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Compile Data Set for Download or QSAR

Found 1123 hits with Last Name = 'yi' and Initial = 's'   
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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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0.0140n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Antagonistic activity against estrogen receptor beta in presence of 0.1 nM estradiol


J Med Chem 48: 5989-6003 (2005)


Article DOI: 10.1021/jm050226i
BindingDB Entry DOI: 10.7270/Q2B857P7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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0.0300n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Antagonistic activity against estrogen receptor alpha in presence of 0.1 nM estradiol


J Med Chem 48: 5989-6003 (2005)


Article DOI: 10.1021/jm050226i
BindingDB Entry DOI: 10.7270/Q2B857P7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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0.0400n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Antagonistic activity against estrogen receptor alpha in presence of 0.1 nM estradiol


J Med Chem 48: 5989-6003 (2005)


Article DOI: 10.1021/jm050226i
BindingDB Entry DOI: 10.7270/Q2B857P7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50173652
PNG
(2-(4-Hydroxy-phenyl)-1-[4-(2-piperidin-1-yl-ethoxy...)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(O)cc2C1)c1ccc(OCCN2CCCCC2)cc1 |t:8|
Show InChI InChI=1S/C28H29NO3/c30-23-8-4-20(5-9-23)27-19-22-18-24(31)10-13-26(22)28(27)21-6-11-25(12-7-21)32-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17,19H2
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0.190n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Antagonistic activity against estrogen receptor beta in presence of 0.1 nM estradiol


J Med Chem 48: 5989-6003 (2005)


Article DOI: 10.1021/jm050226i
BindingDB Entry DOI: 10.7270/Q2B857P7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50189257
PNG
(CHEMBL378753 | NalBzOH)
Show SMILES Oc1ccc2CC3N(CC=C)CCC45[C@H](Oc1c24)C(CCC35O)=NNC(=O)c1ccccc1 |w:23.28,TLB:22:21:7.11.12:17.5.4,THB:8:7:21:17.5.4,16:17:21:7.11.12|
Show InChI InChI=1S/C26H27N3O4/c1-2-13-29-14-12-25-21-17-8-9-19(30)22(21)33-23(25)18(10-11-26(25,32)20(29)15-17)27-28-24(31)16-6-4-3-5-7-16/h2-9,20,23,30,32H,1,10-15H2,(H,28,31)/t20?,23-,25?,26?/m1/s1
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0.200n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain


Bioorg Med Chem Lett 16: 4291-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.060
BindingDB Entry DOI: 10.7270/Q2XG9RXF
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50295066
PNG
((2S)-8-Methyl-2-{[4-(6-nitroquinolin-2-yl)piperazi...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(ccc5n4)[N+]([O-])=O)COc3ccc2n1 |r|
Show InChI InChI=1S/C26H25N5O4/c1-17-2-5-21-23(27-17)7-8-24-26(21)35-20(16-34-24)15-29-10-12-30(13-11-29)25-9-3-18-14-19(31(32)33)4-6-22(18)28-25/h2-9,14,20H,10-13,15-16H2,1H3/t20-/m0/s1
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0.25n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Nociceptin receptor


(Cavia porcellus)
BDBM50189257
PNG
(CHEMBL378753 | NalBzOH)
Show SMILES Oc1ccc2CC3N(CC=C)CCC45[C@H](Oc1c24)C(CCC35O)=NNC(=O)c1ccccc1 |w:23.28,TLB:22:21:7.11.12:17.5.4,THB:8:7:21:17.5.4,16:17:21:7.11.12|
Show InChI InChI=1S/C26H27N3O4/c1-2-13-29-14-12-25-21-17-8-9-19(30)22(21)33-23(25)18(10-11-26(25,32)20(29)15-17)27-28-24(31)16-6-4-3-5-7-16/h2-9,20,23,30,32H,1,10-15H2,(H,28,31)/t20?,23-,25?,26?/m1/s1
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0.300n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of radiolabeled NalBzOH from kappa3 opioid receptor in Hartley guinea pig brain


Bioorg Med Chem Lett 16: 4291-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.060
BindingDB Entry DOI: 10.7270/Q2XG9RXF
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50068133
PNG
((4S,7S,13S)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-p...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C30H38ClN5O7S2/c1-29(2)23(35-25(39)20(32)13-16-7-11-19(37)12-8-16)27(41)33-15-22(38)34-21(14-17-5-9-18(31)10-6-17)26(40)36-24(28(42)43)30(3,4)45-44-29/h5-12,20-21,23-24,37H,13-15,32H2,1-4H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)(H,42,43)/t20-,21-,23-,24-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guinea pig brain


