Found 227 hits Enz. Inhib. hit(s) with all data for entry = 50020213 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 |
|---|
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50211341
(5-bromo-6-chloro-N-((1s,4s)-4-(4-(2-isopropoxyphen...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1cnc(Cl)c(Br)c1 |wU:16.17,19.24,(-7.75,-8.21,;-8.54,-9.53,;-10.08,-9.51,;-7.79,-10.88,;-8.57,-12.2,;-10.11,-12.18,;-10.9,-13.51,;-10.14,-14.86,;-8.6,-14.87,;-7.82,-13.55,;-6.29,-13.56,;-5.53,-14.9,;-3.99,-14.92,;-3.21,-13.6,;-3.95,-12.26,;-5.49,-12.24,;-1.67,-13.62,;-.92,-14.97,;.61,-14.99,;1.41,-13.67,;.65,-12.32,;-.89,-12.3,;2.96,-13.7,;3.74,-12.37,;2.41,-11.59,;5.06,-13.14,;4.5,-11.03,;6.05,-11.02,;6.8,-9.68,;6.02,-8.35,;6.78,-7.01,;4.47,-8.37,;3.69,-7.05,;3.72,-9.71,)| Show InChI InChI=1S/C24H32BrClN4O3S/c1-17(2)33-23-6-4-3-5-22(23)30-13-11-29(12-14-30)19-9-7-18(8-10-19)28-34(31,32)20-15-21(25)24(26)27-16-20/h3-6,15-19,28H,7-14H2,1-2H3/t18-,19+ | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1D receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50060964
((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...)Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1 | PDB
Reactome pathway
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| Purchase
CHEMBL
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MCE
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| 0.190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50060964
((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...)Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
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| Purchase
CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1D receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211318
(3-chloro-2-fluoro-N-((1r,4r)-4-(4-(2-isopropoxyphe...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@H]1CC[C@@H](CC1)NS(=O)(=O)c1cccc(Cl)c1F |wU:16.17,wD:19.24,(16.9,6.91,;16.13,5.58,;14.59,5.58,;16.91,4.24,;16.14,2.92,;14.6,2.9,;13.84,1.56,;14.63,.22,;16.16,.24,;16.92,1.58,;18.46,1.58,;19.24,.27,;20.78,.28,;21.54,1.63,;20.77,2.94,;19.23,2.93,;23.08,1.63,;23.84,2.97,;25.38,2.97,;26.16,1.64,;25.39,.31,;23.86,.3,;27.7,1.64,;28.47,2.98,;27.13,3.75,;29.8,2.21,;29.24,4.31,;28.44,5.68,;29.23,7,;30.78,6.98,;31.53,5.64,;33.07,5.64,;30.75,4.31,;31.52,2.98,)| Show InChI InChI=1S/C25H33ClFN3O3S/c1-18(2)33-23-8-4-3-7-22(23)30-16-14-29(15-17-30)20-12-10-19(11-13-20)28-34(31,32)24-9-5-6-21(26)25(24)27/h3-9,18-20,28H,10-17H2,1-2H3/t19-,20- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.560 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50211342
(2,4-dichloro-N-((1s,4s)-4-(4-(2-isopropoxyphenyl)p...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(Cl)cc1Cl |wU:16.17,19.24,(-7.91,-40.14,;-8.67,-41.47,;-10.21,-41.47,;-7.91,-42.8,;-8.67,-44.13,;-10.21,-44.13,;-10.98,-45.46,;-10.21,-46.8,;-8.67,-46.8,;-7.91,-45.46,;-6.37,-45.46,;-5.6,-46.8,;-4.06,-46.8,;-3.29,-45.46,;-4.06,-44.13,;-5.6,-44.13,;-1.75,-45.46,;-.99,-46.8,;.55,-46.8,;1.32,-45.46,;.55,-44.13,;-.99,-44.13,;2.86,-45.46,;3.63,-44.13,;2.3,-43.37,;4.95,-44.91,;4.39,-42.8,;3.63,-41.47,;4.39,-40.14,;5.93,-40.14,;6.7,-38.81,;6.7,-41.47,;5.93,-42.8,;6.7,-44.13,)| Show InChI InChI=1S/C25H33Cl2N3O3S/c1-18(2)33-24-6-4-3-5-23(24)30-15-13-29(14-16-30)21-10-8-20(9-11-21)28-34(31,32)25-12-7-19(26)17-22(25)27/h3-7,12,17-18,20-21,28H,8-11,13-16H2,1-2H3/t20-,21+ | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.640 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1D receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211328
(3-fluoro-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piper...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@H]1CC[C@@H](CC1)NS(=O)(=O)c1cccc(F)c1 |wU:16.17,wD:19.24,(21.3,5.8,;20.52,4.47,;18.98,4.49,;21.27,3.13,;20.48,1.81,;18.95,1.82,;18.16,.5,;18.92,-.85,;20.46,-.86,;21.24,.46,;22.77,.44,;23.53,-.89,;25.07,-.91,;25.85,.41,;25.1,1.75,;23.56,1.76,;27.38,.39,;28.17,1.71,;29.71,1.69,;30.46,.34,;29.67,-.98,;28.14,-.96,;32.02,.31,;32.79,1.64,;31.46,2.41,;34.12,.87,;33.55,2.98,;32.78,4.3,;33.53,5.64,;35.08,5.65,;35.86,4.33,;37.4,4.34,;35.1,2.99,)| Show InChI InChI=1S/C25H34FN3O3S/c1-19(2)32-25-9-4-3-8-24(25)29-16-14-28(15-17-29)22-12-10-21(11-13-22)27-33(30,31)23-7-5-6-20(26)18-23/h3-9,18-19,21-22,27H,10-17H2,1-2H3/t21-,22- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.730 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211320
(2-cyano-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)pipera...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccccc1C#N |wU:16.17,wD:19.24,(-5.68,-16.28,;-6.46,-17.61,;-8,-17.59,;-5.71,-18.95,;-6.5,-20.27,;-8.03,-20.26,;-8.82,-21.58,;-8.06,-22.93,;-6.52,-22.94,;-5.74,-21.62,;-4.21,-21.64,;-3.45,-22.98,;-1.91,-22.99,;-1.13,-21.67,;-1.88,-20.34,;-3.42,-20.32,;.41,-21.69,;1.19,-20.37,;2.73,-20.39,;3.48,-21.74,;2.69,-23.06,;1.16,-23.04,;5.04,-21.77,;5.81,-20.44,;4.48,-19.67,;7.14,-21.21,;6.57,-19.1,;5.8,-17.78,;6.55,-16.44,;8.1,-16.43,;8.88,-17.76,;8.12,-19.09,;8.9,-20.42,;9.68,-21.75,)| Show InChI InChI=1S/C26H34N4O3S/c1-20(2)33-25-9-5-4-8-24(25)30-17-15-29(16-18-30)23-13-11-22(12-14-23)28-34(31,32)26-10-6-3-7-21(26)19-27/h3-10,20,22-23,28H,11-18H2,1-2H3/t22-,23- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.770 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50211356
