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Compile Data Set for Download or QSAR

Found 692 hits with Last Name = 'meier' and Initial = 'd'   
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))
BDBM50227864
PNG
(1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(C)Oc1cc(F)cc(NC(=O)NC2CCN(CC3=CC4CCCC(C3)N4C(C)=O)CC2)c1 |w:25.25,21.20,t:19,TLB:28:27:19.26.20:22.24.23|
Show InChI InChI=1S/C26H37FN4O3/c1-17(2)34-25-14-20(27)13-22(15-25)29-26(33)28-21-7-9-30(10-8-21)16-19-11-23-5-4-6-24(12-19)31(23)18(3)32/h11,13-15,17,21,23-24H,4-10,12,16H2,1-3H3,(H2,28,29,33)
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3n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50227864
PNG
(1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(C)Oc1cc(F)cc(NC(=O)NC2CCN(CC3=CC4CCCC(C3)N4C(C)=O)CC2)c1 |w:25.25,21.20,t:19,TLB:28:27:19.26.20:22.24.23|
Show InChI InChI=1S/C26H37FN4O3/c1-17(2)34-25-14-20(27)13-22(15-25)29-26(33)28-21-7-9-30(10-8-21)16-19-11-23-5-4-6-24(12-19)31(23)18(3)32/h11,13-15,17,21,23-24H,4-10,12,16H2,1-3H3,(H2,28,29,33)
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6n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50227866
PNG
(1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15|
Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)
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6n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227866
PNG
(1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15|
Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)
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7n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227863
PNG
(1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.36,8.9,t:10,TLB:1:3:10.33.9:7.5.6|
Show InChI InChI=1S/C24H30F4N4O2/c1-15(33)32-21-3-2-4-22(32)10-16(9-21)14-31-7-5-19(6-8-31)29-23(34)30-20-12-17(24(26,27)28)11-18(25)13-20/h9,11-13,19,21-22H,2-8,10,14H2,1H3,(H2,29,30,34)
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9n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227861
PNG
(1-(3-fluoro-5-(trifluoromethyl)phenyl)-3-(1-((9-pi...)
Show SMILES CC(C)(C)C(=O)N1C2CCCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:7.39,11.12,t:13,TLB:4:6:13.36.12:10.8.9|
Show InChI InChI=1S/C27H36F4N4O2/c1-26(2,3)24(36)35-22-5-4-6-23(35)12-17(11-22)16-34-9-7-20(8-10-34)32-25(37)33-21-14-18(27(29,30)31)13-19(28)15-21/h11,13-15,20,22-23H,4-10,12,16H2,1-3H3,(H2,32,33,37)
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10n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227867
PNG
(1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(C)Oc1cccc(NC(=O)NC2CCN(CC3=CC4CCCC(C3)N4C(C)=O)CC2)c1 |w:24.24,20.19,t:18,TLB:27:26:18.25.19:21.23.22|
Show InChI InChI=1S/C26H38N4O3/c1-18(2)33-25-9-4-6-22(16-25)28-26(32)27-21-10-12-29(13-11-21)17-20-14-23-7-5-8-24(15-20)30(23)19(3)31/h4,6,9,14,16,18,21,23-24H,5,7-8,10-13,15,17H2,1-3H3,(H2,27,28,32)
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11n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227865
PNG
(1-(3-fluoro-5-(trifluoromethyl)phenyl)-3-(1-((8-pi...)
Show SMILES CC(C)(C)C(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:7.38,10.11,t:12|
Show InChI InChI=1S/C26H34F4N4O2/c1-25(2,3)23(35)34-21-4-5-22(34)11-16(10-21)15-33-8-6-19(7-9-33)31-24(36)32-20-13-17(26(28,29)30)12-18(27)14-20/h10,12-14,19,21-22H,4-9,11,15H2,1-3H3,(H2,31,32,36)
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18n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227862
PNG
(1-(1-((8-(cyclopropanecarbonyl)-8-aza-bicyclo[3.2....)
Show SMILES Fc1cc(NC(=O)NC2CCN(CC3=CC4CCC(C3)N4C(=O)C3CC3)CC2)cc(c1)C(F)(F)F |w:18.18,15.14,t:13|