Bioorg Med Chem Lett 16: 4291-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.060
BindingDB Entry DOI: 10.7270/Q2XG9RXF
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50010698
PNG
((-)6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]qu...)
Show SMILES CN1CCc2cc(O)cc-3c2[C@H]1Cc1ccc(O)c(O)c-31 |r|
Show InChI InChI=1S/C17H17NO3/c1-18-5-4-10-6-11(19)8-12-15(10)13(18)7-9-2-3-14(20)17(21)16(9)12/h2-3,6,8,13,19-21H,4-5,7H2,1H3/t13-/m1/s1
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0.380n/an/an/an/an/an/an/an/a



University of Debrecen

Curated by ChEMBL


Assay Description
Displacement of [3H]raclopride from dopamine D2 receptor in rat striatal membrane


Bioorg Med Chem 16: 4563-8 (2008)


Article DOI: 10.1016/j.bmc.2008.02.038
BindingDB Entry DOI: 10.7270/Q24J0DW0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50189257
PNG
(CHEMBL378753 | NalBzOH)
Show SMILES Oc1ccc2CC3N(CC=C)CCC45[C@H](Oc1c24)C(CCC35O)=NNC(=O)c1ccccc1 |w:23.28,TLB:22:21:7.11.12:17.5.4,THB:8:7:21:17.5.4,16:17:21:7.11.12|
Show InChI InChI=1S/C26H27N3O4/c1-2-13-29-14-12-25-21-17-8-9-19(30)22(21)33-23(25)18(10-11-26(25,32)20(29)15-17)27-28-24(31)16-6-4-3-5-7-16/h2-9,20,23,30,32H,1,10-15H2,(H,28,31)/t20?,23-,25?,26?/m1/s1
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0.400n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of radiolabeled U69593 from kappa1 opioid receptor in Hartley guinea pig brain


Bioorg Med Chem Lett 16: 4291-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.060
BindingDB Entry DOI: 10.7270/Q2XG9RXF
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50016786
PNG
((R)-2-Fluoro-6-methyl-5,6,6a,7-tetrahydro-4H-diben...)
Show SMILES CN1CCc2cc(F)cc-3c2[C@H]1Cc1ccc(O)c(O)c-31 |r|
Show InChI InChI=1S/C17H16FNO2/c1-19-5-4-10-6-11(18)8-12-15(10)13(19)7-9-2-3-14(20)17(21)16(9)12/h2-3,6,8,13,20-21H,4-5,7H2,1H3/t13-/m1/s1
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0.430n/an/an/an/an/an/an/an/a



University of Debrecen

Curated by ChEMBL


Assay Description
Displacement of [3H]raclopride from dopamine D2 receptor in rat striatal membrane


Bioorg Med Chem 16: 4563-8 (2008)


Article DOI: 10.1016/j.bmc.2008.02.038
BindingDB Entry DOI: 10.7270/Q24J0DW0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50173663
PNG
(4-[5-Hydroxy-2-(4-hydroxy-phenyl)-3H-inden-1-yl]-b...)
Show SMILES NC(=O)c1ccc(cc1)C1=C(Cc2cc(O)ccc12)c1ccc(O)cc1 |t:10|
Show InChI InChI=1S/C22H17NO3/c23-22(26)15-3-1-14(2-4-15)21-19-10-9-18(25)11-16(19)12-20(21)13-5-7-17(24)8-6-13/h1-11,24-25H,12H2,(H2,23,26)
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0.460n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Antagonistic activity against estrogen receptor beta in presence of 0.1 nM estradiol


J Med Chem 48: 5989-6003 (2005)


Article DOI: 10.1021/jm050226i
BindingDB Entry DOI: 10.7270/Q2B857P7
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50173654
PNG
(1-(4-Chloro-phenyl)-2-(4-hydroxy-phenyl)-3H-inden-...)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(O)cc2C1)c1ccc(Cl)cc1 |t:8|
Show InChI InChI=1S/C21H15ClO2/c22-16-5-1-14(2-6-16)21-19-10-9-18(24)11-15(19)12-20(21)13-3-7-17(23)8-4-13/h1-11,23-24H,12H2
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0.490n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Antagonistic activity against estrogen receptor beta in presence of 0.1 nM estradiol


