Found 1664 hits with Last Name = 'auld' and Initial = 'ds' 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 |
|---|
Vasopressin V1b receptor
(Homo sapiens (Human)) | BDBM50299343
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r| Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1 | UniProtKB/SwissProt
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| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
MSD
Curated by ChEMBL
| Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by whole cell binding assay |
Bioorg Med Chem Lett 21: 1871-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4 |
More data for this
Ligand-Target Pair | |
Vasopressin V1b receptor
(RAT) | BDBM50299343
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r| Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1 | UniProtKB/SwissProt
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
MSD
Curated by ChEMBL
| Assay Description
Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in CHO cells by whole cell binding assay |
Bioorg Med Chem Lett 21: 1871-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184539
((2S)-2-(6-butyl-2-(4-(4-(trifluoromethyl)phenyl)-1...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C29H39F3N6O2/c1-5-7-9-23-17-26(36-24(16-20(3)4)27(39)33-14-8-15-40-6-2)37-28(35-23)38-18-25(34-19-38)21-10-12-22(13-11-21)29(30,31)32/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,33,39)(H,35,36,37)/t24-/m0/s1 | PDB
Reactome pathway
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| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184530
((2S)-2-(6-butyl-2-(4-(4-(trifluoromethoxy)phenyl)-...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C29H39F3N6O3/c1-5-7-9-22-17-26(36-24(16-20(3)4)27(39)33-14-8-15-40-6-2)37-28(35-22)38-18-25(34-19-38)21-10-12-23(13-11-21)41-29(30,31)32/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,33,39)(H,35,36,37)/t24-/m0/s1 | PDB
Reactome pathway
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| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50299343
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r| Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1 | PDB
Reactome pathway
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| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
MSD
Curated by ChEMBL
| Assay Description
Displacement of [3H]oxytocin from human oxytocin receptor |
Bioorg Med Chem Lett 21: 1871-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4 |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50299343
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r| Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1 | PDB
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| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
MSD
Curated by ChEMBL
| Assay Description
Displacement of [3H]AVP from human vasopressin V1a receptor at 5 uM |
Bioorg Med Chem Lett 21: 1871-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184531
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-propyl-2-(4-...)Show SMILES CCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C28H37F3N6O3/c1-5-8-21-16-25(35-23(15-19(3)4)26(38)32-13-7-14-39-6-2)36-27(34-21)37-17-24(33-18-37)20-9-11-22(12-10-20)40-28(29,30)31/h9-12,16-19,23H,5-8,13-15H2,1-4H3,(H,32,38)(H,34,35,36)/t23-/m0/s1 | PDB
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| 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184518
