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Compile Data Set for Download or QSAR

Found 34120 hits with Last Name = 'he' and Initial = 'x'   
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
Mu-type opioid receptor


(MOUSE)
BDBM50033530
PNG
(CHEMBL121211 | N-[(3S,4S)-1-((R)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@H]1CCN(C[C@H](O)c2ccccc2)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22-/m0/s1
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0.00400n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.


J Med Chem 38: 3652-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50033531
PNG
(CHEMBL333410 | N-[1-(2-Hydroxy-2-phenyl-ethyl)-3-m...)
Show SMILES CCC(=O)N(C1CCN(CC(O)c2ccccc2)CC1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3
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0.00500n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.


J Med Chem 38: 3652-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50375695
PNG
(CHEMBL270984)
Show SMILES Cc1cc(O)cc(O)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C43H49N5O9/c1-27-20-32(49)23-38(50)33(27)24-34(44)41(53)48-25-31-17-9-8-16-30(31)22-37(48)40(52)47-36(21-28-12-4-2-5-13-28)39(51)46-35(42(54)55)18-10-11-19-45-43(56)57-26-29-14-6-3-7-15-29/h2-9,12-17,20,23,34-37,49-50H,10-11,18-19,21-22,24-26,44H2,1H3,(H,45,56)(H,46,51)(H,47,52)(H,54,55)/t34-,35-,36-,37+/m0/s1
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0.0190n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane


J Med Chem 51: 1817-23 (2008)


Article DOI: 10.1021/jm7014765
BindingDB Entry DOI: 10.7270/Q24T6K7K
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50083898
PNG
(8-Ethynyl-2-phenyl-2,5-dihydro-pyrazolo[4,3-c]quin...)
Show SMILES O=c1n([nH]c2c1cnc1ccc(cc21)C#C)-c1ccccc1
Show InChI InChI=1S/C18H11N3O/c1-2-12-8-9-16-14(10-12)17-15(11-19-16)18(22)21(20-17)13-6-4-3-5-7-13/h1,3-11,20H
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0.0200n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha-3-beta-3-gamma-2


J Med Chem 43: 71-95 (2000)


BindingDB Entry DOI: 10.7270/Q2W37X0J
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207116
PNG
(CHEMBL3905247 | US9550741, I-4)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cc2ccccc2[nH]1 |r,wU:6.6,wD:3.2,(25.87,-26.54,;26.59,-25.21,;25.82,-23.88,;24.29,-23.88,;23.52,-22.54,;21.97,-22.54,;21.2,-23.88,;19.67,-23.88,;18.9,-22.54,;17.36,-22.54,;16.59,-23.88,;15.06,-23.88,;14.29,-22.54,;15.06,-21.21,;16.59,-21.21,;12.75,-22.54,;11.83,-23.78,;10.4,-23.31,;10.4,-21.77,;9.27,-20.75,;9.58,-19.21,;11.07,-18.75,;12.13,-19.78,;11.83,-21.26,;21.97,-25.21,;23.52,-25.21,;28.13,-25.11,;28.95,-23.83,;30.43,-24.24,;31.72,-23.36,;33.1,-24.08,;33.15,-25.62,;31.87,-26.44,;30.48,-25.77,;29.05,-26.29,)|
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0.0290n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207116
PNG
(CHEMBL3905247 | US9550741, I-4)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cc2ccccc2[nH]1 |r,wU:6.6,wD:3.2,(25.87,-26.54,;26.59,-25.21,;25.82,-23.88,;24.29,-23.88,;23.52,-22.54,;21.97,-22.54,;21.2,-23.88,;19.67,-23.88,;18.9,-22.54,;17.36,-22.54,;16.59,-23.88,;15.06,-23.88,;14.29,-22.54,;15.06,-21.21,;16.59,-21.21,;12.75,-22.54,;11.83,-23.78,;10.4,-23.31,;10.4,-21.77,;9.27,-20.75,;9.58,-19.21,;11.07,-18.75,;12.13,-19.78,;11.83,-21.26,;21.97,-25.21,;23.52,-25.21,;28.13,-25.11,;28.95,-23.83,;30.43,-24.24,;31.72,-23.36,;33.1,-24.08,;33.15,-25.62,;31.87,-26.44,;30.48,-25.77,;29.05,-26.29,)|
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0.0290n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207116
PNG
(CHEMBL3905247 | US9550741, I-4)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cc2ccccc2[nH]1 |r,wU:6.6,wD:3.2,(25.87,-26.54,;26.59,-25.21,;25.82,-23.88,;24.29,-23.88,;23.52,-22.54,;21.97,-22.54,;21.2,-23.88,;19.67,-23.88,;18.9,-22.54,;17.36,-22.54,;16.59,-23.88,;15.06,-23.88,;14.29,-22.54,;15.06,-21.21,;16.59,-21.21,;12.75,-22.54,;11.83,-23.78,;10.4,-23.31,;10.4,-21.77,;9.27,-20.75,;9.58,-19.21,;11.07,-18.75,;12.13,-19.78,;11.83,-21.26,;21.97,-25.21,;23.52,-25.21,;28.13,-25.11,;28.95,-23.83,;30.43,-24.24,;31.72,-23.36,;33.1,-24.08,;33.15,-25.62,;31.87,-26.44,;30.48,-25.77,;29.05,-26.29,)|
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0.0290n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50083912
PNG
(2-(4-Ethynyl-phenyl)-2,5-dihydro-pyrazolo[4,3-c]qu...)
Show SMILES O=c1n([nH]c2c1cnc1ccccc21)-c1ccc(cc1)C#C
Show InChI InChI=1S/C18H11N3O/c1-2-12-7-9-13(10-8-12)21-18(22)15-11-19-16-6-4-3-5-14(16)17(15)20-21/h1,3-11,20H
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0.0300n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha-2-beta-3-gamma-2