(5-bromo-N-((1s,4s)-4-(4-(2-isopropoxyphenyl)pipera...)Show SMILES COc1ccc(Br)cc1S(=O)(=O)N[C@H]1CC[C@H](CC1)N1CCN(CC1)c1ccccc1OC(C)C |wU:16.20,13.13,(6.82,.34,;7.59,1.68,;6.82,3.02,;7.59,4.35,;6.82,5.68,;5.28,5.68,;4.51,7.02,;4.51,4.35,;5.28,3.02,;4.51,1.68,;3.17,2.45,;5.84,.91,;3.74,.34,;2.2,.34,;1.43,-.98,;-.11,-.98,;-.88,.34,;-.11,1.68,;1.43,1.68,;-2.42,.34,;-3.2,-.98,;-4.74,-.98,;-5.51,.34,;-4.74,1.68,;-3.2,1.68,;-7.05,.34,;-7.82,-.98,;-9.36,-.98,;-10.13,.34,;-9.36,1.68,;-7.82,1.68,;-7.05,3.02,;-7.82,4.35,;-7.05,5.68,;-9.36,4.35,)| Show InChI InChI=1S/C26H36BrN3O4S/c1-19(2)34-24-7-5-4-6-23(24)30-16-14-29(15-17-30)22-11-9-21(10-12-22)28-35(31,32)26-18-20(27)8-13-25(26)33-3/h4-8,13,18-19,21-22,28H,9-12,14-17H2,1-3H3/t21-,22+ | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1D receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211350
(2-fluoro-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piper...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccccc1F |wU:16.17,wD:19.24,(-6.34,-28.26,;-7.12,-29.59,;-8.66,-29.57,;-6.37,-30.93,;-7.16,-32.25,;-8.7,-32.23,;-9.48,-33.56,;-8.72,-34.91,;-7.18,-34.92,;-6.4,-33.6,;-4.87,-33.62,;-4.11,-34.95,;-2.57,-34.97,;-1.79,-33.65,;-2.54,-32.31,;-4.08,-32.3,;-.26,-33.67,;.53,-32.35,;2.07,-32.37,;2.82,-33.72,;2.03,-35.04,;.5,-35.02,;4.38,-33.75,;5.15,-32.42,;3.82,-31.65,;6.48,-33.19,;5.91,-31.08,;5.14,-29.76,;5.89,-28.42,;7.44,-28.4,;8.22,-29.73,;7.46,-31.07,;8.24,-32.4,)| Show InChI InChI=1S/C25H34FN3O3S/c1-19(2)32-24-9-5-4-8-23(24)29-17-15-28(16-18-29)21-13-11-20(12-14-21)27-33(30,31)25-10-6-3-7-22(25)26/h3-10,19-21,27H,11-18H2,1-2H3/t20-,21- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.880 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211319
(CHEMBL233623 | N-((1r,4r)-4-(4-(2-isopropoxyphenyl...)Show SMILES COc1ccc(C)cc1S(=O)(=O)N[C@H]1CC[C@@H](CC1)N1CCN(CC1)c1ccccc1OC(C)C |wU:16.20,wD:13.13,(32.51,-20.49,;30.97,-20.49,;30.2,-19.15,;30.97,-17.83,;30.2,-16.49,;28.66,-16.49,;27.89,-15.15,;27.89,-17.83,;28.66,-19.15,;27.89,-20.49,;26.56,-19.72,;29.22,-21.26,;27.12,-21.83,;25.58,-21.83,;24.81,-20.49,;23.27,-20.49,;22.5,-21.83,;23.27,-23.15,;24.81,-23.15,;20.96,-21.83,;20.19,-23.15,;18.65,-23.15,;17.88,-21.83,;18.65,-20.49,;20.19,-20.49,;16.34,-21.83,;15.57,-23.15,;14.03,-23.15,;13.26,-21.83,;14.03,-20.49,;15.57,-20.49,;16.34,-19.15,;15.57,-17.83,;16.34,-16.49,;14.03,-17.83,)| Show InChI InChI=1S/C27H39N3O4S/c1-20(2)34-25-8-6-5-7-24(25)30-17-15-29(16-18-30)23-12-10-22(11-13-23)28-35(31,32)27-19-21(3)9-14-26(27)33-4/h5-9,14,19-20,22-23,28H,10-13,15-18H2,1-4H3/t22-,23- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211336
(CHEMBL234422 | N-((1r,4r)-4-(4-(2-isopropoxyphenyl...)Show SMILES COc1ccc(cc1S(=O)(=O)N[C@H]1CC[C@@H](CC1)N1CCN(CC1)c1ccccc1OC(C)C)[N+]([O-])=O |wU:15.19,wD:12.12,(29.55,-22.35,;30.32,-21.01,;29.55,-19.68,;30.32,-18.35,;29.55,-17.01,;28.01,-17.01,;27.24,-18.35,;28.01,-19.68,;27.24,-21.01,;25.9,-20.24,;28.57,-21.78,;26.47,-22.35,;24.93,-22.35,;24.16,-21.01,;22.62,-21.01,;21.85,-22.35,;22.62,-23.68,;24.16,-23.68,;20.31,-22.35,;19.53,-23.68,;17.99,-23.68,;17.22,-22.35,;17.99,-21.01,;19.53,-21.01,;15.68,-22.35,;14.91,-23.68,;13.37,-23.68,;12.6,-22.35,;13.37,-21.01,;14.91,-21.01,;15.68,-19.68,;14.91,-18.35,;15.68,-17.01,;13.37,-18.35,;27.24,-15.67,;28.01,-14.35,;25.7,-15.67,)| Show InChI InChI=1S/C26H36N4O6S/c1-19(2)36-24-7-5-4-6-23(24)29-16-14-28(15-17-29)21-10-8-20(9-11-21)27-37(33,34)26-18-22(30(31)32)12-13-25(26)35-3/h4-7,12-13,18-21,27H,8-11,14-17H2,1-3H3/t20-,21- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211345
(CHEMBL232593 | N-((1r,4r)-4-(4-(2-isopropoxyphenyl...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccccc1[N+]([O-])=O |wU:16.17,wD:19.24,(-5.99,-39.63,;-6.77,-40.96,;-8.31,-40.94,;-6.02,-42.3,;-6.81,-43.62,;-8.35,-43.61,;-9.13,-44.93,;-8.37,-46.28,;-6.83,-46.29,;-6.05,-44.97,;-4.52,-44.99,;-3.76,-46.32,;-2.22,-46.34,;-1.44,-45.02,;-2.19,-43.68,;-3.73,-43.67,;.09,-45.04,;.88,-43.72,;2.42,-43.74,;3.17,-45.09,;2.38,-46.41,;.85,-46.39,;4.73,-45.12,;5.5,-43.79,;4.17,-43.02,;6.83,-44.56,;6.26,-42.45,;5.49,-41.13,;6.24,-39.79,;7.79,-39.78,;8.57,-41.1,;7.81,-42.44,;8.59,-43.78,;7.83,-45.12,;10.13,-43.77,)| Show InChI InChI=1S/C25H34N4O5S/c1-19(2)34-24-9-5-3-7-22(24)28-17-15-27(16-18-28)21-13-11-20(12-14-21)26-35(32,33)25-10-6-4-8-23(25)29(30)31/h3-10,19-21,26H,11-18H2,1-2H3/t20-,21- | PDB
Reactome pathway
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211329
(CHEMBL234649 | N-((1s,4s)-4-(4-(2-isopropoxyphenyl...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)Cc1ccccc1 |wU:16.17,19.24,(-7.57,-30.94,;-8.35,-32.26,;-9.89,-32.24,;-7.6,-33.6,;-8.39,-34.93,;-9.92,-34.91,;-10.71,-36.24,;-9.95,-37.58,;-8.41,-37.59,;-7.63,-36.27,;-6.1,-36.29,;-5.34,-37.63,;-3.8,-37.65,;-3.02,-36.33,;-3.77,-34.99,;-5.31,-34.97,;-1.48,-36.35,;-.73,-37.69,;.8,-37.71,;1.59,-36.39,;.84,-35.05,;-.7,-35.02,;3.15,-36.43,;3.92,-35.1,;2.59,-34.32,;5.25,-35.86,;4.68,-33.76,;6.22,-33.74,;7,-35.07,;8.54,-35.06,;9.3,-33.72,;8.51,-32.39,;6.97,-32.41,)| Show InChI InChI=1S/C26H37N3O3S/c1-21(2)32-26-11-7-6-10-25(26)29-18-16-28(17-19-29)24-14-12-23(13-15-24)27-33(30,31)20-22-8-4-3-5-9-22/h3-11,21,23-24,27H,12-20H2,1-2H3/t23-,24+ | PDB
Reactome pathway
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| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211346
(4-fluoro-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piper...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(F)cc1 |wU:16.17,wD:19.24,(16.2,-15.13,;15.43,-16.47,;13.89,-16.47,;16.21,-17.8,;15.44,-19.13,;13.9,-19.14,;13.14,-20.48,;13.92,-21.81,;15.46,-21.8,;16.22,-20.47,;17.75,-20.46,;18.53,-21.79,;20.07,-21.78,;20.83,-20.45,;20.06,-19.12,;18.52,-19.13,;22.37,-20.44,;23.13,-19.11,;24.67,-19.11,;25.44,-20.44,;24.67,-21.77,;23.14,-21.78,;27,-20.45,;27.75,-19.11,;26.41,-18.35,;29.09,-19.85,;28.49,-17.75,;30.04,-17.72,;30.78,-16.37,;29.97,-15.05,;30.71,-13.7,;28.43,-15.1,;27.7,-16.45,)| Show InChI InChI=1S/C25H34FN3O3S/c1-19(2)32-25-6-4-3-5-24(25)29-17-15-28(16-18-29)22-11-9-21(10-12-22)27-33(30,31)23-13-7-20(26)8-14-23/h3-8,13-14,19,21-22,27H,9-12,15-18H2,1-2H3/t21-,22- | PDB
Reactome pathway