((2S)-2-(6-butyl-2-(4-(4-chlorophenyl)-1H-imidazol-...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C28H39ClN6O2/c1-5-7-9-23-17-26(33-24(16-20(3)4)27(36)30-14-8-15-37-6-2)34-28(32-23)35-18-25(31-19-35)21-10-12-22(29)13-11-21/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,30,36)(H,32,33,34)/t24-/m0/s1 | PDB
Reactome pathway
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| 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184527
((2S)-2-(6-butyl-2-(4-(4-hydroxyphenyl)-1H-imidazol...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(O)cc1 Show InChI InChI=1S/C28H40N6O3/c1-5-7-9-22-17-26(32-24(16-20(3)4)27(36)29-14-8-15-37-6-2)33-28(31-22)34-18-25(30-19-34)21-10-12-23(35)13-11-21/h10-13,17-20,24,35H,5-9,14-16H2,1-4H3,(H,29,36)(H,31,32,33)/t24-/m0/s1 | PDB
Reactome pathway
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| 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
(Homo sapiens (Human)) | BDBM100152
(7-methoxy-1-methyl-9H-beta-carboline;hydrochloride...)Show InChI InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 | PDB
MMDB
Reactome pathway
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| PDB
Article
PubMed
| 33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Kansas Specialized Chemistry Center
Curated by ChEMBL
| Assay Description
Competitive inhibition of GST-tagged DYRK1A (unknown origin) expressed in Escherichia coli BL21(DE3) by Lineweaver-Burk plot analysis in presence of ... |
Bioorg Med Chem Lett 23: 3654-61 (2013)
Article DOI: 10.1016/j.bmcl.2013.02.096
BindingDB Entry DOI: 10.7270/Q2M90B2B |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184540
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-propyl-2-(4-...)Show SMILES CCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1cccc(OC(F)(F)F)c1 Show InChI InChI=1S/C28H37F3N6O3/c1-5-9-21-16-25(35-23(14-19(3)4)26(38)32-12-8-13-39-6-2)36-27(34-21)37-17-24(33-18-37)20-10-7-11-22(15-20)40-28(29,30)31/h7,10-11,15-19,23H,5-6,8-9,12-14H2,1-4H3,(H,32,38)(H,34,35,36)/t23-/m0/s1 | PDB
Reactome pathway
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| Article
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| 35 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184536
((2S)-2-(6-butyl-2-(4-(4-fluorophenyl)-1H-imidazol-...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(F)cc1 Show InChI InChI=1S/C28H39FN6O2/c1-5-7-9-23-17-26(33-24(16-20(3)4)27(36)30-14-8-15-37-6-2)34-28(32-23)35-18-25(31-19-35)21-10-12-22(29)13-11-21/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,30,36)(H,32,33,34)/t24-/m0/s1 | PDB
Reactome pathway
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PC sid
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| Article
PubMed
| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184535
((2S)-2-(6-butyl-2-(4-p-tolyl-1H-imidazol-1-yl)pyri...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(C)cc1 Show InChI InChI=1S/C29H42N6O2/c1-6-8-10-24-18-27(33-25(17-21(3)4)28(36)30-15-9-16-37-7-2)34-29(32-24)35-19-26(31-20-35)23-13-11-22(5)12-14-23/h11-14,18-21,25H,6-10,15-17H2,1-5H3,(H,30,36)(H,32,33,34)/t25-/m0/s1 | PDB
Reactome pathway
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PubMed
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184521
((2S)-2-(6-butyl-2-(4-(4-methoxyphenyl)-1H-imidazol...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(OC)cc1 Show InChI InChI=1S/C29H42N6O3/c1-6-8-10-23-18-27(33-25(17-21(3)4)28(36)30-15-9-16-38-7-2)34-29(32-23)35-19-26(31-20-35)22-11-13-24(37-5)14-12-22/h11-14,18-21,25H,6-10,15-17H2,1-5H3,(H,30,36)(H,32,33,34)/t25-/m0/s1 | PDB
Reactome pathway
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PubMed
| 42 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184523
