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Compile Data Set for Download or QSAR

Found 1098 hits with Last Name = 'johnson' and Initial = 'cn'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Orexin receptor type 2 (OX2)


(Rattus norvegicus (Rat))
BDBM50417257
PNG
(SB-649868)
Show SMILES Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(s1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
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0.0776n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat OX2R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Orexin receptor type 1 (OX1)


(Rattus norvegicus (Rat))
BDBM50417257
PNG
(SB-649868)
Show SMILES Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(s1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
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0.117n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat OX1R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50419142
PNG
(CHEMBL1830963)
Show SMILES Fc1ccc(cc1)C(=O)NC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1 |r|
Show InChI InChI=1S/C26H25FN2O2/c27-21-15-13-20(14-16-21)25(30)28-18-22-10-6-7-17-29(22)26(31)24-12-5-4-11-23(24)19-8-2-1-3-9-19/h1-5,8-9,11-16,22H,6-7,10,17-18H2,(H,28,30)/t22-/m0/s1
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0.126n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50419136
PNG
(CHEMBL1830961)
Show SMILES Fc1ccc(OCC[C@@H]2CCCCN2C(=O)c2ccccc2-c2ccccc2)c(F)c1 |r|
Show InChI InChI=1S/C26H25F2NO2/c27-20-13-14-25(24(28)18-20)31-17-15-21-10-6-7-16-29(21)26(30)23-12-5-4-11-22(23)19-8-2-1-3-9-19/h1-5,8-9,11-14,18,21H,6-7,10,15-17H2/t21-/m0/s1
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0.158n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50419142
PNG
(CHEMBL1830963)
Show SMILES Fc1ccc(cc1)C(=O)NC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1 |r|
Show InChI InChI=1S/C26H25FN2O2/c27-21-15-13-20(14-16-21)25(30)28-18-22-10-6-7-17-29(22)26(31)24-12-5-4-11-23(24)19-8-2-1-3-9-19/h1-5,8-9,11-16,22H,6-7,10,17-18H2,(H,28,30)/t22-/m0/s1
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0.251n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human OX2R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50417257
PNG
(SB-649868)
Show SMILES Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(s1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
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0.316n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50417257
PNG
(SB-649868)
Show SMILES Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(s1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
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0.398n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human OX2R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50197525
PNG
(CHEMBL3948388)
Show SMILES Oc1cc(=O)[nH]c2ccc(cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cc2cc(Cl)ccc2[nH]c1=O |r|
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0.5n/an/an/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a using pyroGlu-Pro-Arg-pNA.HCl substrate


J Med Chem 60: 89-99 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01123
BindingDB Entry DOI: 10.7270/Q2R78H5B
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217138
PNG
(CHEMBL90433)
Show SMILES CCCN(CCCCNC(=O)c1ccc(cc1)-c1ccccc1)C1CCc2nc(N)sc2C1
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0.501n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 2715-20 (1999)


BindingDB Entry DOI: 10.7270/Q23X88TZ
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50417257
PNG
(SB-649868)
Show SMILES Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(s1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
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0.759n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]almorexant from recombinant human OX1R expressed in CHO cells


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50419136
PNG
(CHEMBL1830961)
Show SMILES Fc1ccc(OCC[C@@H]2CCCCN2C(=O)c2ccccc2-c2ccccc2)c(F)c1 |r|
Show InChI InChI=1S/C26H25F2NO2/c27-20-13-14-25(24(28)18-20)31-17-15-21-10-6-7-16-29(21)26(30)23-12-5-4-11-22(23)19-8-2-1-3-9-19/h1-5,8-9,11-14,18,21H,6-7,10,15-17H2/t21-/m0/s1
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0.794n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human OX2R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217114
PNG
(CHEMBL91460)
Show SMILES CCCN(CCCCNC(=O)c1ccc(cc1)-c1ccccc1)C1CCc2nc(N)ncc2C1
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0.794n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 2715-20 (1999)


BindingDB Entry DOI: 10.7270/Q23X88TZ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50132022
PNG
(Biphenyl-4-carboxylic acid [4-((4aS,10bS)-7-hydrox...)
Show SMILES Oc1cccc2[C@@H]3CCCN(CCCCNC(=O)c4ccc(cc4)-c4ccccc4)[C@H]3CCc12
Show InChI InChI=1S/C30H34N2O2/c33-29-12-6-10-25-26-11-7-21-32(28(26)18-17-27(25)29)20-5-4-19-31-30(34)24-15-13-23(14-16-24)22-8-2-1-3-9-22/h1-3,6,8-10,12-16,26,28,33H,4-5,7,11,17-21H2,(H,31,34)/t26-,28-/m0/s1
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1n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 8: 2859-64 (1998)


