Found 59 hits of Enzyme Inhibition Constant Data 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 |
|---|
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417390
(CHEMBL1289154)Show SMILES FC(F)(F)Oc1ccc2nc([nH]c2c1)N1CCC2(CN(C(=O)O2)c2ccccc2)CC1 Show InChI InChI=1S/C21H19F3N4O3/c22-21(23,24)30-15-6-7-16-17(12-15)26-18(25-16)27-10-8-20(9-11-27)13-28(19(29)31-20)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,25,26) | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.158 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417407
(CHEMBL1289153)Show SMILES Fc1ccc(cc1)-c1ccc2[nH]c(nc2c1)N1CCC2(CN(C(=O)O2)c2ccccc2)CC1 Show InChI InChI=1S/C26H23FN4O2/c27-20-9-6-18(7-10-20)19-8-11-22-23(16-19)29-24(28-22)30-14-12-26(13-15-30)17-31(25(32)33-26)21-4-2-1-3-5-21/h1-11,16H,12-15,17H2,(H,28,29) | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417405
(CHEMBL1289267)Show SMILES FC(F)(F)Oc1ccc2nc([nH]c2c1)[C@H]1CC[C@@]2(CN(C(=O)O2)c2ccccc2)CC1 |r,wU:17.24,wD:14.15,(-14.1,-12.22,;-12.74,-12.96,;-11.43,-12.16,;-12.7,-11.42,;-12.72,-14.5,;-11.36,-15.24,;-11.32,-16.78,;-9.97,-17.52,;-8.66,-16.71,;-7.17,-17.16,;-6.29,-15.88,;-7.23,-14.65,;-8.69,-15.17,;-10.04,-14.44,;-4.76,-15.85,;-3.96,-17.17,;-2.43,-17.14,;-1.69,-15.79,;-.64,-14.66,;.76,-15.3,;.58,-16.83,;1.71,-17.87,;-.93,-17.13,;2.09,-14.55,;3.41,-15.33,;4.75,-14.58,;4.77,-13.04,;3.44,-12.26,;2.1,-13.01,;-2.48,-14.47,;-4.03,-14.5,)| Show InChI InChI=1S/C22H20F3N3O3/c23-22(24,25)30-16-6-7-17-18(12-16)27-19(26-17)14-8-10-21(11-9-14)13-28(20(29)31-21)15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2,(H,26,27)/t14-,21- | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.316 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417406
(CHEMBL1290037)Show SMILES O=C1O[C@@]2(CN1c1ccccc1)CC[C@@H](CC2)c1nc2ccc(cc2[nH]1)C#N |r,wU:3.2,wD:14.19,(44.12,-48.11,;42.99,-47.06,;41.48,-47.37,;40.72,-46.03,;41.77,-44.89,;43.17,-45.54,;44.5,-44.78,;45.83,-45.57,;47.17,-44.82,;47.18,-43.28,;45.85,-42.49,;44.51,-43.25,;39.98,-47.38,;38.45,-47.41,;37.65,-46.09,;38.38,-44.74,;39.92,-44.71,;36.11,-46.12,;35.23,-47.4,;33.75,-46.95,;32.43,-47.76,;31.08,-47.02,;31.05,-45.47,;32.36,-44.67,;33.71,-45.4,;35.17,-44.89,;29.7,-44.74,;28.35,-43.96,)| Show InChI InChI=1S/C22H20N4O2/c23-13-15-6-7-18-19(12-15)25-20(24-18)16-8-10-22(11-9-16)14-26(21(27)28-22)17-4-2-1-3-5-17/h1-7,12,16H,8-11,14H2,(H,24,25)/t16-,22- | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.316 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417387
(CHEMBL1289386)Show SMILES Fc1ccc(cc1)N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(OC(F)(F)F)cc3[nH]2)OC1=O |r,wU:9.32,wD:12.16,(48.29,-13.3,;46.95,-14.06,;46.93,-15.6,;45.59,-16.35,;44.26,-15.57,;44.28,-14.03,;45.61,-13.28,;42.93,-16.32,;41.53,-15.68,;40.48,-16.81,;39.74,-18.16,;38.21,-18.19,;37.41,-16.88,;38.14,-15.53,;39.68,-15.5,;35.87,-16.91,;34.99,-18.18,;33.51,-17.74,;32.19,-18.54,;30.84,-17.8,;30.81,-16.26,;29.46,-15.52,;29.42,-13.98,;28.07,-13.24,;30.74,-13.18,;29.46,-12.44,;32.12,-15.46,;33.47,-16.19,;34.93,-15.67,;41.24,-18.15,;42.75,-17.85,;43.88,-18.89,)| Show InChI InChI=1S/C22H19F4N3O3/c23-14-1-3-15(4-2-14)29-12-21(32-20(29)30)9-7-13(8-10-21)19-27-17-6-5-16(11-18(17)28-19)31-22(24,25)26/h1-6,11,13H,7-10,12H2,(H,27,28)/t13-,21- | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.316 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417404
(CHEMBL1289609)Show SMILES Cc1cccc(n1)N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(OC(F)(F)F)cc3[nH]2)OC1=O |r,wU:9.32,wD:12.16,(4.72,-25.12,;4.71,-26.66,;6.04,-27.44,;6.02,-28.99,;4.68,-29.74,;3.36,-28.95,;3.37,-27.42,;2.02,-29.7,;.63,-29.06,;-.42,-30.2,;-1.16,-31.54,;-2.7,-31.58,;-3.49,-30.26,;-2.76,-28.91,;-1.22,-28.88,;-5.03,-30.29,;-5.91,-31.56,;-7.39,-31.12,;-8.71,-31.92,;-10.06,-31.19,;-10.09,-29.64,;-11.46,-28.9,;-11.48,-27.37,;-12.84,-26.63,;-10.17,-26.56,;-11.44,-25.82,;-8.78,-28.84,;-7.43,-29.57,;-5.97,-29.06,;.34,-31.53,;1.85,-31.23,;2.98,-32.28,)| Show InChI InChI=1S/C22H21F3N4O3/c1-13-3-2-4-18(26-13)29-12-21(32-20(29)30)9-7-14(8-10-21)19-27-16-6-5-15(11-17(16)28-19)31-22(23,24)25/h2-6,11,14H,7-10,12H2,1H3,(H,27,28)/t14-,21- | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.398 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417403
(CHEMBL1290038)Show SMILES Fc1ccc(cc1)N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(cc3[nH]2)C#N)OC1=O |r,wU:9.29,wD:12.16,(8.45,-40.09,;7.11,-40.85,;7.09,-42.39,;5.75,-43.14,;4.42,-42.35,;4.44,-40.82,;5.77,-40.06,;3.09,-43.11,;1.69,-42.46,;.65,-43.6,;-.1,-44.95,;-1.63,-44.98,;-2.43,-43.66,;-1.7,-42.31,;-.15,-42.28,;-3.96,-43.69,;-4.85,-44.97,;-6.33,-44.52,;-7.64,-45.33,;-8.99,-44.59,;-9.03,-43.05,;-7.72,-42.24,;-6.37,-42.98,;-4.9,-42.46,;-10.38,-42.31,;-11.72,-41.54,;1.41,-44.94,;2.91,-44.64,;4.05,-45.68,)| Show InChI InChI=1S/C22H19FN4O2/c23-16-2-4-17(5-3-16)27-13-22(29-21(27)28)9-7-15(8-10-22)20-25-18-6-1-14(12-24)11-19(18)26-20/h1-6,11,15H,7-10,13H2,(H,25,26)/t15-,22- | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.631 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417386
(CHEMBL1289268)Show SMILES Fc1ccccc1N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(OC(F)(F)F)cc3[nH]2)OC1=O |r,wU:9.32,wD:12.16,(21.81,-13.52,;23.13,-14.3,;24.47,-13.55,;25.8,-14.33,;25.78,-15.87,;24.44,-16.62,;23.12,-15.84,;21.78,-16.59,;20.39,-15.95,;19.34,-17.08,;18.6,-18.43,;17.06,-18.46,;16.27,-17.15,;17,-15.79,;18.54,-15.76,;14.73,-17.18,;13.85,-18.45,;12.37,-18.01,;11.05,-18.81,;9.7,-18.07,;9.67,-16.53,;8.32,-15.79,;8.28,-14.25,;6.93,-13.51,;9.59,-13.45,;8.32,-12.71,;10.98,-15.73,;12.33,-16.46,;13.79,-15.94,;20.1,-18.42,;21.61,-18.12,;22.74,-19.16,)| Show InChI InChI=1S/C22H19F4N3O3/c23-15-3-1-2-4-18(15)29-12-21(32-20(29)30)9-7-13(8-10-21)19-27-16-6-5-14(11-17(16)28-19)31-22(24,25)26/h1-6,11,13H,7-10,12H2,(H,27,28)/t13-,21- | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.631 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417402