((2S)-2-(6-butyl-2-(4-(4-cyanophenyl)-1H-imidazol-1...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(cc1)C#N Show InChI InChI=1S/C29H39N7O2/c1-5-7-9-24-17-27(34-25(16-21(3)4)28(37)31-14-8-15-38-6-2)35-29(33-24)36-19-26(32-20-36)23-12-10-22(18-30)11-13-23/h10-13,17,19-21,25H,5-9,14-16H2,1-4H3,(H,31,37)(H,33,34,35)/t25-/m0/s1 | PDB
Reactome pathway
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PC sid
UniChem
Similars
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PubMed
| 43 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184517
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-methyl-2-(4-...)Show SMILES CCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(C)nc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C26H33F3N6O3/c1-5-37-12-6-11-30-24(36)21(13-17(2)3)33-23-14-18(4)32-25(34-23)35-15-22(31-16-35)19-7-9-20(10-8-19)38-26(27,28)29/h7-10,14-17,21H,5-6,11-13H2,1-4H3,(H,30,36)(H,32,33,34)/t21-/m0/s1 | PDB
Reactome pathway
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UniChem
Similars
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PubMed
| 44 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184537
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-propyl-2-(4-...)Show SMILES CCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccccc1OC(F)(F)F Show InChI InChI=1S/C28H37F3N6O3/c1-5-10-20-16-25(35-22(15-19(3)4)26(38)32-13-9-14-39-6-2)36-27(34-20)37-17-23(33-18-37)21-11-7-8-12-24(21)40-28(29,30)31/h7-8,11-12,16-19,22H,5-6,9-10,13-15H2,1-4H3,(H,32,38)(H,34,35,36)/t22-/m0/s1 | PDB
Reactome pathway
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| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
ATP-dependent 6-phosphofructokinase
(Trypanosoma brucei) | BDBM50446088
(CHEMBL3108870)Show SMILES Fc1ccc(CC(=O)Nc2ccc(cc2)S(=O)(=O)Nc2nncs2)cc1Cl Show InChI InChI=1S/C16H12ClFN4O3S2/c17-13-7-10(1-6-14(13)18)8-15(23)20-11-2-4-12(5-3-11)27(24,25)22-16-21-19-9-26-16/h1-7,9H,8H2,(H,20,23)(H,21,22) | PDB
MMDB
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PubMed
| 52 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Center for Advancing Translational Sciences
Curated by ChEMBL
| Assay Description
Competitive inhibition Trypanosoma brucei PFK using fructose-6-phosphate as substrate by Line-weaver Burk plot analysis |
ACS Med Chem Lett 5: 12-7 (2014)
Article DOI: 10.1021/ml400259d
BindingDB Entry DOI: 10.7270/Q2X34ZX7 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184516
((2S)-N-(3-ethoxypropyl)-2-(6-ethyl-2-(4-(4-(triflu...)Show SMILES CCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(CC)nc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C27H35F3N6O3/c1-5-20-15-24(34-22(14-18(3)4)25(37)31-12-7-13-38-6-2)35-26(33-20)36-16-23(32-17-36)19-8-10-21(11-9-19)39-27(28,29)30/h8-11,15-18,22H,5-7,12-14H2,1-4H3,(H,31,37)(H,33,34,35)/t22-/m0/s1 | PDB
Reactome pathway
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PubMed
| 57 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184524
((2S)-2-(2-(1H-imidazol-1-yl)-6-(octylthio)pyrimidi...)Show SMILES CCCCCCCCSc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1ccnc1 Show InChI InChI=1S/C26H44N6O2S/c1-5-7-8-9-10-11-17-35-24-19-23(30-26(31-24)32-15-14-27-20-32)29-22(18-21(3)4)25(33)28-13-12-16-34-6-2/h14-15,19-22H,5-13,16-18H2,1-4H3,(H,28,33)(H,29,30,31)/t22-/m0/s1 | PDB
Reactome pathway
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| 60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184532