BindingDB Entry DOI: 10.7270/Q2319Z1B
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50419131
PNG
(CHEMBL1830968)
Show SMILES O=C(NC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)Nc1ccccc1 |r|
Show InChI InChI=1S/C26H27N3O2/c30-25(24-17-8-7-16-23(24)20-11-3-1-4-12-20)29-18-10-9-15-22(29)19-27-26(31)28-21-13-5-2-6-14-21/h1-8,11-14,16-17,22H,9-10,15,18-19H2,(H2,27,28,31)/t22-/m0/s1
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1n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217144
PNG
(CHEMBL91433)
Show SMILES [H][C@@]12CCCN(CCC)[C@@]1([H])Cc1cnc(N)nc1C2
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1n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 2715-20 (1999)


BindingDB Entry DOI: 10.7270/Q23X88TZ
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50417257
PNG
(SB-649868)
Show SMILES Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(s1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
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1.29n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]almorexant from recombinant human OX2R expressed in CHO cells


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50000022
PNG
(CHEMBL57219)
Show SMILES CCCN(CCCCNC(=O)c1ccc(cc1)-c1ccccc1)C1CCc2c(C1)cccc2OS(=O)(=O)C(F)(F)F
Show InChI InChI=1S/C31H35F3N2O4S/c1-2-20-36(27-17-18-28-26(22-27)11-8-12-29(28)40-41(38,39)31(32,33)34)21-7-6-19-35-30(37)25-15-13-24(14-16-25)23-9-4-3-5-10-23/h3-5,8-16,27H,2,6-7,17-22H2,1H3,(H,35,37)
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1.60n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 179-84 (1999)


BindingDB Entry DOI: 10.7270/Q2057J4D
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50000027
PNG
(CHEMBL51977)
Show SMILES CCCN(CCCCNC(=O)c1ccc(cc1)-c1ccccc1)C1CCc2c(Cl)cccc2C1
Show InChI InChI=1S/C30H35ClN2O/c1-2-20-33(27-17-18-28-26(22-27)11-8-12-29(28)31)21-7-6-19-32-30(34)25-15-13-24(14-16-25)23-9-4-3-5-10-23/h3-5,8-16,27H,2,6-7,17-22H2,1H3,(H,32,34)
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1.60n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 179-84 (1999)


BindingDB Entry DOI: 10.7270/Q2057J4D
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217172
PNG
(CHEMBL52724)
Show SMILES CNC(=O)c1cccc(c1)-c1ccc(cc1)C(=O)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 179-84 (1999)


BindingDB Entry DOI: 10.7270/Q2057J4D
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217155
PNG
(CHEMBL291545)
Show SMILES FC(F)(F)S(=O)(=O)Oc1ccc2CCN(CCCCNC(=O)\C=C\c3ccc4[nH]ccc4c3)Cc2c1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 179-84 (1999)


BindingDB Entry DOI: 10.7270/Q2057J4D
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217169
PNG
(CHEMBL279925)
Show SMILES Cc1nnc(o1)-c1ccc(cc1)-c1ccc(cc1)C(=O)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 179-84 (1999)


BindingDB Entry DOI: 10.7270/Q2057J4D
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50216344
PNG
(CHEMBL319116)
Show SMILES [H][C@]12CCc3c(O)cccc3[C@]1([H])CCN2CCCCNC(=O)c1ccc(cc1)-c1ccccc1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 8: 2859-64 (1998)


BindingDB Entry DOI: 10.7270/Q2319Z1B
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217165
PNG
(CHEMBL367129)
Show SMILES CC(=O)c1ccc(cc1)-c1ccc(cc1)C(=O)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
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2.5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 179-84 (1999)


BindingDB Entry DOI: 10.7270/Q2057J4D
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217171
PNG
(CHEMBL54777)
Show SMILES CNC(=O)c1ccc(cc1)-c1ccc(cc1)C(=O)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
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2.5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 179-84 (1999)


BindingDB Entry DOI: 10.7270/Q2057J4D
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217176
PNG
(CHEMBL297960)
Show SMILES FC(F)(F)S(=O)(=O)Oc1ccc2CCN(CCCCNC(=O)c3ccc(cc3)-c3ccc(cc3)N3CCCC3=O)Cc2c1
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2.5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 179-84 (1999)