(CHEMBL1289820)Show SMILES FC(F)(F)c1ccc2nc([nH]c2c1)[C@H]1CC[C@@]2(CN(C(=O)O2)c2ccccc2)CC1 |r,wU:16.23,wD:13.14,(28.53,-36.29,;28.56,-37.83,;27.25,-38.63,;27.22,-37.06,;29.91,-38.57,;29.95,-40.11,;31.3,-40.85,;32.61,-40.05,;34.1,-40.49,;34.98,-39.22,;34.04,-37.99,;32.58,-38.5,;31.22,-37.77,;36.51,-39.19,;37.31,-40.51,;38.84,-40.47,;39.59,-39.12,;40.63,-37.99,;42.03,-38.63,;41.86,-40.16,;42.99,-41.2,;40.35,-40.46,;43.37,-37.88,;44.69,-38.67,;46.03,-37.91,;46.05,-36.37,;44.71,-35.59,;43.38,-36.35,;38.79,-37.81,;37.24,-37.84,)| Show InChI InChI=1S/C22H20F3N3O2/c23-22(24,25)15-6-7-17-18(12-15)27-19(26-17)14-8-10-21(11-9-14)13-28(20(29)30-21)16-4-2-1-3-5-16/h1-7,12,14H,8-11,13H2,(H,26,27)/t14-,21- | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.631 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417394
(CHEMBL1289038)Show SMILES Brc1ccc2nc([nH]c2c1)N1CCC2(CN(C(=O)O2)c2ccccc2)CC1 Show InChI InChI=1S/C20H19BrN4O2/c21-14-6-7-16-17(12-14)23-18(22-16)24-10-8-20(9-11-24)13-25(19(26)27-20)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,22,23) | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.26 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417388
(CHEMBL1289714)Show SMILES Fc1cccc(n1)N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(OC(F)(F)F)cc3[nH]2)OC1=O |r,wU:9.32,wD:12.16,(45.18,-25.24,;45.16,-26.78,;46.5,-27.56,;46.48,-29.1,;45.14,-29.86,;43.82,-29.07,;43.83,-27.54,;42.48,-29.82,;41.08,-29.18,;40.04,-30.32,;39.29,-31.66,;37.76,-31.7,;36.96,-30.38,;37.69,-29.03,;39.24,-29,;35.43,-30.41,;34.55,-31.68,;33.06,-31.24,;31.75,-32.04,;30.4,-31.3,;30.36,-29.76,;29.01,-29.02,;28.98,-27.48,;27.62,-26.75,;30.29,-26.68,;29.02,-25.94,;31.67,-28.96,;33.03,-29.69,;34.49,-29.18,;40.8,-31.65,;42.31,-31.35,;43.44,-32.39,)| Show InChI InChI=1S/C21H18F4N4O3/c22-16-2-1-3-17(28-16)29-11-20(32-19(29)30)8-6-12(7-9-20)18-26-14-5-4-13(10-15(14)27-18)31-21(23,24)25/h1-5,10,12H,6-9,11H2,(H,26,27)/t12-,20- | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.26 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417408
(CHEMBL1289503)Show SMILES FC(F)(F)Oc1ccc2nc([nH]c2c1)[C@H]1CC[C@@]2(CN(C(=O)O2)c2ccccn2)CC1 |r,wU:17.24,wD:14.15,(27.51,-20,;28.86,-20.74,;30.17,-19.93,;28.9,-19.19,;28.9,-22.27,;30.25,-23.01,;30.28,-24.56,;31.63,-25.29,;32.95,-24.49,;34.43,-24.93,;35.31,-23.66,;34.37,-22.43,;32.91,-22.94,;31.56,-22.21,;36.84,-23.63,;37.64,-24.95,;39.18,-24.92,;39.92,-23.57,;40.97,-22.43,;42.36,-23.07,;42.19,-24.6,;43.32,-25.65,;40.68,-24.9,;43.7,-22.32,;45.02,-23.11,;46.36,-22.36,;46.38,-20.81,;45.05,-20.03,;43.71,-20.79,;39.12,-22.25,;37.58,-22.28,)| Show InChI InChI=1S/C21H19F3N4O3/c22-21(23,24)30-14-4-5-15-16(11-14)27-18(26-15)13-6-8-20(9-7-13)12-28(19(29)31-20)17-3-1-2-10-25-17/h1-5,10-11,13H,6-9,12H2,(H,26,27)/t13-,20- | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.26 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417391
(CHEMBL1290706)Show SMILES FC(F)(F)c1ccc2nc([nH]c2c1)N1CCC2(CN(C(=O)O2)c2ccccc2)CC1 Show InChI InChI=1S/C21H19F3N4O2/c22-21(23,24)14-6-7-16-17(12-14)26-18(25-16)27-10-8-20(9-11-27)13-28(19(29)30-20)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,25,26) | KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 1.58 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417053
(CHEMBL1257173)Show SMILES O=C(Nc1nc(cs1)-c1ccccn1)N1CCC2(CN(C(=O)O2)c2ccccc2)CC1 Show InChI InChI=1S/C22H21N5O3S/c28-20(25-19-24-18(14-31-19)17-8-4-5-11-23-17)26-12-9-22(10-13-26)15-27(21(29)30-22)16-6-2-1-3-7-16/h1-8,11,14H,9-10,12-13,15H2,(H,24,25,28) | KEGG
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PC sid
UniChem
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417401
(CHEMBL1289502)Show SMILES FC(F)(F)Oc1ccc2nc([nH]c2c1)[C@H]1CC[C@@]2(CN(C(=O)O2)c2ccccc2Cl)CC1 |r,wU:17.24,wD:14.15,(7.52,-20.4,;8.87,-21.14,;10.19,-20.34,;8.91,-19.6,;8.91,-22.68,;10.26,-23.42,;10.29,-24.96,;11.65,-25.7,;12.96,-24.9,;14.44,-25.34,;15.32,-24.07,;14.38,-22.84,;12.92,-23.35,;11.57,-22.62,;16.86,-24.04,;17.66,-25.35,;19.19,-25.32,;19.94,-23.97,;20.98,-22.84,;22.38,-23.48,;22.2,-25.01,;23.34,-26.05,;20.7,-25.31,;23.71,-22.73,;25.04,-23.52,;26.38,-22.76,;26.4,-21.22,;25.06,-20.44,;23.73,-21.19,;22.4,-20.41,;19.14,-22.66,;17.59,-22.69,)| Show InChI InChI=1S/C22H19ClF3N3O3/c23-15-3-1-2-4-18(15)29-12-21(32-20(29)30)9-7-13(8-10-21)19-27-16-6-5-14(11-17(16)28-19)31-22(24,25)26/h1-6,11,13H,7-10,12H2,(H,27,28)/t13-,21- | KEGG
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| CHEMBL
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| Article
PubMed
| 2.51 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417400
(CHEMBL1289937)Show SMILES Fc1cccc(n1)N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(cc3[nH]2)C(F)(F)F)OC1=O |r,wU:9.31,wD:12.16,(25.52,-40.31,;25.51,-41.85,;26.85,-42.63,;26.83,-44.17,;25.49,-44.92,;24.16,-44.14,;24.18,-42.6,;22.83,-44.89,;21.43,-44.25,;20.38,-45.38,;19.64,-46.73,;18.11,-46.76,;17.31,-45.45,;18.04,-44.09,;19.59,-44.06,;15.77,-45.48,;14.89,-46.75,;13.41,-46.31,;12.1,-47.11,;10.74,-46.37,;10.71,-44.83,;12.02,-44.03,;13.37,-44.76,;14.83,-44.24,;9.36,-44.09,;9.32,-42.55,;8.04,-44.89,;8.02,-43.32,;21.14,-46.72,;22.65,-46.42,;23.78,-47.46,)| Show InChI InChI=1S/C21H18F4N4O2/c22-16-2-1-3-17(28-16)29-11-20(31-19(29)30)8-6-12(7-9-20)18-26-14-5-4-13(21(23,24)25)10-15(14)27-18/h1-5,10,12H,6-9,11H2,(H,26,27)/t12-,20- | KEGG