Show InChI InChI=1S/C25H30F4N4O2/c26-18-11-17(25(27,28)29)12-20(13-18)31-24(35)30-19-5-7-32(8-6-19)14-15-9-21-3-4-22(10-15)33(21)23(34)16-1-2-16/h9,11-13,16,19,21-22H,1-8,10,14H2,(H2,30,31,35)
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20n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198392
PNG
(1-(3,5-bis(trifluoromethyl)phenyl)-3-(1-(((1R,5S)-...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)=CC2 |c:34|
Show InChI InChI=1S/C24H29F6N3O/c1-22(2)15-4-3-14(20(22)12-15)13-33-7-5-18(6-8-33)31-21(34)32-19-10-16(23(25,26)27)9-17(11-19)24(28,29)30/h3,9-11,15,18,20H,4-8,12-13H2,1-2H3,(H2,31,32,34)/t15-,20-/m0/s1
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26n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227869
PNG
(1-[1-(8-acetyl-8-aza-bicyclo[3.2.1]oct-2-en-3-ylme...)
Show SMILES CC(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.35,7.8,t:9|
Show InChI InChI=1S/C23H28F4N4O2/c1-14(32)31-20-2-3-21(31)9-15(8-20)13-30-6-4-18(5-7-30)28-22(33)29-19-11-16(23(25,26)27)10-17(24)12-19/h8,10-12,18,20-21H,2-7,9,13H2,1H3,(H2,28,29,33)
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27n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227873
PNG
(1-(3-fluoro-5-(trifluoromethyl)phenyl)-3-(1-((8-is...)
Show SMILES CC(C)C(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:6.37,9.10,t:11|
Show InChI InChI=1S/C25H32F4N4O2/c1-15(2)23(34)33-21-3-4-22(33)10-16(9-21)14-32-7-5-19(6-8-32)30-24(35)31-20-12-17(25(27,28)29)11-18(26)13-20/h9,11-13,15,19,21-22H,3-8,10,14H2,1-2H3,(H2,30,31,35)
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28n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50227867
PNG
(1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(C)Oc1cccc(NC(=O)NC2CCN(CC3=CC4CCCC(C3)N4C(C)=O)CC2)c1 |w:24.24,20.19,t:18,TLB:27:26:18.25.19:21.23.22|
Show InChI InChI=1S/C26H38N4O3/c1-18(2)33-25-9-4-6-22(16-25)28-26(32)27-21-10-12-29(13-11-21)17-20-14-23-7-5-8-24(15-20)30(23)19(3)31/h4,6,9,14,16,18,21,23-24H,5,7-8,10-13,15,17H2,1-3H3,(H2,27,28,32)
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33n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50227863
PNG
(1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.36,8.9,t:10,TLB:1:3:10.33.9:7.5.6|
Show InChI InChI=1S/C24H30F4N4O2/c1-15(33)32-21-3-2-4-22(32)10-16(9-21)14-31-7-5-19(6-8-31)29-23(34)30-20-12-17(24(26,27)28)11-18(25)13-20/h9,11-13,19,21-22H,2-8,10,14H2,1H3,(H2,29,30,34)
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38n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50227861
PNG
(1-(3-fluoro-5-(trifluoromethyl)phenyl)-3-(1-((9-pi...)
Show SMILES CC(C)(C)C(=O)N1C2CCCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:7.39,11.12,t:13,TLB:4:6:13.36.12:10.8.9|
Show InChI InChI=1S/C27H36F4N4O2/c1-26(2,3)24(36)35-22-5-4-6-23(35)12-17(11-22)16-34-9-7-20(8-10-34)32-25(37)33-21-14-18(27(29,30)31)13-19(28)15-21/h11,13-15,20,22-23H,4-10,12,16H2,1-3H3,(H2,32,33,37)
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57n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227868
PNG
(1-(3,5-bis(trifluoromethyl)phenyl)-3-(1-((1-pivalo...)
Show SMILES CC(C)(C)C(=O)N1CCC(CN2CCC(CC2)NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)CC1
Show InChI InChI=1S/C25H34F6N4O2/c1-23(2,3)21(36)35-10-4-16(5-11-35)15-34-8-6-19(7-9-34)32-22(37)33-20-13-17(24(26,27)28)12-18(14-20)25(29,30)31/h12-14,16,19H,4-11,15H2,1-3H3,(H2,32,33,37)
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60n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50234334
PNG
(BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIA...)
Show SMILES O=C(OCc1ccccc1)c1cn2c(cc(=O)n(Cc3ccccc3)c2=O)s1
Show InChI InChI=1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2
PDB
MMDB