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| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50211357
(CHEMBL233592 | N-((1s,4s)-4-(4-(2-isopropoxyphenyl...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1cccc(c1)C(F)(F)F |wU:16.17,19.24,(-7.37,-6.15,;-8.14,-7.48,;-9.68,-7.48,;-7.37,-8.81,;-8.14,-10.15,;-9.67,-10.15,;-10.44,-11.49,;-9.66,-12.82,;-8.13,-12.81,;-7.36,-11.48,;-5.83,-11.48,;-5.05,-12.81,;-3.51,-12.8,;-2.75,-11.47,;-3.52,-10.15,;-5.06,-10.15,;-1.22,-11.47,;-.45,-12.81,;1.09,-12.81,;1.86,-11.48,;1.09,-10.14,;-.45,-10.14,;3.42,-11.49,;4.18,-10.15,;2.83,-9.39,;5.51,-10.9,;4.92,-8.8,;4.13,-7.49,;4.86,-6.14,;6.41,-6.1,;7.21,-7.42,;6.47,-8.77,;8.75,-7.39,;10.28,-7.37,;8.72,-5.85,;8.78,-8.93,)| Show InChI InChI=1S/C26H34F3N3O3S/c1-19(2)35-25-9-4-3-8-24(25)32-16-14-31(15-17-32)22-12-10-21(11-13-22)30-36(33,34)23-7-5-6-20(18-23)26(27,28)29/h3-9,18-19,21-22,30H,10-17H2,1-2H3/t21-,22+ | Reactome pathway
KEGG
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| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1D receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211323
(3-chloro-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piper...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(C)c(Cl)c1 |wU:16.17,wD:19.24,(14.8,-27.45,;14.03,-28.79,;12.49,-28.79,;14.8,-30.12,;14.03,-31.47,;12.49,-31.47,;11.72,-32.8,;12.5,-34.13,;14.02,-34.13,;14.8,-32.8,;16.35,-32.8,;17.11,-34.13,;18.66,-34.13,;19.43,-32.8,;18.67,-31.47,;17.13,-31.47,;20.98,-32.8,;21.75,-31.46,;23.29,-31.47,;24.05,-32.8,;23.28,-34.13,;21.75,-34.13,;25.61,-32.8,;26.37,-31.47,;25.04,-30.71,;27.72,-32.25,;27.14,-30.14,;26.38,-28.79,;27.14,-27.47,;28.67,-27.47,;29.45,-26.11,;29.44,-28.79,;30.99,-28.79,;28.67,-30.14,)| Show InChI InChI=1S/C26H36ClN3O3S/c1-19(2)33-26-7-5-4-6-25(26)30-16-14-29(15-17-30)22-11-9-21(10-12-22)28-34(31,32)23-13-8-20(3)24(27)18-23/h4-8,13,18-19,21-22,28H,9-12,14-17H2,1-3H3/t21-,22- | PDB
Reactome pathway
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| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50211327
(4-chloro-2-fluoro-N-((1s,4s)-4-(4-(2-isopropoxyphe...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(Cl)cc1F |wU:16.17,19.24,(-9.41,-5.91,;-10.19,-7.23,;-11.73,-7.21,;-9.44,-8.57,;-10.23,-9.9,;-11.76,-9.88,;-12.57,-11.21,;-11.8,-12.55,;-10.25,-12.57,;-9.48,-11.24,;-7.95,-11.26,;-7.18,-12.6,;-5.64,-12.62,;-4.87,-11.3,;-5.61,-9.96,;-7.15,-9.94,;-3.33,-11.32,;-2.58,-12.66,;-1.04,-12.69,;-.26,-11.36,;-1,-10.02,;-2.55,-9.99,;1.3,-11.4,;2.08,-10.07,;.74,-9.29,;3.4,-10.83,;2.83,-8.72,;2.06,-7.41,;2.81,-6.07,;4.36,-6.05,;5.12,-4.71,;5.14,-7.38,;4.38,-8.72,;5.16,-10.05,)| Show InChI InChI=1S/C25H33ClFN3O3S/c1-18(2)33-24-6-4-3-5-23(24)30-15-13-29(14-16-30)21-10-8-20(9-11-21)28-34(31,32)25-12-7-19(26)17-22(25)27/h3-7,12,17-18,20-21,28H,8-11,13-16H2,1-2H3/t20-,21+ | Reactome pathway
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| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1D receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211356
(5-bromo-N-((1s,4s)-4-(4-(2-isopropoxyphenyl)pipera...)Show SMILES COc1ccc(Br)cc1S(=O)(=O)N[C@H]1CC[C@H](CC1)N1CCN(CC1)c1ccccc1OC(C)C |wU:16.20,13.13,(6.82,.34,;7.59,1.68,;6.82,3.02,;7.59,4.35,;6.82,5.68,;5.28,5.68,;4.51,7.02,;4.51,4.35,;5.28,3.02,;4.51,1.68,;3.17,2.45,;5.84,.91,;3.74,.34,;2.2,.34,;1.43,-.98,;-.11,-.98,;-.88,.34,;-.11,1.68,;1.43,1.68,;-2.42,.34,;-3.2,-.98,;-4.74,-.98,;-5.51,.34,;-4.74,1.68,;-3.2,1.68,;-7.05,.34,;-7.82,-.98,;-9.36,-.98,;-10.13,.34,;-9.36,1.68,;-7.82,1.68,;-7.05,3.02,;-7.82,4.35,;-7.05,5.68,;-9.36,4.35,)| Show InChI InChI=1S/C26H36BrN3O4S/c1-19(2)34-24-7-5-4-6-23(24)30-16-14-29(15-17-30)22-11-9-21(10-12-22)28-35(31,32)26-18-20(27)8-13-25(26)33-3/h4-8,13,18-19,21-22,28H,9-12,14-17H2,1-3H3/t21-,22+ | PDB
Reactome pathway
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211348
(2,4-dichloro-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)p...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(Cl)cc1Cl |wU:16.17,wD:19.24,(14.12,-38.4,;13.35,-39.73,;11.81,-39.73,;14.12,-41.06,;13.35,-42.39,;11.81,-42.39,;11.05,-43.72,;11.81,-45.06,;13.35,-45.06,;14.12,-43.72,;15.66,-43.72,;16.43,-45.06,;17.97,-45.06,;18.73,-43.72,;17.97,-42.39,;16.43,-42.39,;20.27,-43.72,;21.04,-42.39,;22.58,-42.39,;23.34,-43.72,;22.58,-45.06,;21.04,-45.06,;24.88,-43.72,;25.65,-42.39,;24.32,-41.62,;26.98,-43.17,;26.42,-41.06,;25.65,-39.73,;26.42,-38.4,;27.96,-38.4,;28.72,-37.06,;28.72,-39.73,;27.96,-41.06,;28.72,-42.39,)| Show InChI InChI=1S/C25H33Cl2N3O3S/c1-18(2)33-24-6-4-3-5-23(24)30-15-13-29(14-16-30)21-10-8-20(9-11-21)28-34(31,32)25-12-7-19(26)17-22(25)27/h3-7,12,17-18,20-21,28H,8-11,13-16H2,1-2H3/t20-,21- | PDB
Reactome pathway
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50211358
(CHEMBL234232 | N-((1r,4r)-4-(4-(2-isopropoxyphenyl...)Show SMILES COc1ccc(cc1S(=O)(=O)N[C@H]1CC[C@@H](CC1)N1CCN(CC1)c1ccccc1OC(C)C)C(F)(F)F |wU:15.19,wD:12.12,(30.26,-10.98,;31.03,-9.65,;30.26,-8.31,;31.03,-6.97,;30.26,-5.64,;28.72,-5.64,;27.95,-6.97,;28.72,-8.31,;27.95,-9.65,;26.6,-8.87,;29.28,-10.42,;27.18,-10.98,;25.63,-10.98,;24.86,-9.65,;23.32,-9.65,;22.55,-10.98,;23.32,-12.32,;24.86,-12.32,;21,-10.98,;20.24,-12.32,;18.69,-12.32,;17.92,-10.98,;18.69,-9.65,;20.24,-9.65,;16.38,-10.98,;15.61,-12.32,;14.06,-12.32,;13.29,-10.98,;14.06,-9.65,;15.61,-9.65,;16.38,-8.31,;15.61,-6.97,;16.38,-5.64,;14.06,-6.97,;27.95,-4.3,;27.18,-2.96,;26.6,-5.07,;29.28,-3.53,)| Show InChI InChI=1S/C27H36F3N3O4S/c1-19(2)37-24-7-5-4-6-23(24)33-16-14-32(15-17-33)22-11-9-21(10-12-22)31-38(34,35)26-18-20(27(28,29)30)8-13-25(26)36-3/h4-8,13,18-19,21-22,31H,9-12,14-17H2,1-3H3/t21-,22- | PDB
Reactome pathway