J Med Chem 43: 71-95 (2000)


BindingDB Entry DOI: 10.7270/Q2W37X0J
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263372
PNG
(US9550741, I-6)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cc2ccccc2s1 |r,wU:3.2,wD:6.6,(-5.89,-.2,;-5.89,1.34,;-4.56,2.11,;-3.22,1.34,;-1.89,2.11,;-.56,1.34,;-.56,-.2,;.78,-.97,;2.11,-.2,;3.44,-.97,;3.44,-2.51,;4.78,-3.28,;6.11,-2.51,;6.11,-.97,;4.78,-.2,;7.45,-3.28,;7.45,-4.82,;8.91,-5.3,;9.81,-4.05,;11.35,-3.89,;11.97,-2.48,;11.07,-1.24,;9.54,-1.4,;8.91,-2.8,;-1.89,-.97,;-3.22,-.2,;-7.23,2.11,;-7.39,3.64,;-8.89,3.96,;-9.66,5.3,;-11.2,5.3,;-11.97,3.96,;-11.2,2.63,;-9.66,2.63,;-8.63,1.48,)|
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0.0350n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263372
PNG
(US9550741, I-6)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cc2ccccc2s1 |r,wU:3.2,wD:6.6,(-5.89,-.2,;-5.89,1.34,;-4.56,2.11,;-3.22,1.34,;-1.89,2.11,;-.56,1.34,;-.56,-.2,;.78,-.97,;2.11,-.2,;3.44,-.97,;3.44,-2.51,;4.78,-3.28,;6.11,-2.51,;6.11,-.97,;4.78,-.2,;7.45,-3.28,;7.45,-4.82,;8.91,-5.3,;9.81,-4.05,;11.35,-3.89,;11.97,-2.48,;11.07,-1.24,;9.54,-1.4,;8.91,-2.8,;-1.89,-.97,;-3.22,-.2,;-7.23,2.11,;-7.39,3.64,;-8.89,3.96,;-9.66,5.3,;-11.2,5.3,;-11.97,3.96,;-11.2,2.63,;-9.66,2.63,;-8.63,1.48,)|
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0.0350n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50083912
PNG
(2-(4-Ethynyl-phenyl)-2,5-dihydro-pyrazolo[4,3-c]qu...)
Show SMILES O=c1n([nH]c2c1cnc1ccccc21)-c1ccc(cc1)C#C
Show InChI InChI=1S/C18H11N3O/c1-2-12-7-9-13(10-8-12)21-18(22)15-11-19-16-6-4-3-5-14(16)17(15)20-21/h1,3-11,20H
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0.0400n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha-3-beta-3-gamma-2


J Med Chem 43: 71-95 (2000)