BindingDB Entry DOI: 10.7270/Q2057J4D
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217156
PNG
(CHEMBL52466)
Show SMILES Oc1ccc2cc(\C=C\C(=O)NCCCCN3CCc4ccc(OS(=O)(=O)C(F)(F)F)cc4C3)ccc2n1
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2.5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 179-84 (1999)


BindingDB Entry DOI: 10.7270/Q2057J4D
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217160
PNG
(CHEMBL52468)
Show SMILES FC(F)(F)S(=O)(=O)Oc1ccc2CCN(CCCCNC(=O)\C=C\c3ccc4ncccc4c3)Cc2c1
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3.20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 179-84 (1999)


BindingDB Entry DOI: 10.7270/Q2057J4D
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217164
PNG
(CHEMBL416842)
Show SMILES COc1cccc(\C=C\C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)c1
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3.20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 179-84 (1999)


BindingDB Entry DOI: 10.7270/Q2057J4D
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217142
PNG
(CHEMBL93794)
Show SMILES CCCN(CCCCNC(=O)c1ccc(cc1)-c1ccccc1)C1CCc2ncnc(OC)c2C1
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3.20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 2715-20 (1999)


BindingDB Entry DOI: 10.7270/Q23X88TZ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50218409
PNG
(CHEMBL87600)
Show SMILES COc1cccc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(cc4CC3)C#N)CC2)c1 |wU:12.11,wD:15.15,(30.92,-20.53,;29.38,-20.54,;28.59,-19.19,;29.36,-17.86,;28.59,-16.53,;27.05,-16.53,;26.28,-17.86,;24.73,-17.86,;23.96,-16.53,;22.42,-16.52,;21.64,-17.85,;21.66,-15.17,;20.12,-15.17,;19.35,-16.5,;17.8,-16.5,;17.03,-15.17,;15.49,-15.15,;14.73,-13.82,;13.19,-13.8,;12.51,-12.41,;11.02,-12.07,;9.83,-13.03,;8.5,-12.26,;7.16,-13.03,;7.16,-14.57,;8.5,-15.34,;9.83,-14.57,;11.02,-15.52,;12.51,-15.17,;5.82,-15.34,;4.46,-16.11,;17.8,-13.82,;19.35,-13.82,;27.05,-19.19,)|
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3.20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2553-5 (2000)


BindingDB Entry DOI: 10.7270/Q24Q7X55
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50219243
PNG
(CHEMBL351300)
Show SMILES Fc1ccc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3Cc4ccc(Br)cc4C3)CC2)cc1 |wU:10.9,wD:13.13,(23.16,-8.33,;22.06,-9.43,;22.06,-10.97,;20.72,-11.75,;19.39,-10.97,;18.06,-11.74,;16.73,-10.97,;15.39,-11.74,;15.39,-13.28,;14.05,-10.97,;12.7,-11.72,;12.7,-13.27,;11.39,-14.04,;10.05,-13.27,;8.72,-14.05,;7.37,-13.29,;6.04,-14.06,;5.13,-12.81,;3.66,-13.3,;2.32,-12.53,;.99,-13.3,;.99,-14.86,;-.34,-15.62,;2.32,-15.63,;3.66,-14.83,;5.15,-15.32,;10.05,-11.72,;11.39,-10.95,;19.39,-9.43,;20.72,-8.66,)|
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3.20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 11: 685-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JS9SMH
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50218410
PNG
(CHEMBL313255)
Show SMILES CC(=O)Nc1cccc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(cc4CC3)C#N)CC2)c1 |wU:14.13,wD:17.17,(30.46,-21.82,;29.69,-20.49,;30.46,-19.16,;28.15,-20.51,;27.37,-19.16,;28.14,-17.83,;27.37,-16.5,;25.81,-16.5,;25.04,-17.83,;23.5,-17.83,;22.73,-16.5,;21.19,-16.5,;20.42,-17.83,;20.42,-15.17,;18.88,-15.17,;18.11,-16.5,;16.55,-16.5,;15.78,-15.17,;14.24,-15.15,;13.49,-13.82,;11.95,-13.8,;11.28,-12.41,;9.78,-12.07,;8.59,-13.03,;7.26,-12.26,;5.91,-13.03,;5.91,-14.57,;7.26,-15.34,;8.59,-14.57,;9.78,-15.52,;11.28,-15.17,;4.56,-15.34,;3.23,-16.11,;16.55,-13.84,;18.11,-13.84,;25.81,-19.16,)|
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3.20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2553-5 (2000)


BindingDB Entry DOI: 10.7270/Q24Q7X55
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217146
PNG
(CHEMBL91156)
Show SMILES CCCN(CCCCNC(=O)c1ccc(cc1)-c1ccccc1)C1CCc2n[nH]cc2C1
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3.20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 2715-20 (1999)