J Med Chem 48: 5989-6003 (2005)


Article DOI: 10.1021/jm050226i
BindingDB Entry DOI: 10.7270/Q2B857P7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50189256
PNG
(CHEMBL385048 | M3Pr6S)
Show SMILES CCC(=O)Oc1ccc2C[C@@H]3[C@@H]4C=C[C@H](OS([O-])(=O)=O)[C@@H]5Oc1c2[C@]45CC[NH+]3C |c:12,TLB:22:23:11:27.25.26,7:8:11:27.25.26|
Show InChI InChI=1S/C20H23NO7S/c1-3-16(22)26-14-6-4-11-10-13-12-5-7-15(28-29(23,24)25)19-20(12,8-9-21(13)2)17(11)18(14)27-19/h4-7,12-13,15,19H,3,8-10H2,1-2H3,(H,23,24,25)/t12-,13+,15-,19-,20-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain


Bioorg Med Chem Lett 16: 4291-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.060
BindingDB Entry DOI: 10.7270/Q2XG9RXF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50173655
PNG
(1-(4-Amino-phenyl)-2-(4-hydroxy-phenyl)-3H-inden-5...)
Show SMILES Nc1ccc(cc1)C1=C(Cc2cc(O)ccc12)c1ccc(O)cc1 |t:8|
Show InChI InChI=1S/C21H17NO2/c22-16-5-1-14(2-6-16)21-19-10-9-18(24)11-15(19)12-20(21)13-3-7-17(23)8-4-13/h1-11,23-24H,12,22H2
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0.670n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Antagonistic activity against estrogen receptor alpha in presence of 0.1 nM estradiol


J Med Chem 48: 5989-6003 (2005)


Article DOI: 10.1021/jm050226i
BindingDB Entry DOI: 10.7270/Q2B857P7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50381677
PNG
(CHEMBL1256748 | U-69593)
Show SMILES CN([C@H]1C[C@@]2(CCCO2)CC[C@@H]1N1CCCC1)C(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)20-17-22(11-7-15-26-22)12-10-19(20)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22+/m0/s1
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0.700n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of radiolabeled U69593 from kappa1 opioid receptor in Hartley guinea pig brain


Bioorg Med Chem Lett 16: 4291-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.060
BindingDB Entry DOI: 10.7270/Q2XG9RXF
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50189251
PNG
(CHEMBL213228 | M3P6S)
Show SMILES C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4OS([O-])(=O)=O)ccc5OC(=O)C(C)(C)C |c:16,THB:7:8:12:1.3.2,21:9:12:1.3.2|
Show InChI InChI=1S/C22H27NO7S/c1-21(2,3)20(24)28-15-7-5-12-11-14-13-6-8-16(30-31(25,26)27)19-22(13,9-10-23(14)4)17(12)18(15)29-19/h5-8,13-14,16,19H,9-11H2,1-4H3,(H,25,26,27)/t13-,14+,16-,19-,22-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain


Bioorg Med Chem Lett 16: 4291-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.060
BindingDB Entry DOI: 10.7270/Q2XG9RXF
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50189252
PNG
(CHEMBL214040 | M3A6S)
Show SMILES C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4OS([O-])(=O)=O)ccc5OC(C)=O |c:16,THB:7:8:12:1.3.2,21:9:12:1.3.2|
Show InChI InChI=1S/C19H21NO7S/c1-10(21)25-14-5-3-11-9-13-12-4-6-15(27-28(22,23)24)18-19(12,7-8-20(13)2)16(11)17(14)26-18/h3-6,12-13,15,18H,7-9H2,1-2H3,(H,22,23,24)/t12-,13+,15-,18-,19-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain


Bioorg Med Chem Lett 16: 4291-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.060
BindingDB Entry DOI: 10.7270/Q2XG9RXF
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50295064
PNG
((2S)-2-{[4-(6-Chloroquinolin-2-yl)piperazin-1-yl]m...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(Cl)ccc5n4)COc3ccc2n1 |r|
Show InChI InChI=1S/C26H25ClN4O2/c1-17-2-5-21-23(28-17)7-8-24-26(21)33-20(16-32-24)15-30-10-12-31(13-11-30)25-9-3-18-14-19(27)4-6-22(18)29-25/h2-9,14,20H,10-13,15-16H2,1H3/t20-/m0/s1
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0.880n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50189247
PNG
(CHEMBL1418 | M6S)
Show SMILES C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4OS([O-])(=O)=O)ccc5O |c:16,THB:7:8:12:1.3.2,21:9:12:1.3.2|
Show InChI InChI=1S/C17H19NO6S/c1-18-7-6-17-10-3-5-13(24-25(20,21)22)16(17)23-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19H,6-8H2,1H3,(H,20,21,22)/t10-,11+,13-,16-,17-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain


Bioorg Med Chem Lett 16: 4291-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.060
BindingDB Entry DOI: 10.7270/Q2XG9RXF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM86708
PNG
(CAS_146714-97-8 | CHEMBL31354 | CHEMBL514874 | CHE...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
Show InChI InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
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0.900n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50157952
PNG
(2-Morpholin-4-yl-N-(5-sulfamoyl-[1,3,4]thiadiazol-...)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)CN2CCOCC2)s1
Show InChI InChI=1S/C8H13N5O4S2/c9-19(15,16)8-12-11-7(18-8)10-6(14)5-13-1-3-17-4-2-13/h1-5H2,(H2,9,15,16)(H,10,11,14)
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0.900n/an/an/an/an/an/an/an/a



Harran University

Curated by ChEMBL


Assay Description
Inhibitory potency against human cloned Carbonic anhydrase II expressed in Escherichia coli strain BL21


Bioorg Med Chem Lett 15: 367-72 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.070
BindingDB Entry DOI: 10.7270/Q2B858WB
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50173660
PNG
(2-(4-Hydroxy-phenyl)-1-(4-trifluoromethyl-phenyl)-...)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(O)cc2C1)c1ccc(cc1)C(F)(F)F |t:8|
Show InChI InChI=1S/C22H15F3O2/c23-22(24,25)16-5-1-14(2-6-16)21-19-10-9-18(27)11-15(19)12-20(21)13-3-7-17(26)8-4-13/h1-11,26-27H,12H2
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0.910n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Antagonistic activity against estrogen receptor beta in presence of 0.1 nM estradiol


J Med Chem 48: 5989-6003 (2005)


Article DOI: 10.1021/jm050226i
BindingDB Entry DOI: 10.7270/Q2B857P7
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50160612
PNG
(CHEMBL362823 | [2-(2,3-Dihydro-benzo[1,4]dioxin-5-...)
Show SMILES Fc1ccc2[nH]cc([C@H]3CC[C@@H](CC3)NCCOc3cccc4OCCOc34)c2c1 |wU:11.14,wD:8.7,(7.58,-3.4,;7.58,-1.87,;8.92,-1.08,;8.92,.47,;7.58,1.23,;7.26,2.74,;5.71,2.89,;5.11,1.49,;3.59,1.17,;2.56,2.31,;1.06,2,;.57,.54,;1.62,-.62,;3.12,-.29,;-.93,.21,;-1.42,-1.25,;-2.91,-1.57,;-3.94,-.41,;-5.46,-.75,;-5.46,-2.29,;-6.8,-3.06,;-8.13,-2.29,;-8.13,-.75,;-9.46,,;-9.46,1.54,;-8.13,2.31,;-6.8,1.54,;-6.82,.02,;6.25,.46,;6.25,-1.08,)|
Show InChI InChI=1S/C24H27FN2O3/c25-17-6-9-21-19(14-17)20(15-27-21)16-4-7-18(8-5-16)26-10-11-28-22-2-1-3-23-24(22)30-13-12-29-23/h1-3,6,9,14-16,18,26-27H,4-5,7-8,10-13H2/t16-,18-
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1.05n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity determined against Serotonin transporter determined bydisplacement of [3H]-paroxetine from rat cortical membranes


Bioorg Med Chem Lett 15: 911-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.064
BindingDB Entry DOI: 10.7270/Q2VD6XZH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50160611
PNG
(CHEMBL359549 | [4-(5-Fluoro-1H-indol-3-yl)-cyclohe...)
Show SMILES Fc1ccc2[nH]cc([C@H]3CC[C@@H](CC3)NCCOc3cccc4[nH]ccc34)c2c1 |wU:11.14,wD:8.7,(7.29,-3.35,;7.29,-1.79,;8.62,-1.03,;8.62,.53,;7.29,1.29,;6.96,2.81,;5.43,2.97,;4.81,1.55,;3.29,1.24,;2.26,2.38,;.76,2.06,;.27,.6,;1.32,-.56,;2.82,-.24,;-1.23,.27,;-1.72,-1.19,;-3.22,-1.5,;-4.25,-.36,;-5.77,-.69,;-5.77,-2.23,;-7.11,-3,;-8.44,-2.23,;-8.47,-.69,;-9.6,.35,;-8.98,1.77,;-7.42,1.58,;-7.12,.09,;5.95,.53,;5.95,-1.03,)|
Show InChI InChI=1S/C24H26FN3O/c25-17-6-9-23-20(14-17)21(15-28-23)16-4-7-18(8-5-16)26-12-13-29-24-3-1-2-22-19(24)10-11-27-22/h1-3,6,9-11,14-16,18,26-28H,4-5,7-8,12-13H2/t16-,18-
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1.08n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity determined against human 5-hydroxytryptamine 1A receptors transfected into CHO cells.