BindingDB Entry DOI: 10.7270/Q2W37X0J
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207143
PNG
(CHEMBL3966842 | US9550741, II-1)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1 |r,wU:4.3,wD:7.7,(11.63,-23.22,;13.07,-23.76,;11.88,-24.73,;13.9,-22.46,;15.43,-22.53,;16.27,-21.24,;17.8,-21.31,;18.51,-22.68,;20.04,-22.75,;20.87,-21.45,;22.41,-21.53,;23.25,-20.23,;24.78,-20.3,;25.49,-21.67,;24.66,-22.97,;23.12,-22.9,;27.03,-21.75,;27.88,-23.03,;29.36,-22.62,;29.43,-21.08,;30.62,-20.11,;30.37,-18.59,;28.93,-18.05,;27.74,-19.02,;27.99,-20.54,;17.68,-23.98,;16.14,-23.9,;13.77,-25.13,;15.29,-25.35,;15.54,-26.87,;14.18,-27.58,;13.08,-26.5,)|
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0.0430n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207143
PNG
(CHEMBL3966842 | US9550741, II-1)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1 |r,wU:4.3,wD:7.7,(11.63,-23.22,;13.07,-23.76,;11.88,-24.73,;13.9,-22.46,;15.43,-22.53,;16.27,-21.24,;17.8,-21.31,;18.51,-22.68,;20.04,-22.75,;20.87,-21.45,;22.41,-21.53,;23.25,-20.23,;24.78,-20.3,;25.49,-21.67,;24.66,-22.97,;23.12,-22.9,;27.03,-21.75,;27.88,-23.03,;29.36,-22.62,;29.43,-21.08,;30.62,-20.11,;30.37,-18.59,;28.93,-18.05,;27.74,-19.02,;27.99,-20.54,;17.68,-23.98,;16.14,-23.9,;13.77,-25.13,;15.29,-25.35,;15.54,-26.87,;14.18,-27.58,;13.08,-26.5,)|
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0.0430n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207143
PNG
(CHEMBL3966842 | US9550741, II-1)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1 |r,wU:4.3,wD:7.7,(11.63,-23.22,;13.07,-23.76,;11.88,-24.73,;13.9,-22.46,;15.43,-22.53,;16.27,-21.24,;17.8,-21.31,;18.51,-22.68,;20.04,-22.75,;20.87,-21.45,;22.41,-21.53,;23.25,-20.23,;24.78,-20.3,;25.49,-21.67,;24.66,-22.97,;23.12,-22.9,;27.03,-21.75,;27.88,-23.03,;29.36,-22.62,;29.43,-21.08,;30.62,-20.11,;30.37,-18.59,;28.93,-18.05,;27.74,-19.02,;27.99,-20.54,;17.68,-23.98,;16.14,-23.9,;13.77,-25.13,;15.29,-25.35,;15.54,-26.87,;14.18,-27.58,;13.08,-26.5,)|
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0.0430n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207162
PNG
(CHEMBL3918755 | US9550741, IV-1)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)Nc1ccccc1 |r,wU:3.2,wD:6.6,(50.44,-29.19,;50.04,-27.71,;51.06,-26.58,;52.54,-26.89,;53.62,-25.76,;55.11,-26.07,;55.56,-27.55,;57.05,-27.86,;58.13,-26.73,;59.62,-27.04,;60.07,-28.53,;61.61,-28.84,;62.64,-27.65,;62.13,-26.22,;60.64,-25.92,;64.13,-28.02,;64.74,-29.4,;66.28,-29.24,;66.59,-27.76,;67.92,-26.99,;67.92,-25.45,;66.59,-24.68,;65.25,-25.45,;65.25,-26.99,;54.55,-28.69,;53.06,-28.37,;48.55,-27.35,;47.47,-28.42,;45.98,-28.02,;44.98,-29.09,;45.27,-30.58,;46.75,-30.99,;47.88,-29.91,)|
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0.0430n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207155
PNG
(CHEMBL3895540)
Show SMILES CN([C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)S(=O)(=O)c1cccs1 |r,wU:2.1,wD:5.5,(23.14,-23.94,;23.62,-22.48,;25.13,-22.16,;25.61,-20.7,;27.11,-20.38,;28.14,-21.52,;29.64,-21.2,;30.67,-22.35,;32.18,-22.03,;33.21,-23.17,;34.72,-22.85,;35.19,-21.39,;34.16,-20.24,;32.66,-20.56,;36.7,-21.06,;37.33,-19.66,;38.86,-19.82,;39.18,-21.32,;40.51,-22.1,;40.51,-23.63,;39.18,-24.41,;37.84,-23.63,;37.84,-22.1,;27.67,-22.98,;26.16,-23.31,;22.59,-21.33,;21.1,-20.94,;21.51,-22.42,;23.07,-19.87,;22.16,-18.63,;23.07,-17.38,;24.53,-17.86,;24.53,-19.4,)|
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0.0460n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207141
PNG
(CHEMBL3920252)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccccc1 |r,wU:3.2,wD:6.6,(14.96,-24.92,;14.59,-23.44,;15.62,-22.31,;17.11,-22.62,;18.13,-21.49,;19.62,-21.8,;20.13,-23.23,;21.61,-23.59,;22.64,-22.41,;24.13,-22.77,;24.64,-24.21,;26.12,-24.52,;27.15,-23.39,;26.69,-21.95,;25.15,-21.6,;28.64,-23.69,;29.3,-25.13,;30.79,-24.97,;31.15,-23.44,;32.48,-22.67,;32.48,-21.13,;31.15,-20.36,;29.82,-21.13,;29.82,-22.67,;19.1,-24.41,;17.57,-24.1,;13.11,-23.03,;12.7,-21.54,;11.21,-21.18,;10.14,-22.26,;10.49,-23.75,;11.98,-24.16,)|
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0.0470n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
GABA receptor alpha-3/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50083893
PNG
(8-Bromo-2-phenyl-2,5-dihydro-pyrazolo[4,3-c]quinol...)
Show SMILES Brc1ccc2ncc3c([nH]n(-c4ccccc4)c3=O)c2c1
Show InChI InChI=1S/C16H10BrN3O/c17-10-6-7-14-12(8-10)15-13(9-18-14)16(21)20(19-15)11-4-2-1-3-5-11/h1-9,19H
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0.0500n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha-3-beta-3-gamma-2