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PubMed
| 3.98 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417398
(CHEMBL1289387)Show SMILES Cc1ccccc1N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(OC(F)(F)F)cc3[nH]2)OC1=O |r,wU:9.32,wD:12.16,(1.99,-19.59,;3.32,-20.37,;4.65,-19.62,;5.99,-20.4,;5.97,-21.94,;4.63,-22.69,;3.3,-21.91,;1.97,-22.66,;.57,-22.02,;-.47,-23.15,;-1.22,-24.5,;-2.75,-24.53,;-3.55,-23.22,;-2.82,-21.87,;-1.27,-21.84,;-5.08,-23.25,;-5.96,-24.52,;-7.45,-24.08,;-8.76,-24.88,;-10.11,-24.14,;-10.15,-22.6,;-11.51,-21.86,;-11.54,-20.32,;-12.89,-19.58,;-10.22,-19.52,;-11.5,-18.78,;-8.84,-21.8,;-7.49,-22.53,;-6.02,-22.02,;.29,-24.49,;1.79,-24.19,;2.93,-25.23,)| Show InChI InChI=1S/C23H22F3N3O3/c1-14-4-2-3-5-19(14)29-13-22(32-21(29)30)10-8-15(9-11-22)20-27-17-7-6-16(12-18(17)28-20)31-23(24,25)26/h2-7,12,15H,8-11,13H2,1H3,(H,27,28)/t15-,22- | KEGG
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 5.01 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417399
(CHEMBL1289936)Show SMILES FC(F)(F)c1ccc2nc([nH]c2c1)[C@H]1CC[C@@]2(CN(C(=O)O2)c2ccccn2)CC1 |r,wU:16.23,wD:13.14,(-11.58,-41.95,;-11.55,-43.49,;-12.86,-44.29,;-12.88,-42.71,;-10.19,-44.22,;-10.15,-45.77,;-8.8,-46.5,;-7.49,-45.7,;-6,-46.14,;-5.12,-44.87,;-6.06,-43.64,;-7.52,-44.15,;-8.88,-43.42,;-3.59,-44.84,;-2.79,-46.16,;-1.26,-46.13,;-.51,-44.78,;.53,-43.64,;1.93,-44.28,;1.75,-45.81,;2.89,-46.86,;.25,-46.11,;3.26,-43.53,;4.59,-44.32,;5.93,-43.57,;5.95,-42.03,;4.61,-41.24,;3.28,-42,;-1.31,-43.46,;-2.86,-43.49,)| Show InChI InChI=1S/C21H19F3N4O2/c22-21(23,24)14-4-5-15-16(11-14)27-18(26-15)13-6-8-20(9-7-13)12-28(19(29)30-20)17-3-1-2-10-25-17/h1-5,10-11,13H,6-9,12H2,(H,26,27)/t13-,20- | KEGG
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 5.01 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417397
(CHEMBL1290147)Show SMILES O=C1O[C@@]2(CN1c1ccccn1)CC[C@@H](CC2)c1nc2ccc(cc2[nH]1)C#N |r,wU:3.2,wD:14.19,(25.34,-47.26,;24.21,-46.22,;22.7,-46.52,;21.94,-45.18,;22.99,-44.05,;24.39,-44.69,;25.72,-43.94,;27.05,-44.72,;28.39,-43.97,;28.4,-42.43,;27.07,-41.65,;25.74,-42.4,;21.2,-46.53,;19.67,-46.56,;18.87,-45.25,;19.6,-43.89,;21.15,-43.86,;17.33,-45.27,;16.45,-46.55,;14.97,-46.11,;13.66,-46.91,;12.31,-46.17,;12.27,-44.63,;13.58,-43.83,;14.93,-44.56,;16.39,-44.04,;10.92,-43.89,;9.58,-43.12,)| Show InChI InChI=1S/C21H19N5O2/c22-12-14-4-5-16-17(11-14)25-19(24-16)15-6-8-21(9-7-15)13-26(20(27)28-21)18-3-1-2-10-23-18/h1-5,10-11,15H,6-9,13H2,(H,24,25)/t15-,21- | KEGG
UniProtKB/SwissProt
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UniChem
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| Article
PubMed
| 7.94 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417392
(CHEMBL1289039)Show SMILES Fc1ccc2nc([nH]c2c1)N1CCC2(CN(C(=O)O2)c2ccccc2)CC1 Show InChI InChI=1S/C20H19FN4O2/c21-14-6-7-16-17(12-14)23-18(22-16)24-10-8-20(9-11-24)13-25(19(26)27-20)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,22,23) | KEGG
UniProtKB/SwissProt
antibodypedia
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 19.9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417396
(CHEMBL1289819)Show SMILES Fc1ncccc1N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(OC(F)(F)F)cc3[nH]2)OC1=O |r,wU:9.32,wD:12.16,(21.99,-34.44,;23.31,-35.22,;24.65,-34.46,;25.98,-35.24,;25.97,-36.79,;24.62,-37.54,;23.3,-36.75,;21.97,-37.5,;20.57,-36.86,;19.52,-38,;18.78,-39.35,;17.24,-39.38,;16.45,-38.06,;17.18,-36.71,;18.72,-36.68,;14.91,-38.09,;14.03,-39.36,;12.55,-38.92,;11.23,-39.72,;9.88,-38.99,;9.85,-37.44,;8.5,-36.7,;8.46,-35.17,;7.11,-34.43,;9.77,-34.36,;8.5,-33.62,;11.16,-36.64,;12.51,-37.37,;13.97,-36.86,;20.28,-39.33,;21.79,-39.03,;22.92,-40.08,)| Show InChI InChI=1S/C21H18F4N4O3/c22-17-16(2-1-9-26-17)29-11-20(32-19(29)30)7-5-12(6-8-20)18-27-14-4-3-13(10-15(14)28-18)31-21(23,24)25/h1-4,9-10,12H,5-8,11H2,(H,27,28)/t12-,20- | KEGG
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| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| 19.9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417395
(CHEMBL1289715)Show SMILES FC(F)(F)Oc1ccc2nc([nH]c2c1)[C@H]1CC[C@@]2(CN(C(=O)O2)c2cccnc2)CC1 |r,wU:17.24,wD:14.15,(-12.77,-33.88,;-11.41,-34.62,;-10.09,-33.81,;-11.37,-33.07,;-11.39,-36.15,;-10.02,-36.89,;-9.99,-38.43,;-8.64,-39.17,;-7.32,-38.37,;-5.84,-38.81,;-4.96,-37.54,;-5.9,-36.31,;-7.36,-36.82,;-8.71,-36.09,;-3.42,-37.51,;-2.63,-38.83,;-1.09,-38.79,;-.35,-37.45,;.7,-36.31,;2.09,-36.95,;1.92,-38.48,;3.05,-39.52,;.41,-38.78,;3.43,-36.2,;4.75,-36.99,;6.09,-36.23,;6.11,-34.69,;4.78,-33.91,;3.44,-34.67,;-1.15,-36.13,;-2.69,-36.16,)| Show InChI InChI=1S/C21H19F3N4O3/c22-21(23,24)30-15-3-4-16-17(10-15)27-18(26-16)13-5-7-20(8-6-13)12-28(19(29)31-20)14-2-1-9-25-11-14/h1-4,9-11,13H,5-8,12H2,(H,26,27)/t13-,20- | KEGG
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UniChem
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PubMed
| 25.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50417394
(CHEMBL1289038)Show SMILES Brc1ccc2nc([nH]c2c1)N1CCC2(CN(C(=O)O2)c2ccccc2)CC1 Show InChI InChI=1S/C20H19BrN4O2/c21-14-6-7-16-17(12-14)23-18(22-16)24-10-8-20(9-11-24)13-25(19(26)27-20)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,22,23) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 39.8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417393