((2S)-2-(6-butyl-2-(4-tert-butyl-1H-imidazol-1-yl)p...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)C(C)(C)C Show InChI InChI=1S/C26H44N6O2/c1-8-10-12-20-16-23(31-25(29-20)32-17-22(28-18-32)26(5,6)7)30-21(15-19(3)4)24(33)27-13-11-14-34-9-2/h16-19,21H,8-15H2,1-7H3,(H,27,33)(H,29,30,31)/t21-/m0/s1 | PDB
Reactome pathway
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PubMed
| 85 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184541
((2S)-2-(6-butyl-2-(4-methyl-1H-imidazol-1-yl)pyrim...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(C)c1 Show InChI InChI=1S/C23H38N6O2/c1-6-8-10-19-14-21(28-23(26-19)29-15-18(5)25-16-29)27-20(13-17(3)4)22(30)24-11-9-12-31-7-2/h14-17,20H,6-13H2,1-5H3,(H,24,30)(H,26,27,28)/t20-/m0/s1 | PDB
Reactome pathway
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| 90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184542
((2S)-2-(6-butyl-2-(4-phenyl-1H-imidazol-1-yl)pyrim...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccccc1 Show InChI InChI=1S/C28H40N6O2/c1-5-7-14-23-18-26(32-24(17-21(3)4)27(35)29-15-11-16-36-6-2)33-28(31-23)34-19-25(30-20-34)22-12-9-8-10-13-22/h8-10,12-13,18-21,24H,5-7,11,14-17H2,1-4H3,(H,29,35)(H,31,32,33)/t24-/m0/s1 | PDB
Reactome pathway
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PubMed
| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184519
((2S)-2-(2-(1H-imidazol-1-yl)-6-octylpyrimidin-4-yl...)Show SMILES CCCCCCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1ccnc1 Show InChI InChI=1S/C26H44N6O2/c1-5-7-8-9-10-11-13-22-19-24(31-26(29-22)32-16-15-27-20-32)30-23(18-21(3)4)25(33)28-14-12-17-34-6-2/h15-16,19-21,23H,5-14,17-18H2,1-4H3,(H,28,33)(H,29,30,31)/t23-/m0/s1 | PDB
Reactome pathway
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| 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184526
((2S)-2-(6-butyl-2-(4-(4-nitrophenyl)-1H-imidazol-1...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C28H39N7O4/c1-5-7-9-22-17-26(32-24(16-20(3)4)27(36)29-14-8-15-39-6-2)33-28(31-22)34-18-25(30-19-34)21-10-12-23(13-11-21)35(37)38/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,29,36)(H,31,32,33)/t24-/m0/s1 | PDB
Reactome pathway
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PubMed
| 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
(Homo sapiens (Human)) | BDBM100152
(7-methoxy-1-methyl-9H-beta-carboline;hydrochloride...)Show InChI InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 | PDB
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| 166 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Kansas Specialized Chemistry Center
Curated by ChEMBL
| Assay Description
Competitive inhibition of GST-tagged DYRK1B (unknown origin) expressed in Escherichia coli BL21(DE3) by Lineweaver-Burk plot analysis in presence of ... |
Bioorg Med Chem Lett 23: 3654-61 (2013)
Article DOI: 10.1016/j.bmcl.2013.02.096
BindingDB Entry DOI: 10.7270/Q2M90B2B |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184529
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(2-(4-(4-(trifl...)Show SMILES CCOCCCNC(=O)[C@H](CC(C)C)Nc1ccnc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C25H31F3N6O3/c1-4-36-13-5-11-29-23(35)20(14-17(2)3)32-22-10-12-30-24(33-22)34-15-21(31-16-34)18-6-8-19(9-7-18)37-25(26,27)28/h6-10,12,15-17,20H,4-5,11,13-14H2,1-3H3,(H,29,35)(H,30,32,33)/t20-/m0/s1 | PDB
Reactome pathway
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PubMed
| 200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
ATP-dependent 6-phosphofructokinase
(Trypanosoma brucei) | BDBM50446088
(CHEMBL3108870)Show SMILES Fc1ccc(CC(=O)Nc2ccc(cc2)S(=O)(=O)Nc2nncs2)cc1Cl Show InChI InChI=1S/C16H12ClFN4O3S2/c17-13-7-10(1-6-14(13)18)8-15(23)20-11-2-4-12(5-3-11)27(24,25)22-16-21-19-9-26-16/h1-7,9H,8H2,(H,20,23)(H,21,22) | PDB