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64n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length MMP13 by steady state kinetic assay


J Biol Chem 282: 27781-91 (2007)


Article DOI: 10.1074/jbc.M703286200
BindingDB Entry DOI: 10.7270/Q2Z89C58
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50227862
PNG
(1-(1-((8-(cyclopropanecarbonyl)-8-aza-bicyclo[3.2....)
Show SMILES Fc1cc(NC(=O)NC2CCN(CC3=CC4CCC(C3)N4C(=O)C3CC3)CC2)cc(c1)C(F)(F)F |w:18.18,15.14,t:13|
Show InChI InChI=1S/C25H30F4N4O2/c26-18-11-17(25(27,28)29)12-20(13-18)31-24(35)30-19-5-7-32(8-6-19)14-15-9-21-3-4-22(10-15)33(21)23(34)16-1-2-16/h9,11-13,16,19,21-22H,1-8,10,14H2,(H2,30,31,35)
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80n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50227865
PNG
(1-(3-fluoro-5-(trifluoromethyl)phenyl)-3-(1-((8-pi...)
Show SMILES CC(C)(C)C(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:7.38,10.11,t:12|
Show InChI InChI=1S/C26H34F4N4O2/c1-25(2,3)23(35)34-21-4-5-22(34)11-16(10-21)15-33-8-6-19(7-9-33)31-24(36)32-20-13-17(26(28,29)30)12-18(27)14-20/h10,12-14,19,21-22H,4-9,11,15H2,1-3H3,(H2,31,32,36)
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100n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50198394
PNG
((E)-1-(1-(cyclooctenylmethyl)piperidin-4-yl)-3-(na...)
Show SMILES O=C(NC1CCN(C\C2=C\CCCCCC2)CC1)Nc1ccc2ccccc2c1 |t:8|
Show InChI InChI=1S/C25H33N3O/c29-25(27-24-13-12-21-10-6-7-11-22(21)18-24)26-23-14-16-28(17-15-23)19-20-8-4-2-1-3-5-9-20/h6-8,10-13,18,23H,1-5,9,14-17,19H2,(H2,26,27,29)/b20-8+
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110n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227871
PNG
(1-(1-((8-acetyl-8-aza-bicyclo[3.2.1]octan-3-yl)met...)
Show SMILES CC(=O)N1C2CCC1CC(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:9.10,7.8,4.35,TLB:1:3:9.8.32:5.6,TEB:10:9:5.6:3|
Show InChI InChI=1S/C23H30F4N4O2/c1-14(32)31-20-2-3-21(31)9-15(8-20)13-30-6-4-18(5-7-30)28-22(33)29-19-11-16(23(25,26)27)10-17(24)12-19/h10-12,15,18,20-21H,2-9,13H2,1H3,(H2,28,29,33)
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120n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50227869
PNG
(1-[1-(8-acetyl-8-aza-bicyclo[3.2.1]oct-2-en-3-ylme...)
Show SMILES CC(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.35,7.8,t:9|
Show InChI InChI=1S/C23H28F4N4O2/c1-14(32)31-20-2-3-21(31)9-15(8-20)13-30-6-4-18(5-7-30)28-22(33)29-19-11-16(23(25,26)27)10-17(24)12-19/h8,10-12,18,20-21H,2-7,9,13H2,1H3,(H2,28,29,33)
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120n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50227873
PNG
(1-(3-fluoro-5-(trifluoromethyl)phenyl)-3-(1-((8-is...)
Show SMILES CC(C)C(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:6.37,9.10,t:11|
Show InChI InChI=1S/C25H32F4N4O2/c1-15(2)23(34)33-21-3-4-22(33)10-16(9-21)14-32-7-5-19(6-8-32)30-24(35)31-20-12-17(25(27,28)29)11-18(26)13-20/h9,11-13,15,19,21-22H,3-8,10,14H2,1-2H3,(H2,30,31,35)
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180n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227875
PNG
(1-(3,5-bis(trifluoromethyl)phenyl)-3-(1-((1-acetyl...)
Show SMILES CC(=O)N1CCC(CN2CCC(CC2)NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)CC1
Show InChI InChI=1S/C22H28F6N4O2/c1-14(33)32-8-2-15(3-9-32)13-31-6-4-18(5-7-31)29-20(34)30-19-11-16(21(23,24)25)10-17(12-19)22(26,27)28/h10-12,15,18H,2-9,13H2,1H3,(H2,29,30,34)
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180n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227874
PNG
(3-{4-[3-(3-fluoro-5-trifluoromethyl-phenyl)-ureido...)
Show SMILES CCOC(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:6.37,9.10,t:11|
Show InChI InChI=1S/C24H30F4N4O3/c1-2-35-23(34)32-20-3-4-21(32)10-15(9-20)14-31-7-5-18(6-8-31)29-22(33)30-19-12-16(24(26,27)28)11-17(25)13-19/h9,11-13,18,20-21H,2-8,10,14H2,1H3,(H2,29,30,33)
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190n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50227866
PNG
(1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15|
Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)
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230n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Inhibition of muscarinic M1 receptor