J Med Chem 43: 71-95 (2000)


BindingDB Entry DOI: 10.7270/Q2W37X0J
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50017009
PNG
(2-Phenyl-2,3a-dihydro-pyrazolo[4,3-c]quinolin-3-on...)
Show SMILES O=c1n([nH]c2c1cnc1ccccc21)-c1ccccc1
Show InChI InChI=1S/C16H11N3O/c20-16-13-10-17-14-9-5-4-8-12(14)15(13)18-19(16)11-6-2-1-3-7-11/h1-10,18H
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0.0500n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha-1-beta-3-gamma-2


J Med Chem 43: 71-95 (2000)


BindingDB Entry DOI: 10.7270/Q2W37X0J
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207148
PNG
(CHEMBL3932186)
Show SMILES Clc1ccc2c(nsc2c1)N1CCN(C[C@H]2CC[C@H](CNC(=O)c3ccco3)CC2)CC1 |r,wU:18.20,wD:15.16,(61.66,-13.04,;60.17,-12.64,;59.14,-13.82,;57.6,-13.46,;57.14,-12.02,;55.75,-11.41,;55.91,-9.87,;57.39,-9.56,;58.17,-10.89,;59.71,-11.2,;54.42,-12.18,;53.09,-11.41,;51.75,-12.18,;51.75,-13.72,;50.42,-14.49,;49.09,-13.72,;49.09,-12.18,;47.75,-11.41,;46.41,-12.18,;45.08,-11.41,;43.75,-12.18,;42.42,-11.41,;42.31,-9.87,;41.14,-12.23,;41.09,-13.77,;39.6,-14.18,;38.78,-12.9,;39.75,-11.66,;46.41,-13.72,;47.75,-14.49,;53.09,-14.49,;54.42,-13.72,)|
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0.0510n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207154
PNG
(CHEMBL3902496)
Show SMILES CCC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:5.4,wD:8.8,(11.36,-23.72,;12.08,-25.09,;13.63,-25.17,;14.35,-26.54,;14.39,-23.84,;15.92,-23.82,;16.73,-22.48,;18.25,-22.47,;19.02,-23.77,;20.55,-23.8,;21.36,-22.41,;22.89,-22.44,;23.66,-23.75,;25.22,-23.71,;25.99,-22.39,;25.18,-21.09,;23.64,-21.06,;27.51,-22.37,;28.43,-23.64,;29.9,-23.16,;29.87,-21.58,;30.95,-20.55,;30.62,-19.05,;29.21,-18.57,;28.06,-19.61,;28.39,-21.11,;18.27,-25.14,;16.74,-25.17,)|
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0.0520n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207113
PNG
(CHEMBL3896937 | US9550741, IV-3)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)Nc1cccnc1 |r,wU:3.2,wD:6.6,(15.23,-21.5,;14.88,-22.99,;15.9,-24.12,;17.39,-23.82,;17.85,-22.32,;19.4,-22.02,;20.42,-23.15,;21.91,-22.84,;22.94,-23.97,;24.43,-23.66,;24.95,-22.17,;26.43,-21.87,;27.46,-22.99,;27,-24.48,;25.45,-24.79,;28.95,-22.68,;29.62,-21.3,;31.1,-21.45,;31.47,-22.94,;32.8,-23.71,;32.8,-25.25,;31.47,-26.02,;30.13,-25.25,;30.13,-23.71,;19.91,-24.63,;18.42,-24.95,;13.38,-23.35,;12.25,-22.27,;10.76,-22.68,;9.75,-21.6,;10.16,-20.12,;11.58,-19.7,;12.67,-20.78,)|
