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Compile Data Set for Download or QSAR

Found 152 hits with Last Name = 'hannah' and Initial = 'dr'   
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
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198419
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)=CC2 |c:31|
Show InChI InChI=1S/C23H29F4N3O/c1-22(2)15-4-3-14(20(22)11-15)13-30-7-5-18(6-8-30)28-21(31)29-19-10-16(23(25,26)27)9-17(24)12-19/h3,9-10,12,15,18,20H,4-8,11,13H2,1-2H3,(H2,28,29,31)/t15-,20-/m0/s1
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16n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225715
PNG
(3-(3,5-bis(trifluoromethyl)phenyl)-1-(1-(((1R,5S)-...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)n1cc(O)n(-c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c1=O)=CC2 |c:38|
Show InChI InChI=1S/C26H29F6N3O2/c1-24(2)16-4-3-15(21(24)12-16)13-33-7-5-19(6-8-33)34-14-22(36)35(23(34)37)20-10-17(25(27,28)29)9-18(11-20)26(30,31)32/h3,9-11,14,16,19,21,36H,4-8,12-13H2,1-2H3/t16-,21-/m0/s1
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26n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225718
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)n1cc(O)n(-c3cc(F)cc(c3)C(F)(F)F)c1=O)=CC2 |c:35|
Show InChI InChI=1S/C25H29F4N3O2/c1-24(2)16-4-3-15(21(24)11-16)13-30-7-5-19(6-8-30)31-14-22(33)32(23(31)34)20-10-17(25(27,28)29)9-18(26)12-20/h3,9-10,12,14,16,19,21,33H,4-8,11,13H2,1-2H3/t16-,21-/m0/s1
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100n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225729
PNG
(3-(4-chloro-3-(trifluoromethyl)phenyl)-1-(1-(((1R,...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)n1cc(O)n(-c3ccc(Cl)c(c3)C(F)(F)F)c1=O)=CC2 |c:35|
Show InChI InChI=1S/C25H29ClF3N3O2/c1-24(2)16-4-3-15(19(24)11-16)13-30-9-7-17(8-10-30)31-14-22(33)32(23(31)34)18-5-6-21(26)20(12-18)25(27,28)29/h3,5-6,12,14,16-17,19,33H,4,7-11,13H2,1-2H3/t16-,19-/m0/s1
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120n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225725
PNG
(6-bromo-N-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]h...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)Nc1nc3ccc(Br)cc3s1)=CC2 |c:28|
Show InChI InChI=1S/C22H28BrN3S/c1-22(2)15-4-3-14(18(22)11-15)13-26-9-7-17(8-10-26)24-21-25-19-6-5-16(23)12-20(19)27-21/h3,5-6,12,15,17-18H,4,7-11,13H2,1-2H3,(H,24,25)/t15-,18-/m0/s1
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130n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225711
PNG
(CHEMBL437776 | N-(1-(((1R,5S)-6,6-dimethylbicyclo[...)
Show SMILES CN(C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1)c1nc2ccccc2s1 |t:7|
Show InChI InChI=1S/C23H31N3S/c1-23(2)17-9-8-16(19(23)14-17)15-26-12-10-18(11-13-26)25(3)22-24-20-6-4-5-7-21(20)27-22/h4-8,17-19H,9-15H2,1-3H3/t17-,19-/m0/s1
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140n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225726
PNG
(4-bromo-N-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]h...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)Nc1nc3c(Br)cccc3s1)=CC2 |c:28|