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50227866
PNG
(1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15|
Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)
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280n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Inhibition of muscarinic M2 receptor


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227870
PNG
(1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1CCC(CC1)NC(=O)Nc1cccc(c1)C(C)=O)C2 |t:10,TLB:1:3:10.31.9:7.5.6|
Show InChI InChI=1S/C25H34N4O3/c1-17(30)20-5-3-6-22(15-20)27-25(32)26-21-9-11-28(12-10-21)16-19-13-23-7-4-8-24(14-19)29(23)18(2)31/h3,5-6,13,15,21,23-24H,4,7-12,14,16H2,1-2H3,(H2,26,27,32)
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280n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50227866
PNG
(1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15|
Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)
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280n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Inhibition of 5HT1A receptor


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50198394
PNG
((E)-1-(1-(cyclooctenylmethyl)piperidin-4-yl)-3-(na...)
Show SMILES O=C(NC1CCN(C\C2=C\CCCCCC2)CC1)Nc1ccc2ccccc2c1 |t:8|
Show InChI InChI=1S/C25H33N3O/c29-25(27-24-13-12-21-10-6-7-11-22(21)18-24)26-23-14-16-28(17-15-23)19-20-8-4-2-1-3-5-9-20/h6-8,10-13,18,23H,1-5,9,14-17,19H2,(H2,26,27,29)/b20-8+
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400n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50198392
PNG
(1-(3,5-bis(trifluoromethyl)phenyl)-3-(1-(((1R,5S)-...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)=CC2 |c:34|
Show InChI InChI=1S/C24H29F6N3O/c1-22(2)15-4-3-14(20(22)12-15)13-33-7-5-18(6-8-33)31-21(34)32-19-10-16(23(25,26)27)9-17(11-19)24(28,29)30/h3,9-11,15,18,20H,4-8,12-13H2,1-2H3,(H2,31,32,34)/t15-,20-/m0/s1
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400n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50198394
PNG
((E)-1-(1-(cyclooctenylmethyl)piperidin-4-yl)-3-(na...)
Show SMILES O=C(NC1CCN(C\C2=C\CCCCCC2)CC1)Nc1ccc2ccccc2c1 |t:8|
Show InChI InChI=1S/C25H33N3O/c29-25(27-24-13-12-21-10-6-7-11-22(21)18-24)26-23-14-16-28(17-15-23)19-20-8-4-2-1-3-5-9-20/h6-8,10-13,18,23H,1-5,9,14-17,19H2,(H2,26,27,29)/b20-8+
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600n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50227871
PNG
(1-(1-((8-acetyl-8-aza-bicyclo[3.2.1]octan-3-yl)met...)
Show SMILES CC(=O)N1C2CCC1CC(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:9.10,7.8,4.35,TLB:1:3:9.8.32:5.6,TEB:10:9:5.6:3|
Show InChI InChI=1S/C23H30F4N4O2/c1-14(32)31-20-2-3-21(31)9-15(8-20)13-30-6-4-18(5-7-30)28-22(33)29-19-11-16(23(25,26)27)10-17(24)12-19/h10-12,15,18,20-21H,2-9,13H2,1H3,(H2,28,29,33)
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650n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50227874
PNG
(3-{4-[3-(3-fluoro-5-trifluoromethyl-phenyl)-ureido...)
Show SMILES CCOC(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:6.37,9.10,t:11|