MMDB
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| 240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Center for Advancing Translational Sciences
Curated by ChEMBL
| Assay Description
Mixed type inhibition Trypanosoma brucei PFK using ATP as substrate by Line-weaver Burk plot analysis |
ACS Med Chem Lett 5: 12-7 (2014)
Article DOI: 10.1021/ml400259d
BindingDB Entry DOI: 10.7270/Q2X34ZX7 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184538
((2S)-N-(3-ethoxypropyl)-2-(6-hexyl-2-(1H-imidazol-...)Show SMILES CCCCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1ccnc1 Show InChI InChI=1S/C24H40N6O2/c1-5-7-8-9-11-20-17-22(29-24(27-20)30-14-13-25-18-30)28-21(16-19(3)4)23(31)26-12-10-15-32-6-2/h13-14,17-19,21H,5-12,15-16H2,1-4H3,(H,26,31)(H,27,28,29)/t21-/m0/s1 | PDB
Reactome pathway
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PubMed
| 290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
Vasopressin V2 receptor
(Homo sapiens (Human)) | BDBM50299343
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r| Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1 | PDB
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| 325 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
MSD
Curated by ChEMBL
| Assay Description
Displacement of [3H]AVP from human vasopressin V2 receptor |
Bioorg Med Chem Lett 21: 1871-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184528
((2S)-2-(2-(4-(4-aminophenyl)-1H-imidazol-1-yl)-6-b...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(N)cc1 Show InChI InChI=1S/C28H41N7O2/c1-5-7-9-23-17-26(33-24(16-20(3)4)27(36)30-14-8-15-37-6-2)34-28(32-23)35-18-25(31-19-35)21-10-12-22(29)13-11-21/h10-13,17-20,24H,5-9,14-16,29H2,1-4H3,(H,30,36)(H,32,33,34)/t24-/m0/s1 | PDB
Reactome pathway
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PubMed
| 600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184525
((2S)-2-(6-butyl-2-(pyridin-3-yl)pyrimidin-4-ylamin...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-c1cccnc1 Show InChI InChI=1S/C24H37N5O2/c1-5-7-11-20-16-22(29-23(27-20)19-10-8-12-25-17-19)28-21(15-18(3)4)24(30)26-13-9-14-31-6-2/h8,10,12,16-18,21H,5-7,9,11,13-15H2,1-4H3,(H,26,30)(H,27,28,29)/t21-/m0/s1 | PDB
Reactome pathway
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PubMed
| 750 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184533
((2S)-2-(6-butyl-2-(1H-imidazol-1-yl)pyrimidin-4-yl...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1ccnc1 Show InChI InChI=1S/C22H36N6O2/c1-5-7-9-18-15-20(27-22(25-18)28-12-11-23-16-28)26-19(14-17(3)4)21(29)24-10-8-13-30-6-2/h11-12,15-17,19H,5-10,13-14H2,1-4H3,(H,24,29)(H,25,26,27)/t19-/m0/s1 | PDB
Reactome pathway
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| 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184515
((S)-2-(6-butyl-2-(pyridin-4-yl)pyrimidin-4-ylamino...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-c1ccncc1 Show InChI InChI=1S/C24H37N5O2/c1-5-7-9-20-17-22(29-23(27-20)19-10-13-25-14-11-19)28-21(16-18(3)4)24(30)26-12-8-15-31-6-2/h10-11,13-14,17-18,21H,5-9,12,15-16H2,1-4H3,(H,26,30)(H,27,28,29)/t21-/m0/s1 | PDB
Reactome pathway
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UniChem
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PubMed
| >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184534
((2S)-2-(6-tert-butyl-2-(1H-imidazol-1-yl)pyrimidin...)Show SMILES CCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(nc(n1)-n1ccnc1)C(C)(C)C Show InChI InChI=1S/C22H36N6O2/c1-7-30-12-8-9-24-20(29)17(13-16(2)3)25-19-14-18(22(4,5)6)26-21(27-19)28-11-10-23-15-28/h10-11,14-17H,7-9,12-13H2,1-6H3,(H,24,29)(H,25,26,27)/t17-/m0/s1 | PDB