BindingDB Entry DOI: 10.7270/Q23X88TZ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217154
PNG
(CHEMBL293347)
Show SMILES CC(=O)c1ccc(\C=C\C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)cc1
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4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 179-84 (1999)


BindingDB Entry DOI: 10.7270/Q2057J4D
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217161
PNG
(CHEMBL52135)
Show SMILES CC(=O)c1cccc(\C=C\C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)c1
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4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 179-84 (1999)


BindingDB Entry DOI: 10.7270/Q2057J4D
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217166
PNG
(CHEMBL52901)
Show SMILES FC(F)(F)S(=O)(=O)Oc1ccc2CCN(CCCCNC(=O)\C=C\c3cnc4ccccc4c3)Cc2c1
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4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 179-84 (1999)


BindingDB Entry DOI: 10.7270/Q2057J4D
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217168
PNG
(CHEMBL301475)
Show SMILES FC(F)(F)S(=O)(=O)Oc1ccc2CCN(CCCCNC(=O)\C=C\c3c[nH]c4ccccc34)Cc2c1
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4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 179-84 (1999)


BindingDB Entry DOI: 10.7270/Q2057J4D
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50218412
PNG
(CHEMBL419487)
Show SMILES CC(=O)c1cccc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(cc4CC3)C#N)CC2)c1 |wU:13.12,wD:16.16,(30.39,-20.53,;28.85,-20.54,;28.08,-21.89,;28.05,-19.19,;28.82,-17.86,;28.05,-16.53,;26.51,-16.53,;25.74,-17.86,;24.2,-17.86,;23.43,-16.53,;21.89,-16.52,;21.1,-17.85,;21.12,-15.17,;19.58,-15.17,;18.81,-16.5,;17.27,-16.5,;16.5,-15.17,;14.96,-15.15,;14.19,-13.82,;12.65,-13.8,;11.98,-12.41,;10.48,-12.07,;9.29,-13.03,;7.96,-12.26,;6.63,-13.03,;6.63,-14.57,;7.96,-15.34,;9.29,-14.57,;10.48,-15.52,;11.98,-15.17,;5.28,-15.34,;3.93,-16.11,;17.27,-13.82,;18.81,-13.82,;26.51,-19.19,)|
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4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2553-5 (2000)


BindingDB Entry DOI: 10.7270/Q24Q7X55
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50218406
PNG
(CHEMBL86183)
Show SMILES CC(=O)Nc1cccc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(cc4CC3)C#N)CC2)c1F |wU:14.13,wD:17.17,(30.45,-21.85,;29.68,-20.52,;30.45,-19.19,;28.14,-20.53,;27.35,-19.19,;28.12,-17.86,;27.35,-16.52,;25.81,-16.52,;25.04,-17.86,;23.48,-17.86,;22.71,-16.53,;21.17,-16.52,;20.4,-17.85,;20.42,-15.17,;18.88,-15.17,;18.11,-16.5,;16.55,-16.5,;15.78,-15.17,;14.24,-15.15,;13.49,-13.82,;11.95,-13.8,;11.28,-12.41,;9.78,-12.07,;8.59,-13.03,;7.26,-12.26,;5.91,-13.03,;5.91,-14.57,;7.26,-15.34,;8.59,-14.57,;9.78,-15.52,;11.28,-15.17,;4.56,-15.34,;3.23,-16.11,;16.55,-13.82,;18.11,-13.82,;25.81,-19.19,;25.02,-20.53,)|
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4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2553-5 (2000)


BindingDB Entry DOI: 10.7270/Q24Q7X55
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217173
PNG
(CHEMBL55090)
Show SMILES FC(F)(F)S(=O)(=O)Oc1ccc2CCN(CCCCNC(=O)\C=C\c3ccc4ccccc4n3)Cc2c1
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4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 179-84 (1999)


BindingDB Entry DOI: 10.7270/Q2057J4D
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217175
PNG
(CHEMBL53351)
Show SMILES CN(C)c1ccc(\C=C\C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)cc1
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4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 179-84 (1999)


BindingDB Entry DOI: 10.7270/Q2057J4D
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217163
PNG
(CHEMBL52987)
Show SMILES COc1ccc(\C=C\C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)cc1
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4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 179-84 (1999)


BindingDB Entry DOI: 10.7270/Q2057J4D
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217158
PNG
(CHEMBL55840)
Show SMILES FC(F)(F)S(=O)(=O)Oc1ccc2CCN(CCCCNC(=O)\C=C\c3ccc4ccccc4c3)Cc2c1
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5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 179-84 (1999)