Show InChI InChI=1S/C22H28BrN3S/c1-22(2)15-7-6-14(17(22)12-15)13-26-10-8-16(9-11-26)24-21-25-20-18(23)4-3-5-19(20)27-21/h3-6,15-17H,7-13H2,1-2H3,(H,24,25)/t15-,17-/m0/s1
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150n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225731
PNG
(1-(3,5-bis(trifluoromethyl)phenyl)-3-(1-(((1R,5S)-...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)N1CCN(C1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)=CC2 |c:37|
Show InChI InChI=1S/C26H31F6N3O/c1-24(2)17-4-3-16(22(24)14-17)15-33-7-5-20(6-8-33)34-9-10-35(23(34)36)21-12-18(25(27,28)29)11-19(13-21)26(30,31)32/h3,11-13,17,20,22H,4-10,14-15H2,1-2H3/t17-,22-/m0/s1
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170n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225733
PNG
(6-chloro-N-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]...)
Show SMILES CN(C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1)c1nc2ccc(Cl)cc2s1 |t:7|
Show InChI InChI=1S/C23H30ClN3S/c1-23(2)16-5-4-15(19(23)12-16)14-27-10-8-18(9-11-27)26(3)22-25-20-7-6-17(24)13-21(20)28-22/h4,6-7,13,16,18-19H,5,8-12,14H2,1-3H3/t16-,19-/m0/s1
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170n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225732
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CN(C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1)C(=O)Nc1cccc(c1)C(F)(F)F |t:7|
Show InChI InChI=1S/C24H32F3N3O/c1-23(2)17-8-7-16(21(23)14-17)15-30-11-9-20(10-12-30)29(3)22(31)28-19-6-4-5-18(13-19)24(25,26)27/h4-7,13,17,20-21H,8-12,14-15H2,1-3H3,(H,28,31)/t17-,21-/m0/s1
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180n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225714
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)N1CCN(C1=O)c1cc(F)cc(c1)C(F)(F)F)=CC2 |c:34|
Show InChI InChI=1S/C25H31F4N3O/c1-24(2)17-4-3-16(22(24)13-17)15-30-7-5-20(6-8-30)31-9-10-32(23(31)33)21-12-18(25(27,28)29)11-19(26)14-21/h3,11-12,14,17,20,22H,4-10,13,15H2,1-2H3/t17-,22-/m0/s1
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200n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225710
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)n1cc(O)n(-c3cccc(c3)C(F)(F)F)c1=O)=CC2 |c:34|
Show InChI InChI=1S/C25H30F3N3O2/c1-24(2)17-7-6-16(21(24)13-17)14-29-10-8-19(9-11-29)30-15-22(32)31(23(30)33)20-5-3-4-18(12-20)25(26,27)28/h3-6,12,15,17,19,21,32H,7-11,13-14H2,1-2H3/t17-,21-/m0/s1
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220n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225724
PNG
(CHEMBL250658 | N-(4-(3,5-bis(trifluoromethyl)pheny...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)Nc1nc(cs1)-c1cc(cc(c1)C(F)(F)F)C(F)(F)F)=CC2 |c:37|
Show InChI InChI=1S/C26H29F6N3S/c1-24(2)17-4-3-15(21(24)12-17)13-35-7-5-20(6-8-35)33-23-34-22(14-36-23)16-9-18(25(27,28)29)11-19(10-16)26(30,31)32/h3,9-11,14,17,20-21H,4-8,12-13H2,1-2H3,(H,33,34)/t17-,21-/m0/s1
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260n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225728
PNG
(CHEMBL250483 | N-(3-(3,5-bis(trifluoromethyl)pheny...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)Nc1nc(ns1)-c1cc(cc(c1)C(F)(F)F)C(F)(F)F)=CC2 |c:37|