(CHEMBL1289610)Show SMILES Cc1ncccc1N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(OC(F)(F)F)cc3[nH]2)OC1=O |r,wU:9.32,wD:12.16,(21.92,-28.06,;23.25,-28.84,;24.59,-28.08,;25.92,-28.86,;25.9,-30.4,;24.56,-31.16,;23.24,-30.37,;21.9,-31.12,;20.5,-30.48,;19.46,-31.62,;18.71,-32.97,;17.18,-33,;16.38,-31.68,;17.11,-30.33,;18.66,-30.3,;14.85,-31.71,;13.97,-32.98,;12.48,-32.54,;11.17,-33.34,;9.81,-32.61,;9.78,-31.06,;8.43,-30.32,;8.39,-28.78,;7.04,-28.05,;9.71,-27.98,;8.43,-27.24,;11.09,-30.26,;12.44,-30.99,;13.91,-30.48,;20.22,-32.95,;21.73,-32.65,;22.86,-33.7,)| Show InChI InChI=1S/C22H21F3N4O3/c1-13-18(3-2-10-26-13)29-12-21(32-20(29)30)8-6-14(7-9-21)19-27-16-5-4-15(11-17(16)28-19)31-22(23,24)25/h2-5,10-11,14H,6-9,12H2,1H3,(H,27,28)/t14-,21- | KEGG
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UniChem
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PubMed
| 79.4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50417391
(CHEMBL1290706)Show SMILES FC(F)(F)c1ccc2nc([nH]c2c1)N1CCC2(CN(C(=O)O2)c2ccccc2)CC1 Show InChI InChI=1S/C21H19F3N4O2/c22-21(23,24)14-6-7-16-17(12-14)26-18(25-16)27-10-8-20(9-11-27)13-28(19(29)30-20)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,25,26) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
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 |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50417392
(CHEMBL1289039)Show SMILES Fc1ccc2nc([nH]c2c1)N1CCC2(CN(C(=O)O2)c2ccccc2)CC1 Show InChI InChI=1S/C20H19FN4O2/c21-14-6-7-16-17(12-14)23-18(22-16)24-10-8-20(9-11-24)13-25(19(26)27-20)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,22,23) | PDB
Reactome pathway
KEGG
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GoogleScholar
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| 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 |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50417389
(CHEMBL1290707)Show SMILES O=C1OC2(CN1c1ccccc1)CCN(CC2)c1nc2ccccc2[nH]1 Show InChI InChI=1S/C20H20N4O2/c25-19-24(15-6-2-1-3-7-15)14-20(26-19)10-12-23(13-11-20)18-21-16-8-4-5-9-17(16)22-18/h1-9H,10-14H2,(H,21,22) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
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 |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50417390
(CHEMBL1289154)Show SMILES FC(F)(F)Oc1ccc2nc([nH]c2c1)N1CCC2(CN(C(=O)O2)c2ccccc2)CC1 Show InChI InChI=1S/C21H19F3N4O3/c22-21(23,24)30-15-6-7-16-17(12-15)26-18(25-16)27-10-8-20(9-11-27)13-28(19(29)31-20)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,25,26) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50417389
(CHEMBL1290707)Show SMILES O=C1OC2(CN1c1ccccc1)CCN(CC2)c1nc2ccccc2[nH]1 Show InChI InChI=1S/C20H20N4O2/c25-19-24(15-6-2-1-3-7-15)14-20(26-19)10-12-23(13-11-20)18-21-16-8-4-5-9-17(16)22-18/h1-9H,10-14H2,(H,21,22) | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 316 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50417388
(CHEMBL1289714)Show SMILES Fc1cccc(n1)N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(OC(F)(F)F)cc3[nH]2)OC1=O |r,wU:9.32,wD:12.16,(45.18,-25.24,;45.16,-26.78,;46.5,-27.56,;46.48,-29.1,;45.14,-29.86,;43.82,-29.07,;43.83,-27.54,;42.48,-29.82,;41.08,-29.18,;40.04,-30.32,;39.29,-31.66,;37.76,-31.7,;36.96,-30.38,;37.69,-29.03,;39.24,-29,;35.43,-30.41,;34.55,-31.68,;33.06,-31.24,;31.75,-32.04,;30.4,-31.3,;30.36,-29.76,;29.01,-29.02,;28.98,-27.48,;27.62,-26.75,;30.29,-26.68,;29.02,-25.94,;31.67,-28.96,;33.03,-29.69,;34.49,-29.18,;40.8,-31.65,;42.31,-31.35,;43.44,-32.39,)| Show InChI InChI=1S/C21H18F4N4O3/c22-16-2-1-3-17(28-16)29-11-20(32-19(29)30)8-6-12(7-9-20)18-26-14-5-4-13(10-15(14)27-18)31-21(23,24)25/h1-5,10,12H,6-9,11H2,(H,26,27)/t12-,20- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 501 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50417387
(CHEMBL1289386)Show SMILES Fc1ccc(cc1)N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(OC(F)(F)F)cc3[nH]2)OC1=O |r,wU:9.32,wD:12.16,(48.29,-13.3,;46.95,-14.06,;46.93,-15.6,;45.59,-16.35,;44.26,-15.57,;44.28,-14.03,;45.61,-13.28,;42.93,-16.32,;41.53,-15.68,;40.48,-16.81,;39.74,-18.16,;38.21,-18.19,;37.41,-16.88,;38.14,-15.53,;39.68,-15.5,;35.87,-16.91,;34.99,-18.18,;33.51,-17.74,;32.19,-18.54,;30.84,-17.8,;30.81,-16.26,;29.46,-15.52,;29.42,-13.98,;28.07,-13.24,;30.74,-13.18,;29.46,-12.44,;32.12,-15.46,;33.47,-16.19,;34.93,-15.67,;41.24,-18.15,;42.75,-17.85,;43.88,-18.89,)| Show InChI InChI=1S/C22H19F4N3O3/c23-14-1-3-15(4-2-14)29-12-21(32-20(29)30)9-7-13(8-10-21)19-27-17-6-5-16(11-18(17)28-19)31-22(24,25)26/h1-6,11,13H,7-10,12H2,(H,27,28)/t13-,21- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50417386
(CHEMBL1289268)Show SMILES Fc1ccccc1N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(OC(F)(F)F)cc3[nH]2)OC1=O |r,wU:9.32,wD:12.16,(21.81,-13.52,;23.13,-14.3,;24.47,-13.55,;25.8,-14.33,;25.78,-15.87,;24.44,-16.62,;23.12,-15.84,;21.78,-16.59,;20.39,-15.95,;19.34,-17.08,;18.6,-18.43,;17.06,-18.46,;16.27,-17.15,;17,-15.79,;18.54,-15.76,;14.73,-17.18,;13.85,-18.45,;12.37,-18.01,;11.05,-18.81,;9.7,-18.07,;9.67,-16.53,;8.32,-15.79,;8.28,-14.25,;6.93,-13.51,;9.59,-13.45,;8.32,-12.71,;10.98,-15.73,;12.33,-16.46,;13.79,-15.94,;20.1,-18.42,;21.61,-18.12,;22.74,-19.16,)| Show InChI InChI=1S/C22H19F4N3O3/c23-15-3-1-2-4-18(15)29-12-21(32-20(29)30)9-7-13(8-10-21)19-27-16-6-5-14(11-17(16)28-19)31-22(24,25)26/h1-6,11,13H,7-10,12H2,(H,27,28)/t13-,21- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50417399