BindingDB Entry DOI: 10.7270/Q2057J4D
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50217174
PNG
(CHEMBL55276)
Show SMILES FC(F)(F)S(=O)(=O)Oc1ccc2CCN(CCCCNC(=O)\C=C\c3ccccc3)Cc2c1
UniProtKB/SwissProt

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5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 9: 179-84 (1999)


BindingDB Entry DOI: 10.7270/Q2057J4D
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50216340
PNG
(CHEMBL99876)
Show SMILES [H][C@]12CCc3c(OS(C)(=O)=O)cccc3[C@]1([H])CCN2CCCCNC(=O)c1ccc(cc1)-c1ccccc1
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5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 8: 2859-64 (1998)


BindingDB Entry DOI: 10.7270/Q2319Z1B
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50219200
PNG
(CHEMBL158627)
Show SMILES CS(=O)(=O)Oc1ccc2CN(CC[C@H]3CC[C@@H](CC3)NC(=O)\C=C\c3ccc(F)cc3)Cc2c1 |wU:16.19,wD:13.12,(-.65,-16.53,;-.63,-15,;-2.01,-14.31,;-.33,-13.47,;.91,-14.92,;2.24,-14.15,;2.24,-12.6,;3.57,-11.83,;4.9,-12.58,;6.37,-12.09,;7.29,-13.35,;8.62,-12.58,;9.96,-13.35,;11.29,-12.56,;12.62,-13.33,;13.94,-12.56,;13.94,-11.02,;12.62,-10.25,;11.29,-11.02,;15.28,-10.27,;16.61,-11.04,;16.61,-12.58,;17.94,-10.27,;19.27,-11.04,;20.6,-10.27,;21.93,-11.04,;23.27,-10.27,;23.27,-8.73,;24.36,-7.64,;21.93,-7.96,;20.6,-8.73,;6.39,-14.61,;4.91,-14.14,;3.58,-14.92,)|
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5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 11: 685-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JS9SMH
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50419137
PNG
(CHEMBL1830959)
Show SMILES Fc1ccc(OCCC2CCCCN2C(=O)c2ccccc2-c2ccccc2)cc1
Show InChI InChI=1S/C26H26FNO2/c27-21-13-15-23(16-14-21)30-19-17-22-10-6-7-18-28(22)26(29)25-12-5-4-11-24(25)20-8-2-1-3-9-20/h1-5,8-9,11-16,22H,6-7,10,17-19H2
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5.01n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50419131
PNG
(CHEMBL1830968)
Show SMILES O=C(NC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)Nc1ccccc1 |r|
Show InChI InChI=1S/C26H27N3O2/c30-25(24-17-8-7-16-23(24)20-11-3-1-4-12-20)29-18-10-9-15-22(29)19-27-26(31)28-21-13-5-2-6-14-21/h1-8,11-14,16-17,22H,9-10,15,18-19H2,(H2,27,28,31)/t22-/m0/s1
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5.01n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human OX2R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50218403
PNG
(CHEMBL86032)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCc3ccc(cc3CC2)C#N)CC1)c1ccc2OCC(=O)Nc2c1 |wU:3.2,wD:6.6,(21.89,-13.31,;21.91,-11.77,;20.56,-11,;19.25,-11.77,;19.25,-13.31,;17.92,-14.08,;16.57,-13.31,;15.22,-14.09,;15.21,-15.64,;13.88,-16.41,;12.54,-15.64,;11.11,-16.22,;10.65,-17.69,;9.11,-17.81,;8.43,-19.19,;9.34,-20.47,;10.87,-20.35,;11.53,-18.95,;13.05,-19.07,;14.1,-17.95,;8.71,-21.89,;8.1,-23.32,;16.57,-11.77,;17.9,-11,;23.25,-11,;23.25,-9.46,;24.59,-8.69,;25.92,-9.46,;27.25,-8.69,;28.59,-9.46,;28.59,-11,;29.94,-11.77,;27.25,-11.77,;25.92,-11,;24.59,-11.77,)|
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
6.30n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2553-5 (2000)


BindingDB Entry DOI: 10.7270/Q24Q7X55
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50216355
PNG
(CHEMBL318925)
Show SMILES [H][C@]12CCc3c(OS(C)(=O)=O)cccc3[C@]1([H])CCCN2CCCCNC(=O)c1ccc(cc1)-c1ccccc1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
6.30n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 8: 2859-64 (1998)


BindingDB Entry DOI: 10.7270/Q2319Z1B
More data for this
Ligand-Target Pair
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