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| 6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184522
((2S)-2-(6-butyl-2-(2-methyl-1H-imidazol-1-yl)pyrim...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1ccnc1C Show InChI InChI=1S/C23H38N6O2/c1-6-8-10-19-16-21(28-23(26-19)29-13-12-24-18(29)5)27-20(15-17(3)4)22(30)25-11-9-14-31-7-2/h12-13,16-17,20H,6-11,14-15H2,1-5H3,(H,25,30)(H,26,27,28)/t20-/m0/s1 | PDB
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| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50184520
((2S)-2-(6-butyl-2-(1H-1,2,4-triazol-1-yl)pyrimidin...)Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cncn1 Show InChI InChI=1S/C21H35N7O2/c1-5-7-9-17-13-19(27-21(25-17)28-15-22-14-24-28)26-18(12-16(3)4)20(29)23-10-8-11-30-6-2/h13-16,18H,5-12H2,1-4H3,(H,23,29)(H,25,26,27)/t18-/m0/s1 | PDB
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| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmacopeia Drug Discovery, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell |
Bioorg Med Chem Lett 16: 2724-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS |
More data for this
Ligand-Target Pair | |
Vasopressin V1b receptor
(Homo sapiens (Human)) | BDBM50345056
(2-(6-(3-((dimethylamino)methyl)phenyl)-2-(4-fluoro...)Show SMILES COc1cc(ccc1F)-c1nc2ccc(cc2c(=O)n1CC(=O)NC(C)C)-c1cccc(CN(C)C)c1 Show InChI InChI=1S/C29H31FN4O3/c1-18(2)31-27(35)17-34-28(22-9-11-24(30)26(15-22)37-5)32-25-12-10-21(14-23(25)29(34)36)20-8-6-7-19(13-20)16-33(3)4/h6-15,18H,16-17H2,1-5H3,(H,31,35) | UniProtKB/SwissProt
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| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
MSD
Curated by ChEMBL
| Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole... |
Bioorg Med Chem Lett 21: 3813-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.04.022
BindingDB Entry DOI: 10.7270/Q2CV4J34 |
More data for this
Ligand-Target Pair | |
cAMP-specific 3',5'-cyclic phosphodiesterase 4A
(Homo sapiens (Human)) | BDBM30026
(triazolopyridazine, 18)Show SMILES COc1ccc(OC)c(c1)-c1nnc2ccc(nn12)-c1ccc(OC)c(O[C@@H]2CCOC2)c1 |r| Show InChI InChI=1S/C24H24N4O5/c1-29-16-5-8-20(30-2)18(13-16)24-26-25-23-9-6-19(27-28(23)24)15-4-7-21(31-3)22(12-15)33-17-10-11-32-14-17/h4-9,12-13,17H,10-11,14H2,1-3H3/t17-/m1/s1 | PDB
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| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | 7.2 | 22 |
National Human Genome Research Institute
| Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa... |
Bioorg Med Chem Lett 19: 3686-92 (2009)
Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT |
More data for this
Ligand-Target Pair | |
Vasopressin V1b receptor
(RAT) | BDBM50338810
(CHEMBL1684573 | N-isopropyl-2-(2-(3-methoxyphenyl)...)Show SMILES COc1cccc(c1)-c1nc2ccc(OCCCN3CCCCC3)cc2c(=O)n1CC(=O)NC(C)C Show InChI InChI=1S/C28H36N4O4/c1-20(2)29-26(33)19-32-27(21-9-7-10-22(17-21)35-3)30-25-12-11-23(18-24(25)28(32)34)36-16-8-15-31-13-5-4-6-14-31/h7,9-12,17-18,20H,4-6,8,13-16,19H2,1-3H3,(H,29,33) | UniProtKB/SwissProt
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| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
MSD
Curated by ChEMBL
| Assay Description
Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in CHO cells by whole cell binding assay |
Bioorg Med Chem Lett 21: 1871-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4 |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase CLK1