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| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human dopamine D2 receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1B adrenergic receptor
(Homo sapiens (Human)) | BDBM50060964
((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...)Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1 | UniProtKB/SwissProt
antibodypedia
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| Purchase
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PC sid
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1B receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50211312
(CHEMBL236830 | N-((1s,4s)-4-(4-(2-isopropoxyphenyl...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1 |wU:16.17,19.24,(-7.62,-38.84,;-8.38,-40.15,;-9.91,-40.15,;-7.62,-41.49,;-8.37,-42.79,;-9.92,-42.79,;-10.69,-44.13,;-9.92,-45.47,;-8.38,-45.47,;-7.63,-44.08,;-6.09,-44.08,;-5.33,-45.39,;-3.81,-45.39,;-3.05,-44.07,;-3.82,-42.73,;-5.36,-42.73,;-1.53,-44.07,;-.79,-45.37,;.76,-45.37,;1.54,-44.02,;.76,-42.67,;-.76,-42.72,;3.04,-44.02,;3.81,-42.68,;2.48,-41.92,;5.12,-43.44,;4.58,-41.36,;6.1,-41.36,;6.87,-40.02,;6.1,-38.69,;6.86,-37.37,;8.39,-37.37,;9.91,-37.37,;8.39,-35.86,;8.39,-38.9,;4.54,-38.69,;3.77,-40.03,)| Show InChI InChI=1S/C26H34F3N3O4S/c1-19(2)35-25-6-4-3-5-24(25)32-17-15-31(16-18-32)21-9-7-20(8-10-21)30-37(33,34)23-13-11-22(12-14-23)36-26(27,28)29/h3-6,11-14,19-21,30H,7-10,15-18H2,1-2H3/t20-,21+ | Reactome pathway
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| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1D receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50211307
(CHEMBL429623 | N-((1s,4s)-4-(4-(2-isopropoxyphenyl...)Show SMILES COc1ccc(cc1S(=O)(=O)N[C@H]1CC[C@H](CC1)N1CCN(CC1)c1ccccc1OC(C)C)[N+]([O-])=O |wU:15.19,12.12,(6.24,-24.33,;7.01,-22.99,;6.24,-21.67,;7.01,-20.33,;6.24,-18.99,;4.7,-18.99,;3.93,-20.33,;4.7,-21.67,;3.93,-22.99,;2.59,-22.22,;5.26,-23.76,;3.16,-24.33,;1.62,-24.33,;.85,-25.66,;-.69,-25.66,;-1.46,-24.33,;-.69,-22.99,;.85,-22.99,;-3,-24.33,;-3.78,-25.66,;-5.32,-25.66,;-6.09,-24.33,;-5.32,-22.99,;-3.78,-22.99,;-7.63,-24.33,;-8.4,-25.66,;-9.94,-25.66,;-10.71,-24.33,;-9.94,-22.99,;-8.4,-22.99,;-7.63,-21.67,;-8.4,-20.33,;-7.63,-18.99,;-9.94,-20.33,;3.93,-17.66,;4.7,-16.33,;2.39,-17.66,)| Show InChI InChI=1S/C26H36N4O6S/c1-19(2)36-24-7-5-4-6-23(24)29-16-14-28(15-17-29)21-10-8-20(9-11-21)27-37(33,34)26-18-22(30(31)32)12-13-25(26)35-3/h4-7,12-13,18-21,27H,8-11,14-17H2,1-3H3/t20-,21+ | Reactome pathway
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| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1D receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50211320
(2-cyano-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)pipera...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccccc1C#N |wU:16.17,wD:19.24,(-5.68,-16.28,;-6.46,-17.61,;-8,-17.59,;-5.71,-18.95,;-6.5,-20.27,;-8.03,-20.26,;-8.82,-21.58,;-8.06,-22.93,;-6.52,-22.94,;-5.74,-21.62,;-4.21,-21.64,;-3.45,-22.98,;-1.91,-22.99,;-1.13,-21.67,;-1.88,-20.34,;-3.42,-20.32,;.41,-21.69,;1.19,-20.37,;2.73,-20.39,;3.48,-21.74,;2.69,-23.06,;1.16,-23.04,;5.04,-21.77,;5.81,-20.44,;4.48,-19.67,;7.14,-21.21,;6.57,-19.1,;5.8,-17.78,;6.55,-16.44,;8.1,-16.43,;8.88,-17.76,;8.12,-19.09,;8.9,-20.42,;9.68,-21.75,)| Show InChI InChI=1S/C26H34N4O3S/c1-20(2)33-25-9-5-4-8-24(25)30-17-15-29(16-18-30)23-13-11-22(12-14-23)28-34(31,32)26-10-6-3-7-21(26)19-27/h3-10,20,22-23,28H,11-18H2,1-2H3/t22-,23- | PDB
Reactome pathway
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| 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human dopamine D2 receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50211316
(2-fluoro-N-((1s,4s)-4-(4-(2-isopropoxyphenyl)piper...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccccc1F |wU:16.17,19.24,(16.96,-18.35,;16.18,-19.68,;14.64,-19.66,;16.93,-21.02,;16.14,-22.34,;14.61,-22.32,;13.82,-23.65,;14.58,-25,;16.12,-25.01,;16.9,-23.69,;18.43,-23.7,;19.19,-25.04,;20.73,-25.06,;21.51,-23.74,;20.76,-22.4,;19.22,-22.38,;23.04,-23.76,;23.8,-25.11,;25.33,-25.13,;26.12,-23.81,;25.37,-22.46,;23.83,-22.44,;27.68,-23.84,;28.45,-22.51,;27.12,-21.74,;29.78,-23.28,;29.21,-21.17,;28.44,-19.85,;29.19,-18.51,;30.74,-18.49,;31.52,-19.82,;30.76,-21.16,;31.54,-22.49,)| Show InChI InChI=1S/C25H34FN3O3S/c1-19(2)32-24-9-5-4-8-23(24)29-17-15-28(16-18-29)21-13-11-20(12-14-21)27-33(30,31)25-10-6-3-7-22(25)26/h3-10,19-21,27H,11-18H2,1-2H3/t20-,21+ | Reactome pathway
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| 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1D receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50211349
(CHEMBL232592 | N-((1s,4s)-4-(4-(2-isopropoxyphenyl...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccccc1[N+]([O-])=O |wU:16.17,19.24,(17.2,-32,;16.41,-33.32,;14.87,-33.3,;17.16,-34.67,;16.38,-35.99,;14.84,-35.97,;14.05,-37.3,;14.81,-38.65,;16.35,-38.66,;17.13,-37.34,;18.66,-37.35,;19.42,-38.69,;20.96,-38.71,;21.74,-37.39,;20.99,-36.05,;19.45,-36.03,;23.28,-37.41,;24.03,-38.76,;25.56,-38.78,;26.36,-37.46,;25.6,-36.11,;24.06,-36.09,;27.91,-37.49,;28.69,-36.16,;27.36,-35.38,;30.01,-36.93,;29.44,-34.82,;28.67,-33.5,;29.42,-32.16,;30.97,-32.14,;31.75,-33.47,;30.99,-34.81,;31.78,-36.15,;31.02,-37.48,;33.32,-36.14,)| Show InChI InChI=1S/C25H34N4O5S/c1-19(2)34-24-9-5-3-7-22(24)28-17-15-27(16-18-28)21-13-11-20(12-14-21)26-35(32,33)25-10-6-4-8-23(25)29(30)31/h3-10,19-21,26H,11-18H2,1-2H3/t20-,21+ | Reactome pathway
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| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1D receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211351