(CHEMBL1289936)Show SMILES FC(F)(F)c1ccc2nc([nH]c2c1)[C@H]1CC[C@@]2(CN(C(=O)O2)c2ccccn2)CC1 |r,wU:16.23,wD:13.14,(-11.58,-41.95,;-11.55,-43.49,;-12.86,-44.29,;-12.88,-42.71,;-10.19,-44.22,;-10.15,-45.77,;-8.8,-46.5,;-7.49,-45.7,;-6,-46.14,;-5.12,-44.87,;-6.06,-43.64,;-7.52,-44.15,;-8.88,-43.42,;-3.59,-44.84,;-2.79,-46.16,;-1.26,-46.13,;-.51,-44.78,;.53,-43.64,;1.93,-44.28,;1.75,-45.81,;2.89,-46.86,;.25,-46.11,;3.26,-43.53,;4.59,-44.32,;5.93,-43.57,;5.95,-42.03,;4.61,-41.24,;3.28,-42,;-1.31,-43.46,;-2.86,-43.49,)| Show InChI InChI=1S/C21H19F3N4O2/c22-21(23,24)14-4-5-15-16(11-14)27-18(26-15)13-6-8-20(9-7-13)12-28(19(29)30-20)17-3-1-2-10-25-17/h1-5,10-11,13H,6-9,12H2,(H,26,27)/t13-,20- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.26E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50417405
(CHEMBL1289267)Show SMILES FC(F)(F)Oc1ccc2nc([nH]c2c1)[C@H]1CC[C@@]2(CN(C(=O)O2)c2ccccc2)CC1 |r,wU:17.24,wD:14.15,(-14.1,-12.22,;-12.74,-12.96,;-11.43,-12.16,;-12.7,-11.42,;-12.72,-14.5,;-11.36,-15.24,;-11.32,-16.78,;-9.97,-17.52,;-8.66,-16.71,;-7.17,-17.16,;-6.29,-15.88,;-7.23,-14.65,;-8.69,-15.17,;-10.04,-14.44,;-4.76,-15.85,;-3.96,-17.17,;-2.43,-17.14,;-1.69,-15.79,;-.64,-14.66,;.76,-15.3,;.58,-16.83,;1.71,-17.87,;-.93,-17.13,;2.09,-14.55,;3.41,-15.33,;4.75,-14.58,;4.77,-13.04,;3.44,-12.26,;2.1,-13.01,;-2.48,-14.47,;-4.03,-14.5,)| Show InChI InChI=1S/C22H20F3N3O3/c23-22(24,25)30-16-6-7-17-18(12-16)27-19(26-17)14-8-10-21(11-9-14)13-28(20(29)31-21)15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2,(H,26,27)/t14-,21- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.26E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50417404
(CHEMBL1289609)Show SMILES Cc1cccc(n1)N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(OC(F)(F)F)cc3[nH]2)OC1=O |r,wU:9.32,wD:12.16,(4.72,-25.12,;4.71,-26.66,;6.04,-27.44,;6.02,-28.99,;4.68,-29.74,;3.36,-28.95,;3.37,-27.42,;2.02,-29.7,;.63,-29.06,;-.42,-30.2,;-1.16,-31.54,;-2.7,-31.58,;-3.49,-30.26,;-2.76,-28.91,;-1.22,-28.88,;-5.03,-30.29,;-5.91,-31.56,;-7.39,-31.12,;-8.71,-31.92,;-10.06,-31.19,;-10.09,-29.64,;-11.46,-28.9,;-11.48,-27.37,;-12.84,-26.63,;-10.17,-26.56,;-11.44,-25.82,;-8.78,-28.84,;-7.43,-29.57,;-5.97,-29.06,;.34,-31.53,;1.85,-31.23,;2.98,-32.28,)| Show InChI InChI=1S/C22H21F3N4O3/c1-13-3-2-4-18(26-13)29-12-21(32-20(29)30)9-7-14(8-10-21)19-27-16-6-5-15(11-17(16)28-19)31-22(23,24)25/h2-6,11,14H,7-10,12H2,1H3,(H,27,28)/t14-,21- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.58E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50417408
(CHEMBL1289503)Show SMILES FC(F)(F)Oc1ccc2nc([nH]c2c1)[C@H]1CC[C@@]2(CN(C(=O)O2)c2ccccn2)CC1 |r,wU:17.24,wD:14.15,(27.51,-20,;28.86,-20.74,;30.17,-19.93,;28.9,-19.19,;28.9,-22.27,;30.25,-23.01,;30.28,-24.56,;31.63,-25.29,;32.95,-24.49,;34.43,-24.93,;35.31,-23.66,;34.37,-22.43,;32.91,-22.94,;31.56,-22.21,;36.84,-23.63,;37.64,-24.95,;39.18,-24.92,;39.92,-23.57,;40.97,-22.43,;42.36,-23.07,;42.19,-24.6,;43.32,-25.65,;40.68,-24.9,;43.7,-22.32,;45.02,-23.11,;46.36,-22.36,;46.38,-20.81,;45.05,-20.03,;43.71,-20.79,;39.12,-22.25,;37.58,-22.28,)| Show InChI InChI=1S/C21H19F3N4O3/c22-21(23,24)30-14-4-5-15-16(11-14)27-18(26-15)13-6-8-20(9-7-13)12-28(19(29)31-20)17-3-1-2-10-25-17/h1-5,10-11,13H,6-9,12H2,(H,26,27)/t13-,20- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50417402
(CHEMBL1289820)Show SMILES FC(F)(F)c1ccc2nc([nH]c2c1)[C@H]1CC[C@@]2(CN(C(=O)O2)c2ccccc2)CC1 |r,wU:16.23,wD:13.14,(28.53,-36.29,;28.56,-37.83,;27.25,-38.63,;27.22,-37.06,;29.91,-38.57,;29.95,-40.11,;31.3,-40.85,;32.61,-40.05,;34.1,-40.49,;34.98,-39.22,;34.04,-37.99,;32.58,-38.5,;31.22,-37.77,;36.51,-39.19,;37.31,-40.51,;38.84,-40.47,;39.59,-39.12,;40.63,-37.99,;42.03,-38.63,;41.86,-40.16,;42.99,-41.2,;40.35,-40.46,;43.37,-37.88,;44.69,-38.67,;46.03,-37.91,;46.05,-36.37,;44.71,-35.59,;43.38,-36.35,;38.79,-37.81,;37.24,-37.84,)| Show InChI InChI=1S/C22H20F3N3O2/c23-22(24,25)15-6-7-17-18(12-15)27-19(26-17)14-8-10-21(11-9-14)13-28(20(29)30-21)16-4-2-1-3-5-16/h1-7,12,14H,8-11,13H2,(H,26,27)/t14-,21- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50417403
(CHEMBL1290038)Show SMILES Fc1ccc(cc1)N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(cc3[nH]2)C#N)OC1=O |r,wU:9.29,wD:12.16,(8.45,-40.09,;7.11,-40.85,;7.09,-42.39,;5.75,-43.14,;4.42,-42.35,;4.44,-40.82,;5.77,-40.06,;3.09,-43.11,;1.69,-42.46,;.65,-43.6,;-.1,-44.95,;-1.63,-44.98,;-2.43,-43.66,;-1.7,-42.31,;-.15,-42.28,;-3.96,-43.69,;-4.85,-44.97,;-6.33,-44.52,;-7.64,-45.33,;-8.99,-44.59,;-9.03,-43.05,;-7.72,-42.24,;-6.37,-42.98,;-4.9,-42.46,;-10.38,-42.31,;-11.72,-41.54,;1.41,-44.94,;2.91,-44.64,;4.05,-45.68,)| Show InChI InChI=1S/C22H19FN4O2/c23-16-2-4-17(5-3-16)27-13-22(29-21(27)28)9-7-15(8-10-22)20-25-18-6-1-14(12-24)11-19(18)26-20/h1-6,11,15H,7-10,13H2,(H,25,26)/t15-,22- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >2.51E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50417393
(CHEMBL1289610)Show SMILES Cc1ncccc1N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(OC(F)(F)F)cc3[nH]2)OC1=O |r,wU:9.32,wD:12.16,(21.92,-28.06,;23.25,-28.84,;24.59,-28.08,;25.92,-28.86,;25.9,-30.4,;24.56,-31.16,;23.24,-30.37,;21.9,-31.12,;20.5,-30.48,;19.46,-31.62,;18.71,-32.97,;17.18,-33,;16.38,-31.68,;17.11,-30.33,;18.66,-30.3,;14.85,-31.71,;13.97,-32.98,;12.48,-32.54,;11.17,-33.34,;9.81,-32.61,;9.78,-31.06,;8.43,-30.32,;8.39,-28.78,;7.04,-28.05,;9.71,-27.98,;8.43,-27.24,;11.09,-30.26,;12.44,-30.99,;13.91,-30.48,;20.22,-32.95,;21.73,-32.65,;22.86,-33.7,)| Show InChI InChI=1S/C22H21F3N4O3/c1-13-18(3-2-10-26-13)29-12-21(32-20(29)30)8-6-14(7-9-21)19-27-16-5-4-15(11-17(16)28-19)31-22(23,24)25/h2-5,10-11,14H,6-9,12H2,1H3,(H,27,28)/t14-,21- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >2.51E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50417406