Show InChI InChI=1S/C25H28F6N4S/c1-23(2)16-4-3-14(20(23)12-16)13-35-7-5-19(6-8-35)32-22-33-21(34-36-22)15-9-17(24(26,27)28)11-18(10-15)25(29,30)31/h3,9-11,16,19-20H,4-8,12-13H2,1-2H3,(H,32,33,34)/t16-,20-/m0/s1
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270n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225722
PNG
(5-chloro-N-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]...)
Show SMILES CN(C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1)c1nc2cc(Cl)ccc2s1 |t:7|
Show InChI InChI=1S/C23H30ClN3S/c1-23(2)16-5-4-15(19(23)12-16)14-27-10-8-18(9-11-27)26(3)22-25-20-13-17(24)6-7-21(20)28-22/h4,6-7,13,16,18-19H,5,8-12,14H2,1-3H3/t16-,19-/m0/s1
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290n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225717
PNG
(CHEMBL249016 | N-(1-(((1R,5S)-6,6-dimethylbicyclo[...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)Nc1nc3ccccc3s1)=CC2 |c:27|
Show InChI InChI=1S/C22H29N3S/c1-22(2)16-8-7-15(18(22)13-16)14-25-11-9-17(10-12-25)23-21-24-19-5-3-4-6-20(19)26-21/h3-7,16-18H,8-14H2,1-2H3,(H,23,24)/t16-,18-/m0/s1
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350n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225716
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CCc1cccc(c1)-n1c(O)cn(C2CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)c1=O |t:19|
Show InChI InChI=1S/C26H35N3O2/c1-4-18-6-5-7-22(14-18)29-24(30)17-28(25(29)31)21-10-12-27(13-11-21)16-19-8-9-20-15-23(19)26(20,2)3/h5-8,14,17,20-21,23,30H,4,9-13,15-16H2,1-3H3/t20-,23-/m0/s1
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380n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225720
PNG
(CHEMBL250657 | N-(4-(3,4-dichlorophenyl)thiazol-2-...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)Nc1nc(cs1)-c1ccc(Cl)c(Cl)c1)=CC2 |c:31|
Show InChI InChI=1S/C24H29Cl2N3S/c1-24(2)17-5-3-16(19(24)12-17)13-29-9-7-18(8-10-29)27-23-28-22(14-30-23)15-4-6-20(25)21(26)11-15/h3-4,6,11,14,17-19H,5,7-10,12-13H2,1-2H3,(H,27,28)/t17-,19-/m0/s1
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460n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225712
PNG
(4-chloro-N-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]...)
Show SMILES CN(C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1)c1nc2c(Cl)cccc2s1 |t:7|
Show InChI InChI=1S/C23H30ClN3S/c1-23(2)16-8-7-15(18(23)13-16)14-27-11-9-17(10-12-27)26(3)22-25-21-19(24)5-4-6-20(21)28-22/h4-7,16-18H,8-14H2,1-3H3/t16-,18-/m0/s1
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460n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225721
PNG
(7-chloro-N-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]...)
Show SMILES CN(C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1)c1nc2cccc(Cl)c2s1 |t:7|
Show InChI InChI=1S/C23H30ClN3S/c1-23(2)16-8-7-15(18(23)13-16)14-27-11-9-17(10-12-27)26(3)22-25-20-6-4-5-19(24)21(20)28-22/h4-7,16-18H,8-14H2,1-3H3/t16-,18-/m0/s1
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620n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225709
PNG