Bioorg Med Chem Lett 15: 911-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.064
BindingDB Entry DOI: 10.7270/Q2VD6XZH
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50019056
PNG
((S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guinea pig brain


Bioorg Med Chem Lett 16: 4291-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.060
BindingDB Entry DOI: 10.7270/Q2XG9RXF
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50295055
PNG
(2-(4-{[(2S)-8-Methyl-2,3-dihydro[1,4]dioxino[2,3-f...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCCN(CC4)c4ccc5cc(ccc5n4)C#N)COc3ccc2n1 |r|
Show InChI InChI=1S/C28H27N5O2/c1-19-3-6-23-25(30-19)8-9-26-28(23)35-22(18-34-26)17-32-11-2-12-33(14-13-32)27-10-5-21-15-20(16-29)4-7-24(21)31-27/h3-10,15,22H,2,11-14,17-18H2,1H3/t22-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain


Bioorg Med Chem Lett 16: 4291-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.060
BindingDB Entry DOI: 10.7270/Q2XG9RXF
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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1.10n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50010697
PNG
((R)-(-)-2-methoxyapomorphine | (R)-2-Methoxy-6-met...)
Show SMILES COc1cc2CCN(C)[C@@H]3Cc4ccc(O)c(O)c4-c(c1)c23 |r|
Show InChI InChI=1S/C18H19NO3/c1-19-6-5-11-7-12(22-2)9-13-16(11)14(19)8-10-3-4-15(20)18(21)17(10)13/h3-4,7,9,14,20-21H,5-6,8H2,1-2H3/t14-/m1/s1
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1.12n/an/an/an/an/an/an/an/a



University of Debrecen

Curated by ChEMBL


Assay Description
Displacement of [3H]raclopride from dopamine D2 receptor in rat striatal membrane


Bioorg Med Chem 16: 4563-8 (2008)


Article DOI: 10.1016/j.bmc.2008.02.038
BindingDB Entry DOI: 10.7270/Q24J0DW0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50173659
PNG
(1,2-Bis-(4-hydroxy-phenyl)-3H-inden-5-ol | CHEMBL2...)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(O)cc2C1)c1ccc(O)cc1 |t:8|
Show InChI InChI=1S/C21H16O3/c22-16-5-1-13(2-6-16)20-12-15-11-18(24)9-10-19(15)21(20)14-3-7-17(23)8-4-14/h1-11,22-24H,12H2
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1.30n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Antagonistic activity against estrogen receptor beta in presence of 0.1 nM estradiol


J Med Chem 48: 5989-6003 (2005)


Article DOI: 10.1021/jm050226i
BindingDB Entry DOI: 10.7270/Q2B857P7
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50173668
PNG
(2-(4-Hydroxy-phenyl)-1-p-tolyl-3H-inden-5-ol | CHE...)
Show SMILES Cc1ccc(cc1)C1=C(Cc2cc(O)ccc12)c1ccc(O)cc1 |t:8|
Show InChI InChI=1S/C22H18O2/c1-14-2-4-16(5-3-14)22-20-11-10-19(24)12-17(20)13-21(22)15-6-8-18(23)9-7-15/h2-12,23-24H,13H2,1H3
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1.30n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Antagonistic activity against estrogen receptor beta in presence of 0.1 nM estradiol


J Med Chem 48: 5989-6003 (2005)


