Found 13 hits Enz. Inhib. hit(s) with all data for assayid = 4 entry = 50021780 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
C-X-C chemokine receptor type 3
(Mus musculus) | BDBM50227864
(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) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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) | BDBM50227867
(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) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 38 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 57 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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) | BDBM50227862
(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) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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) | BDBM50227869
(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) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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) | BDBM50198394
((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+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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) | BDBM50227871
(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) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 650 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 950 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
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