(Homo sapiens (Human)) | BDBM50435449
(CHEMBL2392364)Show InChI InChI=1S/C18H13Cl2N3O2/c19-13-5-11(6-14(20)8-13)9-22-18-21-4-3-15(23-18)12-1-2-16-17(7-12)25-10-24-16/h1-8H,9-10H2,(H,21,22,23) | PDB
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| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Kansas Specialized Chemistry Center
Curated by ChEMBL
| Assay Description
Inhibition of CLK1 (unknown origin) |
Bioorg Med Chem Lett 23: 3654-61 (2013)
Article DOI: 10.1016/j.bmcl.2013.02.096
BindingDB Entry DOI: 10.7270/Q2M90B2B |
More data for this
Ligand-Target Pair | |
Vasopressin V1b receptor
(Homo sapiens (Human)) | BDBM50345045
(CHEMBL1778950 | N-isopropyl-2-(2-(3-methoxyphenyl)...)Show SMILES COc1cccc(c1)-c1nc2ccc(cc2c(=O)n1CC(=O)NC(C)C)-c1cccc(CN2CCCCC2)c1 Show InChI InChI=1S/C32H36N4O3/c1-22(2)33-30(37)21-36-31(26-11-8-12-27(18-26)39-3)34-29-14-13-25(19-28(29)32(36)38)24-10-7-9-23(17-24)20-35-15-5-4-6-16-35/h7-14,17-19,22H,4-6,15-16,20-21H2,1-3H3,(H,33,37) | UniProtKB/SwissProt
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| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
MSD
Curated by ChEMBL
| Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole... |
Bioorg Med Chem Lett 21: 3813-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.04.022
BindingDB Entry DOI: 10.7270/Q2CV4J34 |
More data for this
Ligand-Target Pair | |
Vasopressin V1b receptor
(Homo sapiens (Human)) | BDBM50338810
(CHEMBL1684573 | N-isopropyl-2-(2-(3-methoxyphenyl)...)Show SMILES COc1cccc(c1)-c1nc2ccc(OCCCN3CCCCC3)cc2c(=O)n1CC(=O)NC(C)C Show InChI InChI=1S/C28H36N4O4/c1-20(2)29-26(33)19-32-27(21-9-7-10-22(17-21)35-3)30-25-12-11-23(18-24(25)28(32)34)36-16-8-15-31-13-5-4-6-14-31/h7,9-12,17-18,20H,4-6,8,13-16,19H2,1-3H3,(H,29,33) | UniProtKB/SwissProt
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| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
MSD
Curated by ChEMBL
| Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by whole cell binding assay |
Bioorg Med Chem Lett 21: 1871-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4 |
More data for this
Ligand-Target Pair | |
cAMP-specific 3',5'-cyclic phosphodiesterase 4A
(Homo sapiens (Human)) | BDBM30024
(triazolothiadiazine, 10)Show SMILES COc1ccc(OC)c(c1)-c1nnc2SCC(=Nn12)c1ccc(OC)c(O[C@@H]2CCOC2)c1 |r,c:17| Show InChI InChI=1S/C23H24N4O5S/c1-28-15-5-7-19(29-2)17(11-15)22-24-25-23-27(22)26-18(13-33-23)14-4-6-20(30-3)21(10-14)32-16-8-9-31-12-16/h4-7,10-11,16H,8-9,12-13H2,1-3H3/t16-/m1/s1 | PDB
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| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | 7.2 | 22 |
National Human Genome Research Institute
| Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa... |
Bioorg Med Chem Lett 19: 3686-92 (2009)
Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT |
More data for this
Ligand-Target Pair | |
Vasopressin V1b receptor
(Homo sapiens (Human)) | BDBM50338810
(CHEMBL1684573 | N-isopropyl-2-(2-(3-methoxyphenyl)...)Show SMILES COc1cccc(c1)-c1nc2ccc(OCCCN3CCCCC3)cc2c(=O)n1CC(=O)NC(C)C Show InChI InChI=1S/C28H36N4O4/c1-20(2)29-26(33)19-32-27(21-9-7-10-22(17-21)35-3)30-25-12-11-23(18-24(25)28(32)34)36-16-8-15-31-13-5-4-6-14-31/h7,9-12,17-18,20H,4-6,8,13-16,19H2,1-3H3,(H,29,33) | UniProtKB/SwissProt
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| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
MSD
Curated by ChEMBL
| Assay Description
Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay |
Bioorg Med Chem Lett 21: 1871-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4 |
More data for this