Article DOI: 10.1021/jm050226i
BindingDB Entry DOI: 10.7270/Q2B857P7
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50189257
PNG
(CHEMBL378753 | NalBzOH)
Show SMILES Oc1ccc2CC3N(CC=C)CCC45[C@H](Oc1c24)C(CCC35O)=NNC(=O)c1ccccc1 |w:23.28,TLB:22:21:7.11.12:17.5.4,THB:8:7:21:17.5.4,16:17:21:7.11.12|
Show InChI InChI=1S/C26H27N3O4/c1-2-13-29-14-12-25-21-17-8-9-19(30)22(21)33-23(25)18(10-11-26(25,32)20(29)15-17)27-28-24(31)16-6-4-3-5-7-16/h2-9,20,23,30,32H,1,10-15H2,(H,28,31)/t20?,23-,25?,26?/m1/s1
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1.40n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guinea pig brain


Bioorg Med Chem Lett 16: 4291-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.060
BindingDB Entry DOI: 10.7270/Q2XG9RXF
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50295863
PNG
(CHEMBL562935 | N-Ethyl-2-(4-hydroxyphenyl)-norapom...)
Show SMILES CCN1CCc2cc(cc-3c2[C@H]1Cc1ccc(O)c(O)c-31)-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C24H23NO3/c1-2-25-10-9-16-11-17(14-3-6-18(26)7-4-14)12-19-22(16)20(25)13-15-5-8-21(27)24(28)23(15)19/h3-8,11-12,20,26-28H,2,9-10,13H2,1H3/t20-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of [3H]raclopride from rat dopamine D2short receptor expressed in CHO-K1 cells by liquid scintillation counting


Bioorg Med Chem 17: 4756-62 (2009)


Article DOI: 10.1016/j.bmc.2009.04.047
BindingDB Entry DOI: 10.7270/Q2KD1XZ4
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50189258
PNG
(CHEMBL385448 | DM6S)
Show SMILES C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3CC[C@@H]4OS([O-])(=O)=O)ccc5O |THB:7:8:12:1.3.2,21:9:12:1.3.2|
Show InChI InChI=1S/C17H21NO6S/c1-18-7-6-17-10-3-5-13(24-25(20,21)22)16(17)23-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19H,3,5-8H2,1H3,(H,20,21,22)/t10-,11+,13-,16-,17-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Displacement of radiolabeled DAMGO from mu opioid receptor in Hartley guinea pig brain


Bioorg Med Chem Lett 16: 4291-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.060
BindingDB Entry DOI: 10.7270/Q2XG9RXF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295054
PNG
((2S)-2-{[4-(6-Fluoroquinolin-2-yl)-1,4-diazepan-1-...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCCN(CC4)c4ccc5cc(F)ccc5n4)COc3ccc2n1 |r|
Show InChI InChI=1S/C27H27FN4O2/c1-18-3-6-22-24(29-18)8-9-25-27(22)34-21(17-33-25)16-31-11-2-12-32(14-13-31)26-10-4-19-15-20(28)5-7-23(19)30-26/h3-10,15,21H,2,11-14,16-17H2,1H3/t21-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50157949
PNG
(2-(4-Methyl-piperazin-1-yl)-N-(5-sulfamoyl-[1,3,4]...)
Show SMILES CN1CCN(CC(=O)Nc2nnc(s2)S(N)(=O)=O)CC1
Show InChI InChI=1S/C9H16N6O3S2/c1-14-2-4-15(5-3-14)6-7(16)11-8-12-13-9(19-8)20(10,17)18/h2-6H2,1H3,(H2,10,17,18)(H,11,12,16)
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1.60n/an/an/an/an/an/an/an/a



Harran University

Curated by ChEMBL


Assay Description
Inhibitory potency against human cloned Carbonic anhydrase II expressed in Escherichia coli strain BL21


Bioorg Med Chem Lett 15: 367-72 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.070
BindingDB Entry DOI: 10.7270/Q2B858WB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50173652
PNG
(2-(4-Hydroxy-phenyl)-1-[4-(2-piperidin-1-yl-ethoxy...)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(O)cc2C1)c1ccc(OCCN2CCCCC2)cc1 |t:8|
Show InChI InChI=1S/C28H29NO3/c30-23-8-4-20(5-9-23)27-19-22-18-24(31)10-13-26(22)28(27)21-6-11-25(12-7-21)32-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17,19H2
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1.70n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Antagonistic activity against estrogen receptor alpha in presence of 0.1 nM estradiol


J Med Chem 48: 5989-6003 (2005)


Article DOI: 10.1021/jm050226i
BindingDB Entry DOI: 10.7270/Q2B857P7
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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1.70n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor beta in a competitive binding assay using fluorescently labelled estradiol