(CHEMBL1290037)Show SMILES O=C1O[C@@]2(CN1c1ccccc1)CC[C@@H](CC2)c1nc2ccc(cc2[nH]1)C#N |r,wU:3.2,wD:14.19,(44.12,-48.11,;42.99,-47.06,;41.48,-47.37,;40.72,-46.03,;41.77,-44.89,;43.17,-45.54,;44.5,-44.78,;45.83,-45.57,;47.17,-44.82,;47.18,-43.28,;45.85,-42.49,;44.51,-43.25,;39.98,-47.38,;38.45,-47.41,;37.65,-46.09,;38.38,-44.74,;39.92,-44.71,;36.11,-46.12,;35.23,-47.4,;33.75,-46.95,;32.43,-47.76,;31.08,-47.02,;31.05,-45.47,;32.36,-44.67,;33.71,-45.4,;35.17,-44.89,;29.7,-44.74,;28.35,-43.96,)| Show InChI InChI=1S/C22H20N4O2/c23-13-15-6-7-18-19(12-15)25-20(24-18)16-8-10-22(11-9-16)14-26(21(27)28-22)17-4-2-1-3-5-17/h1-7,12,16H,8-11,14H2,(H,24,25)/t16-,22- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >2.51E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50417397
(CHEMBL1290147)Show SMILES O=C1O[C@@]2(CN1c1ccccn1)CC[C@@H](CC2)c1nc2ccc(cc2[nH]1)C#N |r,wU:3.2,wD:14.19,(25.34,-47.26,;24.21,-46.22,;22.7,-46.52,;21.94,-45.18,;22.99,-44.05,;24.39,-44.69,;25.72,-43.94,;27.05,-44.72,;28.39,-43.97,;28.4,-42.43,;27.07,-41.65,;25.74,-42.4,;21.2,-46.53,;19.67,-46.56,;18.87,-45.25,;19.6,-43.89,;21.15,-43.86,;17.33,-45.27,;16.45,-46.55,;14.97,-46.11,;13.66,-46.91,;12.31,-46.17,;12.27,-44.63,;13.58,-43.83,;14.93,-44.56,;16.39,-44.04,;10.92,-43.89,;9.58,-43.12,)| Show InChI InChI=1S/C21H19N5O2/c22-12-14-4-5-16-17(11-14)25-19(24-16)15-6-8-21(9-7-15)13-26(20(27)28-21)18-3-1-2-10-23-18/h1-5,10-11,15H,6-9,13H2,(H,24,25)/t15-,21- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >2.51E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50417395
(CHEMBL1289715)Show SMILES FC(F)(F)Oc1ccc2nc([nH]c2c1)[C@H]1CC[C@@]2(CN(C(=O)O2)c2cccnc2)CC1 |r,wU:17.24,wD:14.15,(-12.77,-33.88,;-11.41,-34.62,;-10.09,-33.81,;-11.37,-33.07,;-11.39,-36.15,;-10.02,-36.89,;-9.99,-38.43,;-8.64,-39.17,;-7.32,-38.37,;-5.84,-38.81,;-4.96,-37.54,;-5.9,-36.31,;-7.36,-36.82,;-8.71,-36.09,;-3.42,-37.51,;-2.63,-38.83,;-1.09,-38.79,;-.35,-37.45,;.7,-36.31,;2.09,-36.95,;1.92,-38.48,;3.05,-39.52,;.41,-38.78,;3.43,-36.2,;4.75,-36.99,;6.09,-36.23,;6.11,-34.69,;4.78,-33.91,;3.44,-34.67,;-1.15,-36.13,;-2.69,-36.16,)| Show InChI InChI=1S/C21H19F3N4O3/c22-21(23,24)30-15-3-4-16-17(10-15)27-18(26-16)13-5-7-20(8-6-13)12-28(19(29)31-20)14-2-1-9-25-11-14/h1-4,9-11,13H,5-8,12H2,(H,26,27)/t13-,20- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >2.51E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 5
(Homo sapiens (Human)) | BDBM50304300
(CHEMBL595573 | trans-N-[1-(2-fluorophenyl)-3-pyraz...)Show SMILES Fc1ccccc1-n1ccc(NC(=O)[C@H]2CC[C@@]3(CC2)OC(=O)c2ccncc32)n1 |r,wU:17.21,wD:14.14,(16.87,-28.98,;15.54,-29.75,;15.54,-31.28,;14.2,-32.06,;12.87,-31.29,;12.87,-29.75,;14.21,-28.98,;14.21,-27.45,;15.45,-26.55,;14.98,-25.08,;13.44,-25.08,;12.53,-23.84,;10.99,-23.84,;10.22,-22.5,;10.22,-25.17,;8.68,-25.17,;7.91,-26.5,;8.68,-27.83,;10.22,-27.83,;10.99,-26.5,;9.6,-29.09,;8.69,-30.34,;9.16,-31.81,;7.21,-29.86,;5.88,-30.63,;4.55,-29.86,;4.55,-28.32,;5.88,-27.55,;7.21,-28.31,;12.96,-26.54,)| Show InChI InChI=1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)/t14-,22- | KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.26 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417387
(CHEMBL1289386)Show SMILES Fc1ccc(cc1)N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(OC(F)(F)F)cc3[nH]2)OC1=O |r,wU:9.32,wD:12.16,(48.29,-13.3,;46.95,-14.06,;46.93,-15.6,;45.59,-16.35,;44.26,-15.57,;44.28,-14.03,;45.61,-13.28,;42.93,-16.32,;41.53,-15.68,;40.48,-16.81,;39.74,-18.16,;38.21,-18.19,;37.41,-16.88,;38.14,-15.53,;39.68,-15.5,;35.87,-16.91,;34.99,-18.18,;33.51,-17.74,;32.19,-18.54,;30.84,-17.8,;30.81,-16.26,;29.46,-15.52,;29.42,-13.98,;28.07,-13.24,;30.74,-13.18,;29.46,-12.44,;32.12,-15.46,;33.47,-16.19,;34.93,-15.67,;41.24,-18.15,;42.75,-17.85,;43.88,-18.89,)| Show InChI InChI=1S/C22H19F4N3O3/c23-14-1-3-15(4-2-14)29-12-21(32-20(29)30)9-7-13(8-10-21)19-27-17-6-5-16(11-18(17)28-19)31-22(24,25)26/h1-6,11,13H,7-10,12H2,(H,27,28)/t13-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 794 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide in human ERG expressed in CHO cells |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417389
(CHEMBL1290707)Show SMILES O=C1OC2(CN1c1ccccc1)CCN(CC2)c1nc2ccccc2[nH]1 Show InChI InChI=1S/C20H20N4O2/c25-19-24(15-6-2-1-3-7-15)14-20(26-19)10-12-23(13-11-20)18-21-16-8-4-5-9-17(16)22-18/h1-9H,10-14H2,(H,21,22) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide in human ERG expressed in CHO cells |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417403
(CHEMBL1290038)Show SMILES Fc1ccc(cc1)N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(cc3[nH]2)C#N)OC1=O |r,wU:9.29,wD:12.16,(8.45,-40.09,;7.11,-40.85,;7.09,-42.39,;5.75,-43.14,;4.42,-42.35,;4.44,-40.82,;5.77,-40.06,;3.09,-43.11,;1.69,-42.46,;.65,-43.6,;-.1,-44.95,;-1.63,-44.98,;-2.43,-43.66,;-1.7,-42.31,;-.15,-42.28,;-3.96,-43.69,;-4.85,-44.97,;-6.33,-44.52,;-7.64,-45.33,;-8.99,-44.59,;-9.03,-43.05,;-7.72,-42.24,;-6.37,-42.98,;-4.9,-42.46,;-10.38,-42.31,;-11.72,-41.54,;1.41,-44.94,;2.91,-44.64,;4.05,-45.68,)| Show InChI InChI=1S/C22H19FN4O2/c23-16-2-4-17(5-3-16)27-13-22(29-21(27)28)9-7-15(8-10-22)20-25-18-6-1-14(12-24)11-19(18)26-20/h1-6,11,15H,7-10,13H2,(H,25,26)/t15-,22- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.58E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide in human ERG expressed in CHO cells |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417391
(CHEMBL1290706)Show SMILES FC(F)(F)c1ccc2nc([nH]c2c1)N1CCC2(CN(C(=O)O2)c2ccccc2)CC1 Show InChI InChI=1S/C21H19F3N4O2/c22-21(23,24)14-6-7-16-17(12-14)26-18(25-16)27-10-8-20(9-11-27)13-28(19(29)30-20)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide in human ERG expressed in CHO cells |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417404