(CHEMBL249612 | N-(1-(((1R,5S)-6,6-dimethylbicyclo[...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)Nc1nc3ccccc3o1)=CC2 |c:27|
Show InChI InChI=1S/C22H29N3O/c1-22(2)16-8-7-15(18(22)13-16)14-25-11-9-17(10-12-25)23-21-24-19-5-3-4-6-20(19)26-21/h3-7,16-18H,8-14H2,1-2H3,(H,23,24)/t16-,18-/m0/s1
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680n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225723
PNG
(CHEMBL249014 | N-(1-(((1R,5S)-6,6-dimethylbicyclo[...)
Show SMILES CN(C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1)c1nc2ccccc2o1 |t:7|
Show InChI InChI=1S/C23H31N3O/c1-23(2)17-9-8-16(19(23)14-17)15-26-12-10-18(11-13-26)25(3)22-24-20-6-4-5-7-21(20)27-22/h4-8,17-19H,9-15H2,1-3H3/t17-,19-/m0/s1
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720n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225719
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CSc1cccc(c1)-n1c(O)cn(C2CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)c1=O |t:19|
Show InChI InChI=1S/C25H33N3O2S/c1-25(2)18-8-7-17(22(25)13-18)15-26-11-9-19(10-12-26)27-16-23(29)28(24(27)30)20-5-4-6-21(14-20)31-3/h4-7,14,16,18-19,22,29H,8-13,15H2,1-3H3/t18-,22-/m0/s1
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750n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225734
PNG
(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)Nc1nc(cs1)-c1ccccc1)=CC2 |c:29|
Show InChI InChI=1S/C24H31N3S/c1-24(2)19-9-8-18(21(24)14-19)15-27-12-10-20(11-13-27)25-23-26-22(16-28-23)17-6-4-3-5-7-17/h3-8,16,19-21H,9-15H2,1-2H3,(H,25,26)/t19-,21-/m0/s1
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880n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225727
PNG
(CHEMBL248632 | N-(1-(((1R,5S)-6,6-dimethylbicyclo[...)
Show SMILES CN(C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1)c1nc2ccccc2[nH]1 |t:7|
Show InChI InChI=1S/C23H32N4/c1-23(2)17-9-8-16(19(23)14-17)15-27-12-10-18(11-13-27)26(3)22-24-20-6-4-5-7-21(20)25-22/h4-8,17-19H,9-15H2,1-3H3,(H,24,25)/t17-,19-/m0/s1
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950n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225730
PNG
(3-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CCc1cccc(c1)N(C)C(=O)NC1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1 |t:19|
Show InChI InChI=1S/C25H37N3O/c1-5-18-7-6-8-22(15-18)27(4)24(29)26-21-11-13-28(14-12-21)17-19-9-10-20-16-23(19)25(20,2)3/h6-9,15,20-21,23H,5,10-14,16-17H2,1-4H3,(H,26,29)/t20-,23-/m0/s1
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3.50E+3n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50225713
PNG
(1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en...)
Show SMILES CCN(C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1)C(=O)Nc1cccc(c1)C(F)(F)F |t:8|
Show InChI InChI=1S/C25H34F3N3O/c1-4-31(23(32)29-20-7-5-6-19(14-20)25(26,27)28)21-10-12-30(13-11-21)16-17-8-9-18-15-22(17)24(18,2)3/h5-8,14,18,21-22H,4,9-13,15-16H2,1-3H3,(H,29,32)/t18-,22-/m0/s1
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3.60E+3n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR3 receptor expressed in CHO membrane by ITAC-stimulated GTP gammaS assay