J Med Chem 48: 5989-6003 (2005)


Article DOI: 10.1021/jm050226i
BindingDB Entry DOI: 10.7270/Q2B857P7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50160611
PNG
(CHEMBL359549 | [4-(5-Fluoro-1H-indol-3-yl)-cyclohe...)
Show SMILES Fc1ccc2[nH]cc([C@H]3CC[C@@H](CC3)NCCOc3cccc4[nH]ccc34)c2c1 |wU:11.14,wD:8.7,(7.29,-3.35,;7.29,-1.79,;8.62,-1.03,;8.62,.53,;7.29,1.29,;6.96,2.81,;5.43,2.97,;4.81,1.55,;3.29,1.24,;2.26,2.38,;.76,2.06,;.27,.6,;1.32,-.56,;2.82,-.24,;-1.23,.27,;-1.72,-1.19,;-3.22,-1.5,;-4.25,-.36,;-5.77,-.69,;-5.77,-2.23,;-7.11,-3,;-8.44,-2.23,;-8.47,-.69,;-9.6,.35,;-8.98,1.77,;-7.42,1.58,;-7.12,.09,;5.95,.53,;5.95,-1.03,)|
Show InChI InChI=1S/C24H26FN3O/c25-17-6-9-23-20(14-17)21(15-28-23)16-4-7-18(8-5-16)26-12-13-29-24-3-1-2-22-19(24)10-11-27-22/h1-3,6,9-11,14-16,18,26-28H,4-5,7-8,12-13H2/t16-,18-
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1.73n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity determined against Serotonin transporter determined bydisplacement of [3H]-paroxetine from rat cortical membranes


Bioorg Med Chem Lett 15: 911-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.064
BindingDB Entry DOI: 10.7270/Q2VD6XZH
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50251027
PNG
((R)-(-)-2-(4-Hydroxyphenyl)-apomorphine hydrochlor...)
Show SMILES CN1CCc2cc(cc-3c2[C@H]1Cc1ccc(O)c(O)c-31)-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C23H21NO3/c1-24-9-8-15-10-16(13-2-5-17(25)6-3-13)11-18-21(15)19(24)12-14-4-7-20(26)23(27)22(14)18/h2-7,10-11,19,25-27H,8-9,12H2,1H3/t19-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



University of Debrecen

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in SF9 cells


Bioorg Med Chem 16: 3773-9 (2008)


Article DOI: 10.1016/j.bmc.2008.01.057
BindingDB Entry DOI: 10.7270/Q2959HB7
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50157958
PNG
(2-(4-Benzyl-piperazin-1-yl)-N-(5-sulfamoyl-[1,3,4]...)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)CN2CCN(Cc3ccccc3)CC2)s1
Show InChI InChI=1S/C15H20N6O3S2/c16-26(23,24)15-19-18-14(25-15)17-13(22)11-21-8-6-20(7-9-21)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H2,16,23,24)(H,17,18,22)
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1.80n/an/an/an/an/an/an/an/a



Harran University

Curated by ChEMBL


Assay Description
Inhibitory potency against human cloned Carbonic anhydrase II expressed in Escherichia coli strain BL21


Bioorg Med Chem Lett 15: 367-72 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.070
BindingDB Entry DOI: 10.7270/Q2B858WB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50208974
PNG
(CHEMBL390543 | N-cyclohexyl-2-(2,4-dichlorophenyl)...)
Show SMILES Cc1ccc(cc1)-n1cc(nc1-c1ccc(Cl)cc1Cl)C(=O)NC1CCCCC1
Show InChI InChI=1S/C23H23Cl2N3O/c1-15-7-10-18(11-8-15)28-14-21(23(29)26-17-5-3-2-4-6-17)27-22(28)19-12-9-16(24)13-20(19)25/h7-14,17H,2-6H2,1H3,(H,26,29)
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1.90n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50157950
PNG
(3-(4-Methyl-piperazin-1-yl)-N-(5-sulfamoyl-[1,3,4]...)
Show SMILES CN1CCN(CCC(=O)Nc2nnc(s2)S(N)(=O)=O)CC1
Show InChI InChI=1S/C10H18N6O3S2/c1-15-4-6-16(7-5-15)3-2-8(17)12-9-13-14-10(20-9)21(11,18)19/h2-7H2,1H3,(H2,11,18,19)(H,12,13,17)
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1.90n/an/an/an/an/an/an/an/a