(CHEMBL234669 | N-((1r,4r)-4-(4-(2-isopropoxyphenyl...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccccc1 |wU:16.17,wD:19.24,(-5.19,-4.99,;-5.98,-6.31,;-7.52,-6.29,;-5.23,-7.66,;-6.01,-8.98,;-7.55,-8.96,;-8.34,-10.29,;-7.58,-11.64,;-6.04,-11.65,;-5.26,-10.33,;-3.73,-10.34,;-2.97,-11.68,;-1.43,-11.7,;-.65,-10.38,;-1.4,-9.04,;-2.94,-9.02,;.89,-10.4,;1.67,-9.08,;3.21,-9.1,;3.97,-10.45,;3.17,-11.77,;1.64,-11.75,;5.52,-10.48,;6.3,-9.15,;4.96,-8.37,;7.62,-9.92,;7.05,-7.81,;8.6,-7.8,;9.36,-6.46,;8.58,-5.13,;7.03,-5.15,;6.28,-6.49,)| Show InChI InChI=1S/C25H35N3O3S/c1-20(2)31-25-11-7-6-10-24(25)28-18-16-27(17-19-28)22-14-12-21(13-15-22)26-32(29,30)23-8-4-3-5-9-23/h3-11,20-22,26H,12-19H2,1-2H3/t21-,22- | PDB
Reactome pathway
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| 2.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211335
(4-chloro-2-fluoro-N-((1r,4r)-4-(4-(2-isopropoxyphe...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(Cl)cc1F |wU:16.17,wD:19.24,(14.29,-4.12,;13.51,-5.45,;11.97,-5.43,;14.26,-6.79,;13.48,-8.12,;11.94,-8.1,;11.15,-9.42,;11.92,-10.77,;13.45,-10.78,;14.23,-9.46,;15.76,-9.48,;16.53,-10.82,;18.06,-10.84,;18.84,-9.51,;18.1,-8.18,;16.56,-8.16,;20.38,-9.54,;21.16,-8.21,;22.7,-8.23,;23.45,-9.58,;22.66,-10.9,;21.13,-10.88,;25.01,-9.61,;25.79,-8.28,;24.46,-7.5,;27.11,-9.05,;26.54,-6.94,;25.77,-5.62,;26.52,-4.28,;28.07,-4.26,;28.83,-2.92,;28.85,-5.59,;28.09,-6.93,;28.87,-8.26,)| Show InChI InChI=1S/C25H33ClFN3O3S/c1-18(2)33-24-6-4-3-5-23(24)30-15-13-29(14-16-30)21-10-8-20(9-11-21)28-34(31,32)25-12-7-19(26)17-22(25)27/h3-7,12,17-18,20-21,28H,8-11,13-16H2,1-2H3/t20-,21- | PDB
Reactome pathway
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50211320
(2-cyano-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)pipera...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccccc1C#N |wU:16.17,wD:19.24,(-5.68,-16.28,;-6.46,-17.61,;-8,-17.59,;-5.71,-18.95,;-6.5,-20.27,;-8.03,-20.26,;-8.82,-21.58,;-8.06,-22.93,;-6.52,-22.94,;-5.74,-21.62,;-4.21,-21.64,;-3.45,-22.98,;-1.91,-22.99,;-1.13,-21.67,;-1.88,-20.34,;-3.42,-20.32,;.41,-21.69,;1.19,-20.37,;2.73,-20.39,;3.48,-21.74,;2.69,-23.06,;1.16,-23.04,;5.04,-21.77,;5.81,-20.44,;4.48,-19.67,;7.14,-21.21,;6.57,-19.1,;5.8,-17.78,;6.55,-16.44,;8.1,-16.43,;8.88,-17.76,;8.12,-19.09,;8.9,-20.42,;9.68,-21.75,)| Show InChI InChI=1S/C26H34N4O3S/c1-20(2)33-25-9-5-4-8-24(25)30-17-15-29(16-18-30)23-13-11-22(12-14-23)28-34(31,32)26-10-6-3-7-21(26)19-27/h3-10,20,22-23,28H,11-18H2,1-2H3/t22-,23- | Reactome pathway
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| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1D receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50211343
(3-fluoro-N-((1s,4s)-4-(4-(2-isopropoxyphenyl)piper...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1cccc(F)c1 |wU:16.17,19.24,(-6.39,4.8,;-7.18,3.48,;-8.72,3.5,;-6.42,2.13,;-7.21,.81,;-8.75,.83,;-9.53,-.5,;-8.77,-1.84,;-7.24,-1.85,;-6.46,-.53,;-4.93,-.55,;-4.16,-1.89,;-2.62,-1.91,;-1.85,-.59,;-2.59,.75,;-4.13,.77,;-.31,-.61,;.44,-1.95,;1.97,-1.98,;2.77,-.65,;2.01,.69,;.47,.72,;4.32,-.69,;5.1,.64,;3.77,1.42,;6.42,-.12,;5.86,1.98,;5.08,3.3,;5.83,4.64,;7.38,4.66,;8.16,3.33,;9.7,3.34,;7.4,1.99,)| Show InChI InChI=1S/C25H34FN3O3S/c1-19(2)32-25-9-4-3-8-24(25)29-16-14-28(15-17-29)22-12-10-21(11-13-22)27-33(30,31)23-7-5-6-20(26)18-23/h3-9,18-19,21-22,27H,10-17H2,1-2H3/t21-,22+ | Reactome pathway
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| 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1D receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50211353
(CHEMBL236617 | N-((1s,4s)-4-(4-(2-isopropoxyphenyl...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(cc1)S(C)(=O)=O |wU:16.17,19.24,(-6.29,-27.2,;-7.06,-28.53,;-8.6,-28.53,;-6.29,-29.86,;-7.05,-31.19,;-8.6,-31.19,;-9.38,-32.53,;-8.6,-33.89,;-7.04,-33.89,;-6.29,-32.52,;-4.73,-32.52,;-3.96,-33.86,;-2.42,-33.86,;-1.65,-32.54,;-2.43,-31.19,;-3.98,-31.19,;-.13,-32.54,;.64,-33.87,;2.18,-33.87,;2.96,-32.54,;2.17,-31.19,;.64,-31.2,;4.49,-32.54,;5.26,-31.21,;3.93,-30.44,;6.6,-31.98,;6.03,-29.87,;7.59,-29.87,;8.36,-28.55,;7.59,-27.23,;6.03,-27.23,;5.27,-28.55,;8.37,-25.89,;9.14,-24.55,;9.71,-26.66,;7.05,-25.12,)| Show InChI InChI=1S/C26H37N3O5S2/c1-20(2)34-26-7-5-4-6-25(26)29-18-16-28(17-19-29)22-10-8-21(9-11-22)27-36(32,33)24-14-12-23(13-15-24)35(3,30)31/h4-7,12-15,20-22,27H,8-11,16-19H2,1-3H3/t21-,22+ | Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
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| 3.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1D receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211347
(5-bromo-6-chloro-N-((1r,4r)-4-(4-(2-isopropoxyphen...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@H]1CC[C@@H](CC1)NS(=O)(=O)c1cnc(Cl)c(Br)c1 |wU:16.17,wD:19.24,(15.77,-6.17,;14.99,-7.5,;13.45,-7.48,;15.74,-8.84,;14.95,-10.16,;13.42,-10.14,;12.63,-11.47,;13.39,-12.82,;14.93,-12.83,;15.71,-11.51,;17.24,-11.53,;18,-12.86,;19.54,-12.88,;20.32,-11.56,;19.57,-10.22,;18.03,-10.21,;21.85,-11.58,;22.64,-10.26,;24.18,-10.28,;24.93,-11.63,;24.14,-12.95,;22.61,-12.93,;26.49,-11.66,;27.26,-10.33,;25.93,-9.56,;28.59,-11.1,;28.02,-8.99,;29.57,-8.98,;30.33,-7.64,;29.55,-6.32,;30.31,-4.97,;28,-6.33,;27.21,-5.01,;27.25,-7.67,)| Show InChI InChI=1S/C24H32BrClN4O3S/c1-17(2)33-23-6-4-3-5-22(23)30-13-11-29(12-14-30)19-9-7-18(8-10-19)28-34(31,32)20-15-21(25)24(26)27-16-20/h3-6,15-19,28H,7-14H2,1-2H3/t18-,19- | PDB
Reactome pathway
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| 3.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211343
(3-fluoro-N-((1s,4s)-4-(4-(2-isopropoxyphenyl)piper...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1cccc(F)c1 |wU:16.17,19.24,(-6.39,4.8,;-7.18,3.48,;-8.72,3.5,;-6.42,2.13,;-7.21,.81,;-8.75,.83,;-9.53,-.5,;-8.77,-1.84,;-7.24,-1.85,;-6.46,-.53,;-4.93,-.55,;-4.16,-1.89,;-2.62,-1.91,;-1.85,-.59,;-2.59,.75,;-4.13,.77,;-.31,-.61,;.44,-1.95,;1.97,-1.98,;2.77,-.65,;2.01,.69,;.47,.72,;4.32,-.69,;5.1,.64,;3.77,1.42,;6.42,-.12,;5.86,1.98,;5.08,3.3,;5.83,4.64,;7.38,4.66,;8.16,3.33,;9.7,3.34,;7.4,1.99,)| Show InChI InChI=1S/C25H34FN3O3S/c1-19(2)32-25-9-4-3-8-24(25)29-16-14-28(15-17-29)22-12-10-21(11-13-22)27-33(30,31)23-7-5-6-20(26)18-23/h3-9,18-19,21-22,27H,10-17H2,1-2H3/t21-,22+ | PDB