Show InChI InChI=1S/C24H30F4N4O3/c1-2-35-23(34)32-20-3-4-21(32)10-15(9-20)14-31-7-5-18(6-8-31)29-22(33)30-19-12-16(24(26,27)28)11-17(25)13-19/h9,11-13,18,20-21H,2-8,10,14H2,1H3,(H2,29,30,33)
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950n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227872
PNG
(1-(3,5-bis-trifluoromethyl-phenyl)-3-{1-[2-(1,1-di...)
Show SMILES FC(F)(F)c1cc(NC(=O)NC2CCN(CCC3CCS(=O)(=O)C3)CC2)cc(c1)C(F)(F)F |w:17.16|
Show InChI InChI=1S/C20H25F6N3O3S/c21-19(22,23)14-9-15(20(24,25)26)11-17(10-14)28-18(30)27-16-2-6-29(7-3-16)5-1-13-4-8-33(31,32)12-13/h9-11,13,16H,1-8,12H2,(H2,27,28,30)
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1.10E+3n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50227866
PNG
(1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15|
Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)
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1.20E+3n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Inhibition of muscarinic M3 receptor


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50227866
PNG
(1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15|
Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)
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3.00E+3n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Inhibition of 5HT5A receptor


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50198392
PNG
(1-(3,5-bis(trifluoromethyl)phenyl)-3-(1-(((1R,5S)-...)
Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)=CC2 |c:34|
Show InChI InChI=1S/C24H29F6N3O/c1-22(2)15-4-3-14(20(22)12-15)13-33-7-5-18(6-8-33)31-21(34)32-19-10-16(23(25,26)27)9-17(11-19)24(28,29)30/h3,9-11,15,18,20H,4-8,12-13H2,1-2H3,(H2,31,32,34)/t15-,20-/m0/s1
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5.00E+3n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50227866
PNG
(1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...)
Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15|
Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)
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1.50E+4n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
Alpha-glucosidase A (α-Gal A)


(Homo sapiens (Human))
BDBM18351
PNG
((2R,3R,4R,5S)-2-(Hydroxymethyl)piperidine-3,4,5-tr...)
Show SMILES OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
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1.80E+4n/an/an/an/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Compound tested for inhibition of alpha-galactosidase from Aspergillus niger


Bioorg Med Chem Lett 14: 73-5 (2003)


BindingDB Entry DOI: 10.7270/Q2JM2925
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-glucosidase A (α-Gal A)


(Homo sapiens (Human))
BDBM50137351
PNG
(2-(R)-Amino-3-(3,4,5,6-tetrahydroxy-tetrahydro-pyr...)
Show SMILES C[C@@H](OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O)[C@H](N)C(O)=O
Show InChI InChI=1S/C10H19NO8/c1-3(5(11)9(15)16)18-2-4-6(12)7(13)8(14)10(17)19-4/h3-8,10,12-14,17H,2,11H2,1H3,(H,15,16)/t3-,4?,5+,6?,7?,8?,10?/m1/s1
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3.00E+5n/an/an/an/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Compound tested for inhibition of alpha-galactosidase from Aspergillus niger