Harran University

Curated by ChEMBL


Assay Description
Inhibitory potency against human cloned Carbonic anhydrase II expressed in Escherichia coli strain BL21


Bioorg Med Chem Lett 15: 367-72 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.070
BindingDB Entry DOI: 10.7270/Q2B858WB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50295055
PNG
(2-(4-{[(2S)-8-Methyl-2,3-dihydro[1,4]dioxino[2,3-f...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCCN(CC4)c4ccc5cc(ccc5n4)C#N)COc3ccc2n1 |r|
Show InChI InChI=1S/C28H27N5O2/c1-19-3-6-23-25(30-19)8-9-26-28(23)35-22(18-34-26)17-32-11-2-12-33(14-13-32)27-10-5-21-15-20(16-29)4-7-24(21)31-27/h3-10,15,22H,2,11-14,17-18H2,1H3/t22-/m0/s1
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2n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50295866
PNG
(CHEMBL560721 | N-Propyl-2-(4-hydroxyphenyl)-norapo...)
Show SMILES CCCN1CCc2cc(cc-3c2[C@H]1Cc1ccc(O)c(O)c-31)-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C25H25NO3/c1-2-10-26-11-9-17-12-18(15-3-6-19(27)7-4-15)13-20-23(17)21(26)14-16-5-8-22(28)25(29)24(16)20/h3-8,12-13,21,27-29H,2,9-11,14H2,1H3/t21-/m1/s1
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2n/an/an/an/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Displacement of [3H]raclopride from rat dopamine D2short receptor expressed in CHO-K1 cells by liquid scintillation counting


Bioorg Med Chem 17: 4756-62 (2009)


Article DOI: 10.1016/j.bmc.2009.04.047
BindingDB Entry DOI: 10.7270/Q2KD1XZ4
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50173660
PNG
(2-(4-Hydroxy-phenyl)-1-(4-trifluoromethyl-phenyl)-...)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(O)cc2C1)c1ccc(cc1)C(F)(F)F |t:8|
Show InChI InChI=1S/C22H15F3O2/c23-22(24,25)16-5-1-14(2-6-16)21-19-10-9-18(27)11-15(19)12-20(21)13-3-7-17(26)8-4-13/h1-11,26-27H,12H2
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2.10n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Antagonistic activity against estrogen receptor alpha in presence of 0.1 nM estradiol


J Med Chem 48: 5989-6003 (2005)


Article DOI: 10.1021/jm050226i
BindingDB Entry DOI: 10.7270/Q2B857P7
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50173655
PNG
(1-(4-Amino-phenyl)-2-(4-hydroxy-phenyl)-3H-inden-5...)
Show SMILES Nc1ccc(cc1)C1=C(Cc2cc(O)ccc12)c1ccc(O)cc1 |t:8|
Show InChI InChI=1S/C21H17NO2/c22-16-5-1-14(2-6-16)21-19-10-9-18(24)11-15(19)12-20(21)13-3-7-17(23)8-4-13/h1-11,23-24H,12,22H2
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2.20n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Antagonistic activity against estrogen receptor beta in presence of 0.1 nM estradiol


J Med Chem 48: 5989-6003 (2005)


Article DOI: 10.1021/jm050226i
BindingDB Entry DOI: 10.7270/Q2B857P7
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50208948
PNG
(2-(2-chlorophenyl)-1-(4-chlorophenyl)-N-cyclohexyl...)
Show SMILES Clc1ccc(cc1)-n1cc(nc1-c1ccccc1Cl)C(=O)NC1CCCCC1
Show InChI InChI=1S/C22H21Cl2N3O/c23-15-10-12-17(13-11-15)27-14-20(22(28)25-16-6-2-1-3-7-16)26-21(27)18-8-4-5-9-19(18)24/h4-5,8-14,16H,1-3,6-7H2,(H,25,28)
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2.20n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50295053
PNG
((S)-2-((4-(1H-Indol-3-yl)-5,6-dihydropyridin-1(2H)...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCC(=CC4)c4c[nH]c5ccccc45)COc3ccc2n1 |r,c:12|
Show InChI InChI=1S/C26H25N3O2/c1-17-6-7-21-24(28-17)8-9-25-26(21)31-19(16-30-25)15-29-12-10-18(11-13-29)22-14-27-23-5-3-2-4-20(22)23/h2-10,14,19,27H,11-13,15-16H2,1H3/t19-/m0/s1
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2.34n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
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