Reactome pathway
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| CHEMBL
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| 3.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50211329
(CHEMBL234649 | N-((1s,4s)-4-(4-(2-isopropoxyphenyl...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)Cc1ccccc1 |wU:16.17,19.24,(-7.57,-30.94,;-8.35,-32.26,;-9.89,-32.24,;-7.6,-33.6,;-8.39,-34.93,;-9.92,-34.91,;-10.71,-36.24,;-9.95,-37.58,;-8.41,-37.59,;-7.63,-36.27,;-6.1,-36.29,;-5.34,-37.63,;-3.8,-37.65,;-3.02,-36.33,;-3.77,-34.99,;-5.31,-34.97,;-1.48,-36.35,;-.73,-37.69,;.8,-37.71,;1.59,-36.39,;.84,-35.05,;-.7,-35.02,;3.15,-36.43,;3.92,-35.1,;2.59,-34.32,;5.25,-35.86,;4.68,-33.76,;6.22,-33.74,;7,-35.07,;8.54,-35.06,;9.3,-33.72,;8.51,-32.39,;6.97,-32.41,)| Show InChI InChI=1S/C26H37N3O3S/c1-21(2)32-26-11-7-6-10-25(26)29-18-16-28(17-19-29)24-14-12-23(13-15-24)27-33(30,31)20-22-8-4-3-5-9-22/h3-11,21,23-24,27H,12-20H2,1-2H3/t23-,24+ | Reactome pathway
KEGG
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antibodypedia
GoogleScholar
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| CHEMBL
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PC sid
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| Article
PubMed
| 3.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1D receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211340
(5-chloro-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piper...)Show SMILES COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@@H](CC1)N1CCN(CC1)c1ccccc1OC(C)C |wU:16.20,wD:13.13,(30.36,-41.07,;31.13,-39.74,;30.36,-38.4,;31.13,-37.07,;30.36,-35.74,;28.82,-35.74,;28.05,-34.4,;28.05,-37.07,;28.82,-38.4,;28.05,-39.74,;26.72,-38.97,;29.38,-40.51,;27.28,-41.07,;25.74,-41.07,;24.97,-39.74,;23.43,-39.74,;22.66,-41.07,;23.43,-42.4,;24.97,-42.4,;21.12,-41.07,;20.35,-42.4,;18.81,-42.4,;18.04,-41.07,;18.81,-39.74,;20.35,-39.74,;16.5,-41.07,;15.73,-42.4,;14.19,-42.4,;13.42,-41.07,;14.19,-39.74,;15.73,-39.74,;16.5,-38.4,;15.73,-37.07,;16.5,-35.74,;14.19,-37.07,)| Show InChI InChI=1S/C26H36ClN3O4S/c1-19(2)34-24-7-5-4-6-23(24)30-16-14-29(15-17-30)22-11-9-21(10-12-22)28-35(31,32)26-18-20(27)8-13-25(26)33-3/h4-8,13,18-19,21-22,28H,9-12,14-17H2,1-3H3/t21-,22- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
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Similars
| Article
PubMed
| 3.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211337
(CHEMBL234650 | N-((1r,4r)-4-(4-(2-isopropoxyphenyl...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@H]1CC[C@@H](CC1)NS(=O)(=O)Cc1ccccc1 |wU:16.17,wD:19.24,(15.59,-29.47,;14.8,-30.79,;13.26,-30.77,;15.56,-32.13,;14.77,-33.46,;13.23,-33.44,;12.44,-34.77,;13.21,-36.11,;14.74,-36.12,;15.52,-34.8,;17.05,-34.82,;17.82,-36.16,;19.36,-36.18,;20.13,-34.86,;19.39,-33.52,;17.85,-33.5,;21.67,-34.88,;22.45,-33.55,;24,-33.58,;24.75,-34.92,;23.96,-36.24,;22.42,-36.22,;26.3,-34.96,;27.08,-33.63,;25.75,-32.85,;28.4,-34.39,;27.84,-32.29,;29.38,-32.27,;30.15,-33.6,;31.69,-33.59,;32.45,-32.25,;31.66,-30.92,;30.13,-30.94,)| Show InChI InChI=1S/C26H37N3O3S/c1-21(2)32-26-11-7-6-10-25(26)29-18-16-28(17-19-29)24-14-12-23(13-15-24)27-33(30,31)20-22-8-4-3-5-9-22/h3-11,21,23-24,27H,12-20H2,1-2H3/t23-,24- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
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| Article
PubMed
| 3.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211307
(CHEMBL429623 | N-((1s,4s)-4-(4-(2-isopropoxyphenyl...)Show SMILES COc1ccc(cc1S(=O)(=O)N[C@H]1CC[C@H](CC1)N1CCN(CC1)c1ccccc1OC(C)C)[N+]([O-])=O |wU:15.19,12.12,(6.24,-24.33,;7.01,-22.99,;6.24,-21.67,;7.01,-20.33,;6.24,-18.99,;4.7,-18.99,;3.93,-20.33,;4.7,-21.67,;3.93,-22.99,;2.59,-22.22,;5.26,-23.76,;3.16,-24.33,;1.62,-24.33,;.85,-25.66,;-.69,-25.66,;-1.46,-24.33,;-.69,-22.99,;.85,-22.99,;-3,-24.33,;-3.78,-25.66,;-5.32,-25.66,;-6.09,-24.33,;-5.32,-22.99,;-3.78,-22.99,;-7.63,-24.33,;-8.4,-25.66,;-9.94,-25.66,;-10.71,-24.33,;-9.94,-22.99,;-8.4,-22.99,;-7.63,-21.67,;-8.4,-20.33,;-7.63,-18.99,;-9.94,-20.33,;3.93,-17.66,;4.7,-16.33,;2.39,-17.66,)| Show InChI InChI=1S/C26H36N4O6S/c1-19(2)36-24-7-5-4-6-23(24)29-16-14-28(15-17-29)21-10-8-20(9-11-21)27-37(33,34)26-18-22(30(31)32)12-13-25(26)35-3/h4-7,12-13,18-21,27H,8-11,14-17H2,1-3H3/t20-,21+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 4.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211342
(2,4-dichloro-N-((1s,4s)-4-(4-(2-isopropoxyphenyl)p...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(Cl)cc1Cl |wU:16.17,19.24,(-7.91,-40.14,;-8.67,-41.47,;-10.21,-41.47,;-7.91,-42.8,;-8.67,-44.13,;-10.21,-44.13,;-10.98,-45.46,;-10.21,-46.8,;-8.67,-46.8,;-7.91,-45.46,;-6.37,-45.46,;-5.6,-46.8,;-4.06,-46.8,;-3.29,-45.46,;-4.06,-44.13,;-5.6,-44.13,;-1.75,-45.46,;-.99,-46.8,;.55,-46.8,;1.32,-45.46,;.55,-44.13,;-.99,-44.13,;2.86,-45.46,;3.63,-44.13,;2.3,-43.37,;4.95,-44.91,;4.39,-42.8,;3.63,-41.47,;4.39,-40.14,;5.93,-40.14,;6.7,-38.81,;6.7,-41.47,;5.93,-42.8,;6.7,-44.13,)| Show InChI InChI=1S/C25H33Cl2N3O3S/c1-18(2)33-24-6-4-3-5-23(24)30-15-13-29(14-16-30)21-10-8-20(9-11-21)28-34(31,32)25-12-7-19(26)17-22(25)27/h3-7,12,17-18,20-21,28H,8-11,13-16H2,1-2H3/t20-,21+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
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PC sid
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PubMed
| 4.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50211325