(CHEMBL1289609)Show SMILES Cc1cccc(n1)N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(OC(F)(F)F)cc3[nH]2)OC1=O |r,wU:9.32,wD:12.16,(4.72,-25.12,;4.71,-26.66,;6.04,-27.44,;6.02,-28.99,;4.68,-29.74,;3.36,-28.95,;3.37,-27.42,;2.02,-29.7,;.63,-29.06,;-.42,-30.2,;-1.16,-31.54,;-2.7,-31.58,;-3.49,-30.26,;-2.76,-28.91,;-1.22,-28.88,;-5.03,-30.29,;-5.91,-31.56,;-7.39,-31.12,;-8.71,-31.92,;-10.06,-31.19,;-10.09,-29.64,;-11.46,-28.9,;-11.48,-27.37,;-12.84,-26.63,;-10.17,-26.56,;-11.44,-25.82,;-8.78,-28.84,;-7.43,-29.57,;-5.97,-29.06,;.34,-31.53,;1.85,-31.23,;2.98,-32.28,)| Show InChI InChI=1S/C22H21F3N4O3/c1-13-3-2-4-18(26-13)29-12-21(32-20(29)30)9-7-14(8-10-21)19-27-16-6-5-15(11-17(16)28-19)31-22(23,24)25/h2-6,11,14H,7-10,12H2,1H3,(H,27,28)/t14-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide in human ERG expressed in CHO cells |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417405
(CHEMBL1289267)Show SMILES FC(F)(F)Oc1ccc2nc([nH]c2c1)[C@H]1CC[C@@]2(CN(C(=O)O2)c2ccccc2)CC1 |r,wU:17.24,wD:14.15,(-14.1,-12.22,;-12.74,-12.96,;-11.43,-12.16,;-12.7,-11.42,;-12.72,-14.5,;-11.36,-15.24,;-11.32,-16.78,;-9.97,-17.52,;-8.66,-16.71,;-7.17,-17.16,;-6.29,-15.88,;-7.23,-14.65,;-8.69,-15.17,;-10.04,-14.44,;-4.76,-15.85,;-3.96,-17.17,;-2.43,-17.14,;-1.69,-15.79,;-.64,-14.66,;.76,-15.3,;.58,-16.83,;1.71,-17.87,;-.93,-17.13,;2.09,-14.55,;3.41,-15.33,;4.75,-14.58,;4.77,-13.04,;3.44,-12.26,;2.1,-13.01,;-2.48,-14.47,;-4.03,-14.5,)| Show InChI InChI=1S/C22H20F3N3O3/c23-22(24,25)30-16-6-7-17-18(12-16)27-19(26-17)14-8-10-21(11-9-14)13-28(20(29)31-21)15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2,(H,26,27)/t14-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.51E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide in human ERG expressed in CHO cells |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417408
(CHEMBL1289503)Show SMILES FC(F)(F)Oc1ccc2nc([nH]c2c1)[C@H]1CC[C@@]2(CN(C(=O)O2)c2ccccn2)CC1 |r,wU:17.24,wD:14.15,(27.51,-20,;28.86,-20.74,;30.17,-19.93,;28.9,-19.19,;28.9,-22.27,;30.25,-23.01,;30.28,-24.56,;31.63,-25.29,;32.95,-24.49,;34.43,-24.93,;35.31,-23.66,;34.37,-22.43,;32.91,-22.94,;31.56,-22.21,;36.84,-23.63,;37.64,-24.95,;39.18,-24.92,;39.92,-23.57,;40.97,-22.43,;42.36,-23.07,;42.19,-24.6,;43.32,-25.65,;40.68,-24.9,;43.7,-22.32,;45.02,-23.11,;46.36,-22.36,;46.38,-20.81,;45.05,-20.03,;43.71,-20.79,;39.12,-22.25,;37.58,-22.28,)| Show InChI InChI=1S/C21H19F3N4O3/c22-21(23,24)30-14-4-5-15-16(11-14)27-18(26-15)13-6-8-20(9-7-13)12-28(19(29)31-20)17-3-1-2-10-25-17/h1-5,10-11,13H,6-9,12H2,(H,26,27)/t13-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.51E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide in human ERG expressed in CHO cells |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417399
(CHEMBL1289936)Show SMILES FC(F)(F)c1ccc2nc([nH]c2c1)[C@H]1CC[C@@]2(CN(C(=O)O2)c2ccccn2)CC1 |r,wU:16.23,wD:13.14,(-11.58,-41.95,;-11.55,-43.49,;-12.86,-44.29,;-12.88,-42.71,;-10.19,-44.22,;-10.15,-45.77,;-8.8,-46.5,;-7.49,-45.7,;-6,-46.14,;-5.12,-44.87,;-6.06,-43.64,;-7.52,-44.15,;-8.88,-43.42,;-3.59,-44.84,;-2.79,-46.16,;-1.26,-46.13,;-.51,-44.78,;.53,-43.64,;1.93,-44.28,;1.75,-45.81,;2.89,-46.86,;.25,-46.11,;3.26,-43.53,;4.59,-44.32,;5.93,-43.57,;5.95,-42.03,;4.61,-41.24,;3.28,-42,;-1.31,-43.46,;-2.86,-43.49,)| Show InChI InChI=1S/C21H19F3N4O2/c22-21(23,24)14-4-5-15-16(11-14)27-18(26-15)13-6-8-20(9-7-13)12-28(19(29)30-20)17-3-1-2-10-25-17/h1-5,10-11,13H,6-9,12H2,(H,26,27)/t13-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.98E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide in human ERG expressed in CHO cells |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417388
(CHEMBL1289714)Show SMILES Fc1cccc(n1)N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(OC(F)(F)F)cc3[nH]2)OC1=O |r,wU:9.32,wD:12.16,(45.18,-25.24,;45.16,-26.78,;46.5,-27.56,;46.48,-29.1,;45.14,-29.86,;43.82,-29.07,;43.83,-27.54,;42.48,-29.82,;41.08,-29.18,;40.04,-30.32,;39.29,-31.66,;37.76,-31.7,;36.96,-30.38,;37.69,-29.03,;39.24,-29,;35.43,-30.41,;34.55,-31.68,;33.06,-31.24,;31.75,-32.04,;30.4,-31.3,;30.36,-29.76,;29.01,-29.02,;28.98,-27.48,;27.62,-26.75,;30.29,-26.68,;29.02,-25.94,;31.67,-28.96,;33.03,-29.69,;34.49,-29.18,;40.8,-31.65,;42.31,-31.35,;43.44,-32.39,)| Show InChI InChI=1S/C21H18F4N4O3/c22-16-2-1-3-17(28-16)29-11-20(32-19(29)30)8-6-12(7-9-20)18-26-14-5-4-13(10-15(14)27-18)31-21(23,24)25/h1-5,10,12H,6-9,11H2,(H,26,27)/t12-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.98E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide in human ERG expressed in CHO cells |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417402
(CHEMBL1289820)Show SMILES FC(F)(F)c1ccc2nc([nH]c2c1)[C@H]1CC[C@@]2(CN(C(=O)O2)c2ccccc2)CC1 |r,wU:16.23,wD:13.14,(28.53,-36.29,;28.56,-37.83,;27.25,-38.63,;27.22,-37.06,;29.91,-38.57,;29.95,-40.11,;31.3,-40.85,;32.61,-40.05,;34.1,-40.49,;34.98,-39.22,;34.04,-37.99,;32.58,-38.5,;31.22,-37.77,;36.51,-39.19,;37.31,-40.51,;38.84,-40.47,;39.59,-39.12,;40.63,-37.99,;42.03,-38.63,;41.86,-40.16,;42.99,-41.2,;40.35,-40.46,;43.37,-37.88,;44.69,-38.67,;46.03,-37.91,;46.05,-36.37,;44.71,-35.59,;43.38,-36.35,;38.79,-37.81,;37.24,-37.84,)| Show InChI InChI=1S/C22H20F3N3O2/c23-22(24,25)15-6-7-17-18(12-15)27-19(26-17)14-8-10-21(11-9-14)13-28(20(29)30-21)16-4-2-1-3-5-16/h1-7,12,14H,8-11,13H2,(H,26,27)/t14-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.98E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide in human ERG expressed in CHO cells |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417386
