16-18)10-15-22(19,20)13-8-6-12(7-9-13)21-11-4-2-1-3-5-11/h1-9,15,18H,10H2,(H,16,17)
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n/an/a 0.0400n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP2 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate addition...


Eur J Med Chem 62: 379-94 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.058
BindingDB Entry DOI: 10.7270/Q20C4X4W
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50200182
PNG
((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
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n/an/a 0.0600n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1alpha,25-dihydroxyvitamin D3 from recombinant human VDR LBD expressed in Escherichia coli BL21 (DE3) pLysS after 16 hrs


Bioorg Med Chem 23: 7274-81 (2015)


BindingDB Entry DOI: 10.7270/Q2R78H20
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50200182
PNG
((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
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n/an/a 0.0800n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1-alpha,25-dihydroxyvitamin D3 from N-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli Rosetta2 (DE3)...


J Med Chem 57: 4351-67 (2014)


Article DOI: 10.1021/jm500392t
BindingDB Entry DOI: 10.7270/Q24M962V
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50175548
PNG
(CHEMBL198778 | N-Hydroxy-2-(4-phenoxy-benzenesulfo...)
Show SMILES ONC(=O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C14H14N2O5S/c17-14(16-18)10-15-22(19,20)13-8-6-12(7-9-13)21-11-4-2-1-3-5-11/h1-9,15,18H,10H2,(H,16,17)
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n/an/a 0.100n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate additio...


Eur J Med Chem 62: 379-94 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.058
BindingDB Entry DOI: 10.7270/Q20C4X4W
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50013605
PNG
(CHEMBL3264162)
Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)[#6@H](-[#6])-[#6@H](-[#6]-[#6]-[#6]-[#6])-[#6]C([#6])([#6])[#8] |r|
Show InChI InChI=1S/C30H50O3/c1-7-8-10-24(19-29(4,5)33)20(2)25-14-15-26-23(11-9-16-30(25,26)6)13-12-22-17-27(31)21(3)28(32)18-22/h12-13,20,24-28,31-33H,3,7-11,14-19H2,1-2,4-6H3/b23-13+/t20-,24-,25-,26+,27-,28-,30-/m1/s1
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n/an/a 0.120n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1-alpha,25-dihydroxyvitamin D3 from N-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli Rosetta2 (DE3)...


J Med Chem 57: 4351-67 (2014)


Article DOI: 10.1021/jm500392t
BindingDB Entry DOI: 10.7270/Q24M962V
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50200182
PNG
((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
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n/an/a 0.160n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL




J Med Chem 60: 8394-8406 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00819
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50129805
PNG
(CHEMBL3629552)
Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1\[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)[#6@H](-[#6])-[#6@H](-[#6]-[#6]-[#8])-[#6]-[#6]-[#6]-[#6]-[#6]-[#6] |r|
Show InChI InChI=1/C30H50O3/c1-5-6-7-8-10-24(16-18-31)21(2)26-14-15-27-25(11-9-17-30(26,27)4)13-12-23-19-28(32)22(3)29(33)20-23/h12-13,21,24,26-29,31-33H,3,5-11,14-20H2,1-2,4H3/b25-13+/t21-,24+,26-,27+,28-,29-,30-/s2
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n/an/a 0.210n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1alpha,25-dihydroxyvitamin D3 from recombinant human VDR LBD expressed in Escherichia coli BL21 (DE3) pLysS after 16 hrs


Bioorg Med Chem 23: 7274-81 (2015)


BindingDB Entry DOI: 10.7270/Q2R78H20
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50013603
PNG
(CHEMBL3264160)
Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)[#6@H](-[#6])-[#6@@H](-[#6]-[#6]-[#8])-[#6]-[#6]-[#6]-[#6] |r|
Show InChI InChI=1S/C28H46O3/c1-5-6-8-22(14-16-29)19(2)24-12-13-25-23(9-7-15-28(24,25)4)11-10-21-17-26(30)20(3)27(31)18-21/h10-11,19,22,24-27,29-31H,3,5-9,12-18H2,1-2,4H3/b23-11+/t19-,22-,24-,25+,26-,27-,28-/m1/s1
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n/an/a 0.260n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1-alpha,25-dihydroxyvitamin D3 from N-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli Rosetta2 (DE3)...


J Med Chem 57: 4351-67 (2014)


Article DOI: 10.1021/jm500392t
BindingDB Entry DOI: 10.7270/Q24M962V
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50013612
PNG
(CHEMBL3264166)
Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)[#6@H](-[#6])-[#6@H](-[#6]-[#6]-[#6]-[#6])-[#6]-[#6]C([#6])([#6])[#8] |r|
Show InChI InChI=1S/C31H52O3/c1-7-8-10-24(16-18-30(4,5)34)21(2)26-14-15-27-25(11-9-17-31(26,27)6)13-12-23-19-28(32)22(3)29(33)20-23/h12-13,21,24,26-29,32-34H,3,7-11,14-20H2,1-2,4-6H3/b25-13+/t21-,24-,26-,27+,28-,29-,31-/m1/s1
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n/an/a 0.290n/an/an/an/an/an/a



Showa Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-1-alpha,25-dihydroxyvitamin D3 from N-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli Rosetta2 (DE3)...


J Med Chem 57: 4351-67 (2014)


Article DOI: 10.1021/jm500392t
BindingDB Entry DOI: 10.7270/Q24M962V
More data for this
Ligand-Target Pair
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