(4-fluoro-N-((1s,4s)-4-(4-(2-isopropoxyphenyl)piper...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(F)cc1 |wU:16.17,19.24,(-6.69,-15.88,;-7.46,-17.21,;-9,-17.22,;-6.68,-18.54,;-7.45,-19.88,;-8.99,-19.89,;-9.75,-21.22,;-8.97,-22.56,;-7.43,-22.55,;-6.67,-21.21,;-5.14,-21.21,;-4.36,-22.53,;-2.82,-22.53,;-2.06,-21.19,;-2.83,-19.87,;-4.37,-19.87,;-.52,-21.19,;.25,-22.52,;1.78,-22.52,;2.55,-21.19,;1.78,-19.85,;.24,-19.85,;4.11,-21.2,;4.86,-19.85,;3.52,-19.1,;6.2,-20.6,;5.6,-18.5,;7.15,-18.47,;7.89,-17.12,;7.08,-15.8,;7.82,-14.45,;5.54,-15.84,;4.81,-17.19,)| Show InChI InChI=1S/C25H34FN3O3S/c1-19(2)32-25-6-4-3-5-24(25)29-17-15-28(16-18-29)22-11-9-21(10-12-22)27-33(30,31)23-13-7-20(26)8-14-23/h3-8,13-14,19,21-22,27H,9-12,15-18H2,1-2H3/t21-,22+ | Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
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Similars
| Article
PubMed
| 4.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1D receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211353
(CHEMBL236617 | N-((1s,4s)-4-(4-(2-isopropoxyphenyl...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(cc1)S(C)(=O)=O |wU:16.17,19.24,(-6.29,-27.2,;-7.06,-28.53,;-8.6,-28.53,;-6.29,-29.86,;-7.05,-31.19,;-8.6,-31.19,;-9.38,-32.53,;-8.6,-33.89,;-7.04,-33.89,;-6.29,-32.52,;-4.73,-32.52,;-3.96,-33.86,;-2.42,-33.86,;-1.65,-32.54,;-2.43,-31.19,;-3.98,-31.19,;-.13,-32.54,;.64,-33.87,;2.18,-33.87,;2.96,-32.54,;2.17,-31.19,;.64,-31.2,;4.49,-32.54,;5.26,-31.21,;3.93,-30.44,;6.6,-31.98,;6.03,-29.87,;7.59,-29.87,;8.36,-28.55,;7.59,-27.23,;6.03,-27.23,;5.27,-28.55,;8.37,-25.89,;9.14,-24.55,;9.71,-26.66,;7.05,-25.12,)| Show InChI InChI=1S/C26H37N3O5S2/c1-20(2)34-26-7-5-4-6-25(26)29-18-16-28(17-19-29)22-10-8-21(9-11-22)27-36(32,33)24-14-12-23(13-15-24)35(3,30)31/h4-7,12-15,20-22,27H,8-11,16-19H2,1-3H3/t21-,22+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 4.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211359
(CHEMBL232607 | N-((1s,4s)-4-(4-(2-isopropoxyphenyl...)Show SMILES COc1ccncc1S(=O)(=O)N[C@H]1CC[C@H](CC1)N1CCN(CC1)c1ccccc1OC(C)C |wU:15.19,12.12,(2.34,4.24,;3.12,2.91,;4.66,2.93,;5.42,4.27,;6.96,4.29,;7.74,2.96,;6.99,1.62,;5.44,1.61,;4.68,.27,;3.35,1.04,;6,-.5,;3.9,-1.06,;2.35,-1.03,;1.55,-2.35,;.02,-2.33,;-.73,-.98,;.05,.34,;1.6,.32,;-2.27,-.96,;-3.04,-2.28,;-4.58,-2.26,;-5.35,-.93,;-4.55,.39,;-3.01,.38,;-6.88,-.91,;-7.66,-2.23,;-9.19,-2.22,;-9.96,-.87,;-9.17,.46,;-7.63,.44,;-6.84,1.76,;-7.6,3.1,;-6.81,4.43,;-9.14,3.12,)| Show InChI InChI=1S/C25H36N4O4S/c1-19(2)33-23-7-5-4-6-22(23)29-16-14-28(15-17-29)21-10-8-20(9-11-21)27-34(30,31)25-18-26-13-12-24(25)32-3/h4-7,12-13,18-21,27H,8-11,14-17H2,1-3H3/t20-,21+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 4.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211315
(CHEMBL234854 | N-((1s,4s)-4-(4-(2-isopropoxyphenyl...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1cccnc1 |wU:16.17,19.24,(-6.93,-41.36,;-7.71,-42.69,;-9.25,-42.67,;-6.96,-44.03,;-7.75,-45.36,;-9.29,-45.34,;-10.07,-46.66,;-9.31,-48.01,;-7.77,-48.02,;-6.99,-46.7,;-5.46,-46.72,;-4.7,-48.06,;-3.16,-48.07,;-2.38,-46.75,;-3.13,-45.42,;-4.67,-45.4,;-.85,-46.77,;-.09,-48.12,;1.44,-48.14,;2.23,-46.82,;1.48,-45.47,;-.07,-45.45,;3.79,-46.85,;4.56,-45.52,;3.23,-44.75,;5.89,-46.29,;5.32,-44.18,;4.55,-42.86,;5.3,-41.53,;6.85,-41.51,;7.63,-42.84,;6.87,-44.17,)| Show InChI InChI=1S/C24H34N4O3S/c1-19(2)31-24-8-4-3-7-23(24)28-16-14-27(15-17-28)21-11-9-20(10-12-21)26-32(29,30)22-6-5-13-25-18-22/h3-8,13,18-21,26H,9-12,14-17H2,1-2H3/t20-,21+ | PDB
Reactome pathway
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50211333
(5-fluoro-N-((1s,4s)-4-(4-(2-isopropoxyphenyl)piper...)Show SMILES COc1ccc(F)cc1S(=O)(=O)N[C@H]1CC[C@H](CC1)N1CCN(CC1)c1ccccc1OC(C)C |wU:16.20,13.13,(9.38,-31.96,;7.85,-31.96,;7.07,-30.62,;7.83,-29.29,;7.07,-27.96,;5.53,-27.96,;4.75,-26.6,;4.78,-29.27,;5.54,-30.62,;4.77,-31.96,;3.44,-31.19,;6.11,-32.74,;4,-33.28,;2.44,-33.28,;1.67,-34.61,;.15,-34.61,;-.63,-33.28,;.15,-31.94,;1.68,-31.96,;-2.17,-33.28,;-2.94,-34.61,;-4.48,-34.61,;-5.26,-33.29,;-4.47,-31.95,;-2.93,-31.95,;-6.8,-33.29,;-7.57,-34.61,;-9.11,-34.61,;-9.88,-33.28,;-9.11,-31.94,;-7.57,-31.94,;-6.8,-30.6,;-7.58,-29.27,;-6.8,-27.93,;-9.11,-29.27,)| Show InChI InChI=1S/C26H36FN3O4S/c1-19(2)34-24-7-5-4-6-23(24)30-16-14-29(15-17-30)22-11-9-21(10-12-22)28-35(31,32)26-18-20(27)8-13-25(26)33-3/h4-8,13,18-19,21-22,28H,9-12,14-17H2,1-3H3/t21-,22+ | Reactome pathway
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1D receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50211334
(CHEMBL236832 | N-((1s,4s)-4-(4-(2-isopropoxyphenyl...)Show SMILES COc1ccc(OC)c(c1)S(=O)(=O)N[C@H]1CC[C@H](CC1)N1CCN(CC1)c1ccccc1OC(C)C |wU:17.21,14.14,(5.06,-2.44,;4.28,-3.8,;5.06,-5.16,;6.59,-5.16,;7.36,-6.49,;6.59,-7.81,;7.37,-9.16,;8.89,-9.16,;5.07,-7.81,;4.31,-6.47,;4.3,-9.14,;2.97,-8.38,;5.64,-9.92,;3.53,-10.47,;1.97,-10.47,;1.2,-11.8,;-.33,-11.8,;-1.1,-10.47,;-.33,-9.13,;1.2,-9.15,;-2.65,-10.47,;-3.42,-11.81,;-4.96,-11.81,;-5.74,-10.47,;-4.96,-9.15,;-3.41,-9.15,;-7.28,-10.47,;-8.06,-11.8,;-9.59,-11.8,;-10.36,-10.47,;-9.59,-9.13,;-8.05,-9.13,;-7.28,-7.79,;-8.05,-6.46,;-7.28,-5.12,;-9.6,-6.46,)| Show InChI InChI=1S/C27H39N3O5S/c1-20(2)35-25-8-6-5-7-24(25)30-17-15-29(16-18-30)22-11-9-21(10-12-22)28-36(31,32)27-19-23(33-3)13-14-26(27)34-4/h5-8,13-14,19-22,28H,9-12,15-18H2,1-4H3/t21-,22+ | Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
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| 5.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1D receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50211317