Bioorg Med Chem Lett 17: 6806-10 (2007)


Article DOI: 10.1016/j.bmcl.2007.10.029
BindingDB Entry DOI: 10.7270/Q24F1QGP
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218255
PNG
(CHEMBL290100)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(oc12)C(C)=O
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n/an/a 1.60n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)


BindingDB Entry DOI: 10.7270/Q2NP26MQ
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218257
PNG
(CHEMBL69874)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(oc12)C(=O)c1ccncc1
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n/an/a 2.40n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)


BindingDB Entry DOI: 10.7270/Q2NP26MQ
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218258
PNG
(CHEMBL70146)
Show SMILES COc1ccc(C(=O)Nc2ccncc2Cl)c2cc(oc12)C(C)=O
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n/an/a 6.30n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)


BindingDB Entry DOI: 10.7270/Q2NP26MQ
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50218245
PNG
(CHEMBL65799)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(oc12)C#N
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n/an/a 6.5n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)


BindingDB Entry DOI: 10.7270/Q2NP26MQ
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218245
PNG
(CHEMBL65799)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(oc12)C#N
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n/an/a 6.80n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)


BindingDB Entry DOI: 10.7270/Q2NP26MQ
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50114418
PNG
(8-Methoxy-2-trifluoromethyl-quinoline-5-carboxylic...)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2ccc(nc12)C(F)(F)F
Show InChI InChI=1S/C17H10Cl2F3N3O2/c1-27-12-4-2-9(8-3-5-13(17(20,21)22)24-14(8)12)16(26)25-15-10(18)6-23-7-11(15)19/h2-7H,1H3,(H,23,25,26)
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n/an/a 7n/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1621-3 (2002)


BindingDB Entry DOI: 10.7270/Q24J0HB2
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50218257
PNG
(CHEMBL69874)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(oc12)C(=O)c1ccncc1
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n/an/a 8.10n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)


BindingDB Entry DOI: 10.7270/Q2NP26MQ
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218246
PNG
(CHEMBL68323)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(oc12)C(C)O
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n/an/a 8.60n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)


BindingDB Entry DOI: 10.7270/Q2NP26MQ
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50160371
PNG
(7-Methoxy-6-oxazol-5-yl-3-(2-pyridin-4-yl-ethyl)-2...)
Show SMILES COc1cc2[nH]c(=S)n(CCc3ccncc3)c(=O)c2cc1-c1cnco1
Show InChI InChI=1S/C19H16N4O3S/c1-25-16-9-15-13(8-14(16)17-10-21-11-26-17)18(24)23(19(27)22-15)7-4-12-2-5-20-6-3-12/h2-3,5-6,8-11H,4,7H2,1H3,(H,22,27)
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n/an/a 13n/an/an/an/an/an/a



Celltech R and D

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against inosine-5'-monophosphate dehydrogenase


Bioorg Med Chem Lett 15: 751-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.015
BindingDB Entry DOI: 10.7270/Q2RN37CZ
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50160379
PNG
(7-Methoxy-3-methyl-6-oxazol-5-yl-2-thioxo-2,3-dihy...)
Show SMILES COc1cc2[nH]c(=S)n(C)c(=O)c2cc1-c1cnco1
Show InChI InChI=1S/C13H11N3O3S/c1-16-12(17)7-3-8(11-5-14-6-19-11)10(18-2)4-9(7)15-13(16)20/h3-6H,1-2H3,(H,15,20)
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n/an/a 17n/an/an/an/an/an/a



Celltech R and D

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against inosine-5'-monophosphate dehydrogenase


Bioorg Med Chem Lett 15: 751-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.015
BindingDB Entry DOI: 10.7270/Q2RN37CZ
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218249
PNG
(CHEMBL304051)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(CC(C)(C)C)oc12
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n/an/a 17n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)


BindingDB Entry DOI: 10.7270/Q2NP26MQ
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50218246
PNG
(CHEMBL68323)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(oc12)C(C)O
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n/an/a 19n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)


BindingDB Entry DOI: 10.7270/Q2NP26MQ
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 20n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)


BindingDB Entry DOI: 10.7270/Q2NP26MQ
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50160378
PNG
(3-(3-Imidazol-1-yl-propyl)-7-methoxy-6-oxazol-5-yl...)
Show SMILES COc1cc2[nH]c(=S)n(CCCn3ccnc3)c(=O)c2cc1-c1cnco1
Show InChI InChI=1S/C18H17N5O3S/c1-25-15-8-14-12(7-13(15)16-9-20-11-26-16)17(24)23(18(27)21-14)5-2-4-22-6-3-19-10-22/h3,6-11H,2,4-5H2,1H3,(H,21,27)
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n/an/a 22n/an/an/an/an/an/a



Celltech R and D

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against inosine-5'-monophosphate dehydrogenase


Bioorg Med Chem Lett 15: 751-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.015
BindingDB Entry DOI: 10.7270/Q2RN37CZ
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50218259
PNG
(CHEMBL67898)
Show SMILES CCc1cc2c(ccc(OC)c2o1)C(=O)Nc1c(Cl)cncc1Cl
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n/an/a 23n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)