Bioorg Med Chem Lett 14: 73-5 (2003)


BindingDB Entry DOI: 10.7270/Q2JM2925
More data for this
Ligand-Target Pair
Alpha-glucosidase A (α-Gal A)


(Homo sapiens (Human))
BDBM50137350
PNG
(2-Amino-3-(3,4,5,6-tetrahydroxy-tetrahydro-pyran-2...)
Show SMILES N[C@@H](COC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O)C(O)=O
Show InChI InChI=1S/C9H17NO8/c10-3(8(14)15)1-17-2-4-5(11)6(12)7(13)9(16)18-4/h3-7,9,11-13,16H,1-2,10H2,(H,14,15)/t3-,4?,5?,6?,7?,9?/m0/s1
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4.00E+5n/an/an/an/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Compound tested for inhibition of alpha-galactosidase from Aspergillus niger


Bioorg Med Chem Lett 14: 73-5 (2003)


BindingDB Entry DOI: 10.7270/Q2JM2925
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50075531
PNG
(5-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-[1,3,4]oxad...)
Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1nnc(NC#N)o1
Show InChI InChI=1S/C17H22N4O2/c1-16(2,3)11-7-10(8-12(13(11)22)17(4,5)6)14-20-21-15(23-14)19-9-18/h7-8,22H,1-6H3,(H,19,21)
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n/an/a 0n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
IC50 value against ovine Prostaglandin G/H synthase 1


J Med Chem 42: 1161-9 (1999)


Article DOI: 10.1021/jm980570y
BindingDB Entry DOI: 10.7270/Q2154G6N
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50265079
PNG
((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1
Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
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n/an/a 0.670n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13 catalytic domain


J Biol Chem 282: 27781-91 (2007)


Article DOI: 10.1074/jbc.M703286200
BindingDB Entry DOI: 10.7270/Q2Z89C58
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MMP1


J Biol Chem 282: 27781-91 (2007)


Article DOI: 10.1074/jbc.M703286200
BindingDB Entry DOI: 10.7270/Q2Z89C58
More data for this
Ligand-Target Pair
Matrix metalloproteinase 17


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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n/an/a 3.40n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MMP17 catalytic domain


J Biol Chem 282: 27781-91 (2007)


Article DOI: 10.1074/jbc.M703286200
BindingDB Entry DOI: 10.7270/Q2Z89C58
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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n/an/a 4.70n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MMP14 catalytic domain


J Biol Chem 282: 27781-91 (2007)


Article DOI: 10.1074/jbc.M703286200
BindingDB Entry DOI: 10.7270/Q2Z89C58
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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n/an/a 5.10n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MMP12 catalytic domain


J Biol Chem 282: 27781-91 (2007)


Article DOI: 10.1074/jbc.M703286200
BindingDB Entry DOI: 10.7270/Q2Z89C58
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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n/an/a 5.20n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13 catalytic domain


J Biol Chem 282: 27781-91 (2007)


Article DOI: 10.1074/jbc.M703286200
BindingDB Entry DOI: 10.7270/Q2Z89C58
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel alpha-1C subunit


(Oryctolagus cuniculus)
BDBM50317833
PNG
(3-methyl 5-(3-phenylbutyl)2,6-dimethyl-4-(3-nitrop...)
Show SMILES COC(=O)C1C(C(C(=O)OCCC(C)c2ccccc2)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O |c:23,t:20|
Show InChI InChI=1S/C26H28N2O6/c1-16(19-9-6-5-7-10-19)13-14-34-26(30)23-18(3)27-17(2)22(25(29)33-4)24(23)20-11-8-12-21(15-20)28(31)32/h5-12,15-16,22,24H,13-14H2,1-4H3
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n/an/a 6n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 ass...


Bioorg Med Chem 18: 3147-58 (2010)


Article DOI: 10.1016/j.bmc.2010.03.038
BindingDB Entry DOI: 10.7270/Q2F47P90
More data for this
Ligand-Target Pair
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