(CHEMBL391107 | N-((1s,4s)-4-(4-(2-isopropoxyphenyl...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccccc1 |wU:16.17,19.24,(15.71,5.56,;14.93,4.23,;13.39,4.25,;15.68,2.89,;14.89,1.57,;13.35,1.58,;12.57,.26,;13.33,-1.09,;14.87,-1.1,;15.65,.22,;17.18,.2,;17.94,-1.14,;19.48,-1.15,;20.26,.17,;19.51,1.5,;17.97,1.52,;21.79,.15,;22.55,-1.2,;24.08,-1.22,;24.87,.1,;24.12,1.45,;22.58,1.47,;26.43,.07,;27.2,1.4,;25.87,2.17,;28.53,.63,;27.96,2.74,;29.51,2.75,;30.27,4.08,;29.49,5.41,;27.94,5.4,;27.19,4.06,)| Show InChI InChI=1S/C25H35N3O3S/c1-20(2)31-25-11-7-6-10-24(25)28-18-16-27(17-19-28)22-14-12-21(13-15-22)26-32(29,30)23-8-4-3-5-9-23/h3-11,20-22,26H,12-19H2,1-2H3/t21-,22+ | Reactome pathway
KEGG
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| 5.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1D receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50211321
(CHEMBL391016 | N-((1r,4r)-4-(4-(2-isopropoxyphenyl...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@H]1CC[C@@H](CC1)NS(=O)(=O)c1cccnc1 |wU:16.17,wD:19.24,(17.84,-39.62,;17.05,-40.94,;15.51,-40.92,;17.8,-42.28,;17.02,-43.61,;15.48,-43.59,;14.69,-44.92,;15.45,-46.26,;16.99,-46.27,;17.77,-44.95,;19.3,-44.97,;20.06,-46.31,;21.6,-46.33,;22.38,-45.01,;21.63,-43.67,;20.09,-43.65,;23.92,-45.03,;24.7,-43.7,;26.24,-43.73,;27,-45.07,;26.2,-46.39,;24.67,-46.37,;28.55,-45.11,;29.33,-43.78,;27.99,-43,;30.65,-44.54,;30.08,-42.44,;29.31,-41.12,;30.06,-39.78,;31.61,-39.76,;32.39,-41.09,;31.63,-42.43,)| Show InChI InChI=1S/C24H34N4O3S/c1-19(2)31-24-8-4-3-7-23(24)28-16-14-27(15-17-28)21-11-9-20(10-12-21)26-32(29,30)22-6-5-13-25-18-22/h3-8,13,18-21,26H,9-12,14-17H2,1-2H3/t20-,21- | Reactome pathway
KEGG
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| CHEMBL
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| 5.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1D receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211325
(4-fluoro-N-((1s,4s)-4-(4-(2-isopropoxyphenyl)piper...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(F)cc1 |wU:16.17,19.24,(-6.69,-15.88,;-7.46,-17.21,;-9,-17.22,;-6.68,-18.54,;-7.45,-19.88,;-8.99,-19.89,;-9.75,-21.22,;-8.97,-22.56,;-7.43,-22.55,;-6.67,-21.21,;-5.14,-21.21,;-4.36,-22.53,;-2.82,-22.53,;-2.06,-21.19,;-2.83,-19.87,;-4.37,-19.87,;-.52,-21.19,;.25,-22.52,;1.78,-22.52,;2.55,-21.19,;1.78,-19.85,;.24,-19.85,;4.11,-21.2,;4.86,-19.85,;3.52,-19.1,;6.2,-20.6,;5.6,-18.5,;7.15,-18.47,;7.89,-17.12,;7.08,-15.8,;7.82,-14.45,;5.54,-15.84,;4.81,-17.19,)| Show InChI InChI=1S/C25H34FN3O3S/c1-19(2)32-25-6-4-3-5-24(25)29-17-15-28(16-18-29)22-11-9-21(10-12-22)27-33(30,31)23-13-7-20(26)8-14-23/h3-8,13-14,19,21-22,27H,9-12,15-18H2,1-2H3/t21-,22+ | PDB
Reactome pathway
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| 5.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211316
(2-fluoro-N-((1s,4s)-4-(4-(2-isopropoxyphenyl)piper...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccccc1F |wU:16.17,19.24,(16.96,-18.35,;16.18,-19.68,;14.64,-19.66,;16.93,-21.02,;16.14,-22.34,;14.61,-22.32,;13.82,-23.65,;14.58,-25,;16.12,-25.01,;16.9,-23.69,;18.43,-23.7,;19.19,-25.04,;20.73,-25.06,;21.51,-23.74,;20.76,-22.4,;19.22,-22.38,;23.04,-23.76,;23.8,-25.11,;25.33,-25.13,;26.12,-23.81,;25.37,-22.46,;23.83,-22.44,;27.68,-23.84,;28.45,-22.51,;27.12,-21.74,;29.78,-23.28,;29.21,-21.17,;28.44,-19.85,;29.19,-18.51,;30.74,-18.49,;31.52,-19.82,;30.76,-21.16,;31.54,-22.49,)| Show InChI InChI=1S/C25H34FN3O3S/c1-19(2)32-24-9-5-4-8-23(24)29-17-15-28(16-18-29)21-13-11-20(12-14-21)27-33(30,31)25-10-6-3-7-22(25)26/h3-10,19-21,27H,11-18H2,1-2H3/t20-,21+ | PDB
Reactome pathway
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| 5.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211321
(CHEMBL391016 | N-((1r,4r)-4-(4-(2-isopropoxyphenyl...)Show SMILES CC(C)Oc1ccccc1N1CCN(CC1)[C@H]1CC[C@@H](CC1)NS(=O)(=O)c1cccnc1 |wU:16.17,wD:19.24,(17.84,-39.62,;17.05,-40.94,;15.51,-40.92,;17.8,-42.28,;17.02,-43.61,;15.48,-43.59,;14.69,-44.92,;15.45,-46.26,;16.99,-46.27,;17.77,-44.95,;19.3,-44.97,;20.06,-46.31,;21.6,-46.33,;22.38,-45.01,;21.63,-43.67,;20.09,-43.65,;23.92,-45.03,;24.7,-43.7,;26.24,-43.73,;27,-45.07,;26.2,-46.39,;24.67,-46.37,;28.55,-45.11,;29.33,-43.78,;27.99,-43,;30.65,-44.54,;30.08,-42.44,;29.31,-41.12,;30.06,-39.78,;31.61,-39.76,;32.39,-41.09,;31.63,-42.43,)| Show InChI InChI=1S/C24H34N4O3S/c1-19(2)31-24-8-4-3-7-23(24)28-16-14-27(15-17-28)21-11-9-20(10-12-21)26-32(29,30)22-6-5-13-25-18-22/h3-8,13,18-21,26H,9-12,14-17H2,1-2H3/t20-,21- | PDB
Reactome pathway
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| 5.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50211333
(5-fluoro-N-((1s,4s)-4-(4-(2-isopropoxyphenyl)piper...)Show SMILES COc1ccc(F)cc1S(=O)(=O)N[C@H]1CC[C@H](CC1)N1CCN(CC1)c1ccccc1OC(C)C |wU:16.20,13.13,(9.38,-31.96,;7.85,-31.96,;7.07,-30.62,;7.83,-29.29,;7.07,-27.96,;5.53,-27.96,;4.75,-26.6,;4.78,-29.27,;5.54,-30.62,;4.77,-31.96,;3.44,-31.19,;6.11,-32.74,;4,-33.28,;2.44,-33.28,;1.67,-34.61,;.15,-34.61,;-.63,-33.28,;.15,-31.94,;1.68,-31.96,;-2.17,-33.28,;-2.94,-34.61,;-4.48,-34.61,;-5.26,-33.29,;-4.47,-31.95,;-2.93,-31.95,;-6.8,-33.29,;-7.57,-34.61,;-9.11,-34.61,;-9.88,-33.28,;-9.11,-31.94,;-7.57,-31.94,;-6.8,-30.6,;-7.58,-29.27,;-6.8,-27.93,;-9.11,-29.27,)| Show InChI InChI=1S/C26H36FN3O4S/c1-19(2)34-24-7-5-4-6-23(24)30-16-14-29(15-17-30)22-11-9-21(10-12-22)28-35(31,32)26-18-20(27)8-13-25(26)33-3/h4-8,13,18-19,21-22,28H,9-12,14-17H2,1-3H3/t21-,22+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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GoogleScholar
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development L.L.C.
Curated by ChEMBL
| Assay Description
Binding affinity to human cloned adrenergic alpha1A receptor |
Bioorg Med Chem Lett 17: 3292-7 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.008
BindingDB Entry DOI: 10.7270/Q2PG1RDH |
More data for this
Ligand-Target Pair | |
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