Ligand-Target Pair | |
cAMP-specific 3',5'-cyclic phosphodiesterase 4A
(Homo sapiens (Human)) | BDBM30023
(Racemic | cid_44142103 | triazolothiadiazine, 9)Show SMILES COc1ccc(OC)c(c1)-c1nnc2SCC(=Nn12)c1ccc(OC)c(OC2CCOC2)c1 |c:17| Show InChI InChI=1S/C23H24N4O5S/c1-28-15-5-7-19(29-2)17(11-15)22-24-25-23-27(22)26-18(13-33-23)14-4-6-20(30-3)21(10-14)32-16-8-9-31-12-16/h4-7,10-11,16H,8-9,12-13H2,1-3H3 | PDB
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| PC cid
PC sid
UniChem
Similars
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PubMed
| n/a | n/a | 3.40 | n/a | n/a | n/a | n/a | 7.2 | 22 |
National Human Genome Research Institute
| Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa... |
Bioorg Med Chem Lett 19: 3686-92 (2009)
Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT |
More data for this
Ligand-Target Pair | |
cAMP-specific 3',5'-cyclic phosphodiesterase 4A
(Homo sapiens (Human)) | BDBM30038
(triazolothiadiazine, 32)Show SMILES COc1ccc(cc1O[C@@H]1CCOC1)C1=Nn2c(SC1)nnc2-c1ccccc1Cl |r,t:16| Show InChI InChI=1S/C21H19ClN4O3S/c1-27-18-7-6-13(10-19(18)29-14-8-9-28-11-14)17-12-30-21-24-23-20(26(21)25-17)15-4-2-3-5-16(15)22/h2-7,10,14H,8-9,11-12H2,1H3/t14-/m1/s1 | PDB
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| n/a | n/a | 3.80 | n/a | n/a | n/a | n/a | 7.2 | 22 |
National Human Genome Research Institute
| Assay Description
Inhibition of PDE4A was performed using IMAP technology (Molecular Devices, CA). PDE4A1A mixture was dispensed into 1536-well black/solid bottom assa... |
Bioorg Med Chem Lett 19: 3686-92 (2009)
Article DOI: 10.1016/j.bmcl.2009.01.057
BindingDB Entry DOI: 10.7270/Q2W37TNT |
More data for this
Ligand-Target Pair | |
Vasopressin V1b receptor
(Homo sapiens (Human)) | BDBM50338798
(CHEMBL1684561 | N-isopropyl-2-(2-(3-methoxyphenyl)...)Show SMILES COc1cccc(c1)-c1nc2ccc(OCCCN3CCOCC3)cc2c(=O)n1CC(=O)NC(C)C Show InChI InChI=1S/C27H34N4O5/c1-19(2)28-25(32)18-31-26(20-6-4-7-21(16-20)34-3)29-24-9-8-22(17-23(24)27(31)33)36-13-5-10-30-11-14-35-15-12-30/h4,6-9,16-17,19H,5,10-15,18H2,1-3H3,(H,28,32) | UniProtKB/SwissProt
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
MSD
Curated by ChEMBL
| Assay Description
Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay |
Bioorg Med Chem Lett 21: 1871-5 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4 |
More data for this
Ligand-Target Pair | |
Dual specificity protein kinase CLK4
(Homo sapiens (Human)) | BDBM50435449
(CHEMBL2392364)Show InChI InChI=1S/C18H13Cl2N3O2/c19-13-5-11(6-14(20)8-13)9-22-18-21-4-3-15(23-18)12-1-2-16-17(7-12)25-10-24-16/h1-8H,9-10H2,(H,21,22,23) | PDB
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Kansas Specialized Chemistry Center
Curated by ChEMBL
| Assay Description
Inhibition of CLK4 (unknown origin) |
Bioorg Med Chem Lett 23: 3654-61 (2013)
Article DOI: 10.1016/j.bmcl.2013.02.096
BindingDB Entry DOI: 10.7270/Q2M90B2B |
More data for this
Ligand-Target Pair | |
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
(Homo sapiens (Human)) | BDBM50435449
(CHEMBL2392364)Show InChI InChI=1S/C18H13Cl2N3O2/c19-13-5-11(6-14(20)8-13)9-22-18-21-4-3-15(23-18)12-1-2-16-17(7-12)25-10-24-16/h1-8H,9-10H2,(H,21,22,23) | PDB
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Kansas Specialized Chemistry Center
Curated by ChEMBL
| Assay Description
Inhibition of DYRK1A (unknown origin) |
Bioorg Med Chem Lett 23: 3654-61 (2013)
Article DOI: 10.1016/j.bmcl.2013.02.096
BindingDB Entry DOI: 10.7270/Q2M90B2B |
More data for this
Ligand-Target Pair | |
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