BindingDB Entry DOI: 10.7270/Q2NP26MQ
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218259
PNG
(CHEMBL67898)
Show SMILES CCc1cc2c(ccc(OC)c2o1)C(=O)Nc1c(Cl)cncc1Cl
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n/an/a 27n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)


BindingDB Entry DOI: 10.7270/Q2NP26MQ
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50160375
PNG
(7-Methoxy-6-oxazol-5-yl-2-thioxo-2,3-dihydro-1H-qu...)
Show SMILES COc1cc2[nH]c(=S)[nH]c(=O)c2cc1-c1cnco1
Show InChI InChI=1S/C12H9N3O3S/c1-17-9-3-8-6(11(16)15-12(19)14-8)2-7(9)10-4-13-5-18-10/h2-5H,1H3,(H2,14,15,16,19)
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n/an/a 30n/an/an/an/an/an/a



Celltech R and D

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against inosine-5'-monophosphate dehydrogenase


Bioorg Med Chem Lett 15: 751-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.015
BindingDB Entry DOI: 10.7270/Q2RN37CZ
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50218258
PNG
(CHEMBL70146)
Show SMILES COc1ccc(C(=O)Nc2ccncc2Cl)c2cc(oc12)C(C)=O
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n/an/a 32n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)


BindingDB Entry DOI: 10.7270/Q2NP26MQ
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50219830
PNG
(CHEMBL42387)
Show SMILES COc1ccc(C(=O)Nc2c(F)cncc2F)c2ccc(nc12)C(F)(F)F
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n/an/a 35n/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1621-3 (2002)


BindingDB Entry DOI: 10.7270/Q24J0HB2
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50174783
PNG
(1-tert-butyl 5-methyl (3S,5R)-7'-methoxy-3'-methyl...)
Show SMILES COC(=O)[C@H]1C[C@]2(CN1C(=O)OC(C)(C)C)Nc1cc(OC)c(cc1C(=O)N2C)-c1cnco1
Show InChI InChI=1S/C23H28N4O7/c1-22(2,3)34-21(30)27-11-23(9-16(27)20(29)32-6)25-15-8-17(31-5)14(18-10-24-12-33-18)7-13(15)19(28)26(23)4/h7-8,10,12,16,25H,9,11H2,1-6H3/t16-,23+/m1/s1
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n/an/a 35n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50219830
PNG
(CHEMBL42387)
Show SMILES COc1ccc(C(=O)Nc2c(F)cncc2F)c2ccc(nc12)C(F)(F)F
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n/an/a 38n/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL




Bioorg Med Chem Lett 12: 1621-3 (2002)


BindingDB Entry DOI: 10.7270/Q24J0HB2
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)
BDBM50218255
PNG
(CHEMBL290100)
Show SMILES COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(oc12)C(C)=O
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n/an/a 43n/an/an/an/an/an/a



Celltech-Chiroscience Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2137-40 (2000)


BindingDB Entry DOI: 10.7270/Q2NP26MQ
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50174782
PNG
(CHEMBL198729 | N,N-diethyl-7'-methoxy-3'-methyl-6'...)
Show SMILES CCN(CC)C(=O)N1CCC2(C1)Nc1cc(OC)c(cc1C(=O)N2C)-c1cnco1
Show InChI InChI=1S/C21H27N5O4/c1-5-25(6-2)20(28)26-8-7-21(12-26)23-16-10-17(29-4)15(18-11-22-13-30-18)9-14(16)19(27)24(21)3/h9-11,13,23H,5-8,12H2,1-4H3
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n/an/a 45n/an/an/an/an/an/a



UCB Celltech

Curated by ChEMBL


Assay Description
Inhibitory activity against IMPDH II


Bioorg Med Chem Lett 15: 5335-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.108
BindingDB Entry DOI: 10.7270/Q2CZ36P8
More data for this
Ligand-Target Pair
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