(CHEMBL1289268)Show SMILES Fc1ccccc1N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(OC(F)(F)F)cc3[nH]2)OC1=O |r,wU:9.32,wD:12.16,(21.81,-13.52,;23.13,-14.3,;24.47,-13.55,;25.8,-14.33,;25.78,-15.87,;24.44,-16.62,;23.12,-15.84,;21.78,-16.59,;20.39,-15.95,;19.34,-17.08,;18.6,-18.43,;17.06,-18.46,;16.27,-17.15,;17,-15.79,;18.54,-15.76,;14.73,-17.18,;13.85,-18.45,;12.37,-18.01,;11.05,-18.81,;9.7,-18.07,;9.67,-16.53,;8.32,-15.79,;8.28,-14.25,;6.93,-13.51,;9.59,-13.45,;8.32,-12.71,;10.98,-15.73,;12.33,-16.46,;13.79,-15.94,;20.1,-18.42,;21.61,-18.12,;22.74,-19.16,)| Show InChI InChI=1S/C22H19F4N3O3/c23-15-3-1-2-4-18(15)29-12-21(32-20(29)30)9-7-13(8-10-21)19-27-16-6-5-14(11-17(16)28-19)31-22(24,25)26/h1-6,11,13H,7-10,12H2,(H,27,28)/t13-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.31E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide in human ERG expressed in CHO cells |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417395
(CHEMBL1289715)Show SMILES FC(F)(F)Oc1ccc2nc([nH]c2c1)[C@H]1CC[C@@]2(CN(C(=O)O2)c2cccnc2)CC1 |r,wU:17.24,wD:14.15,(-12.77,-33.88,;-11.41,-34.62,;-10.09,-33.81,;-11.37,-33.07,;-11.39,-36.15,;-10.02,-36.89,;-9.99,-38.43,;-8.64,-39.17,;-7.32,-38.37,;-5.84,-38.81,;-4.96,-37.54,;-5.9,-36.31,;-7.36,-36.82,;-8.71,-36.09,;-3.42,-37.51,;-2.63,-38.83,;-1.09,-38.79,;-.35,-37.45,;.7,-36.31,;2.09,-36.95,;1.92,-38.48,;3.05,-39.52,;.41,-38.78,;3.43,-36.2,;4.75,-36.99,;6.09,-36.23,;6.11,-34.69,;4.78,-33.91,;3.44,-34.67,;-1.15,-36.13,;-2.69,-36.16,)| Show InChI InChI=1S/C21H19F3N4O3/c22-21(23,24)30-15-3-4-16-17(10-15)27-18(26-16)13-5-7-20(8-6-13)12-28(19(29)31-20)14-2-1-9-25-11-14/h1-4,9-11,13H,5-8,12H2,(H,26,27)/t13-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.94E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide in human ERG expressed in CHO cells |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417406
(CHEMBL1290037)Show SMILES O=C1O[C@@]2(CN1c1ccccc1)CC[C@@H](CC2)c1nc2ccc(cc2[nH]1)C#N |r,wU:3.2,wD:14.19,(44.12,-48.11,;42.99,-47.06,;41.48,-47.37,;40.72,-46.03,;41.77,-44.89,;43.17,-45.54,;44.5,-44.78,;45.83,-45.57,;47.17,-44.82,;47.18,-43.28,;45.85,-42.49,;44.51,-43.25,;39.98,-47.38,;38.45,-47.41,;37.65,-46.09,;38.38,-44.74,;39.92,-44.71,;36.11,-46.12,;35.23,-47.4,;33.75,-46.95,;32.43,-47.76,;31.08,-47.02,;31.05,-45.47,;32.36,-44.67,;33.71,-45.4,;35.17,-44.89,;29.7,-44.74,;28.35,-43.96,)| Show InChI InChI=1S/C22H20N4O2/c23-13-15-6-7-18-19(12-15)25-20(24-18)16-8-10-22(11-9-16)14-26(21(27)28-22)17-4-2-1-3-5-17/h1-7,12,16H,8-11,14H2,(H,24,25)/t16-,22- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide in human ERG expressed in CHO cells |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417397
(CHEMBL1290147)Show SMILES O=C1O[C@@]2(CN1c1ccccn1)CC[C@@H](CC2)c1nc2ccc(cc2[nH]1)C#N |r,wU:3.2,wD:14.19,(25.34,-47.26,;24.21,-46.22,;22.7,-46.52,;21.94,-45.18,;22.99,-44.05,;24.39,-44.69,;25.72,-43.94,;27.05,-44.72,;28.39,-43.97,;28.4,-42.43,;27.07,-41.65,;25.74,-42.4,;21.2,-46.53,;19.67,-46.56,;18.87,-45.25,;19.6,-43.89,;21.15,-43.86,;17.33,-45.27,;16.45,-46.55,;14.97,-46.11,;13.66,-46.91,;12.31,-46.17,;12.27,-44.63,;13.58,-43.83,;14.93,-44.56,;16.39,-44.04,;10.92,-43.89,;9.58,-43.12,)| Show InChI InChI=1S/C21H19N5O2/c22-12-14-4-5-16-17(11-14)25-19(24-16)15-6-8-21(9-7-15)13-26(20(27)28-21)18-3-1-2-10-23-18/h1-5,10-11,15H,6-9,13H2,(H,24,25)/t15-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.26E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide in human ERG expressed in CHO cells |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417396
(CHEMBL1289819)Show SMILES Fc1ncccc1N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(OC(F)(F)F)cc3[nH]2)OC1=O |r,wU:9.32,wD:12.16,(21.99,-34.44,;23.31,-35.22,;24.65,-34.46,;25.98,-35.24,;25.97,-36.79,;24.62,-37.54,;23.3,-36.75,;21.97,-37.5,;20.57,-36.86,;19.52,-38,;18.78,-39.35,;17.24,-39.38,;16.45,-38.06,;17.18,-36.71,;18.72,-36.68,;14.91,-38.09,;14.03,-39.36,;12.55,-38.92,;11.23,-39.72,;9.88,-38.99,;9.85,-37.44,;8.5,-36.7,;8.46,-35.17,;7.11,-34.43,;9.77,-34.36,;8.5,-33.62,;11.16,-36.64,;12.51,-37.37,;13.97,-36.86,;20.28,-39.33,;21.79,-39.03,;22.92,-40.08,)| Show InChI InChI=1S/C21H18F4N4O3/c22-17-16(2-1-9-26-17)29-11-20(32-19(29)30)7-5-12(6-8-20)18-27-14-4-3-13(10-15(14)28-18)31-21(23,24)25/h1-4,9-10,12H,5-8,11H2,(H,27,28)/t12-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.58E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide in human ERG expressed in CHO cells |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50417393
(CHEMBL1289610)Show SMILES Cc1ncccc1N1C[C@@]2(CC[C@@H](CC2)c2nc3ccc(OC(F)(F)F)cc3[nH]2)OC1=O |r,wU:9.32,wD:12.16,(21.92,-28.06,;23.25,-28.84,;24.59,-28.08,;25.92,-28.86,;25.9,-30.4,;24.56,-31.16,;23.24,-30.37,;21.9,-31.12,;20.5,-30.48,;19.46,-31.62,;18.71,-32.97,;17.18,-33,;16.38,-31.68,;17.11,-30.33,;18.66,-30.3,;14.85,-31.71,;13.97,-32.98,;12.48,-32.54,;11.17,-33.34,;9.81,-32.61,;9.78,-31.06,;8.43,-30.32,;8.39,-28.78,;7.04,-28.05,;9.71,-27.98,;8.43,-27.24,;11.09,-30.26,;12.44,-30.99,;13.91,-30.48,;20.22,-32.95,;21.73,-32.65,;22.86,-33.7,)| Show InChI InChI=1S/C22H21F3N4O3/c1-13-18(3-2-10-26-13)29-12-21(32-20(29)30)8-6-14(7-9-21)19-27-16-5-4-15(11-17(16)28-19)31-22(23,24)25/h2-5,10-11,14H,6-9,12H2,1H3,(H,27,28)/t14-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.01E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Displacement of [3H]-dofetilide in human ERG expressed in CHO cells |
Bioorg Med Chem Lett 20: 7120-3 (2010)
Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N |
More data for this
Ligand-Target Pair | |
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