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0.0550n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207094
PNG
(CHEMBL3976282 | US9550741, I-2)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1 |r,wU:3.2,wD:6.6,(15.49,-22.15,;14.77,-20.77,;15.54,-19.44,;17.08,-19.44,;17.84,-18.11,;19.39,-18.11,;20.15,-19.44,;21.69,-19.44,;22.46,-18.11,;23.99,-18.11,;24.76,-19.44,;26.3,-19.44,;27.06,-18.11,;26.3,-16.77,;24.76,-16.77,;28.61,-18.11,;29.53,-19.33,;31.01,-18.87,;31.01,-17.34,;32.14,-16.31,;31.83,-14.78,;30.34,-14.31,;29.22,-15.34,;29.53,-16.88,;19.39,-20.77,;17.84,-20.77,;13.24,-20.67,;12.42,-19.38,;10.93,-19.79,;10.88,-21.34,;12.32,-21.9,)|
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0.0560n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207094
PNG
(CHEMBL3976282 | US9550741, I-2)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1 |r,wU:3.2,wD:6.6,(15.49,-22.15,;14.77,-20.77,;15.54,-19.44,;17.08,-19.44,;17.84,-18.11,;19.39,-18.11,;20.15,-19.44,;21.69,-19.44,;22.46,-18.11,;23.99,-18.11,;24.76,-19.44,;26.3,-19.44,;27.06,-18.11,;26.3,-16.77,;24.76,-16.77,;28.61,-18.11,;29.53,-19.33,;31.01,-18.87,;31.01,-17.34,;32.14,-16.31,;31.83,-14.78,;30.34,-14.31,;29.22,-15.34,;29.53,-16.88,;19.39,-20.77,;17.84,-20.77,;13.24,-20.67,;12.42,-19.38,;10.93,-19.79,;10.88,-21.34,;12.32,-21.9,)|
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0.0560n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207094
PNG
(CHEMBL3976282 | US9550741, I-2)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1 |r,wU:3.2,wD:6.6,(15.49,-22.15,;14.77,-20.77,;15.54,-19.44,;17.08,-19.44,;17.84,-18.11,;19.39,-18.11,;20.15,-19.44,;21.69,-19.44,;22.46,-18.11,;23.99,-18.11,;24.76,-19.44,;26.3,-19.44,;27.06,-18.11,;26.3,-16.77,;24.76,-16.77,;28.61,-18.11,;29.53,-19.33,;31.01,-18.87,;31.01,-17.34,;32.14,-16.31,;31.83,-14.78,;30.34,-14.31,;29.22,-15.34,;29.53,-16.88,;19.39,-20.77,;17.84,-20.77,;13.24,-20.67,;12.42,-19.38,;10.93,-19.79,;10.88,-21.34,;12.32,-21.9,)|
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0.0560n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207150
PNG
(CHEMBL3933256)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccnc1 |r,wU:4.3,wD:7.7,(11.6,-23.29,;13.06,-23.79,;11.89,-24.79,;13.85,-22.47,;15.38,-22.49,;16.18,-21.18,;17.72,-21.2,;18.47,-22.55,;20,-22.57,;20.8,-21.26,;22.33,-21.29,;23.12,-19.96,;24.66,-19.99,;25.41,-21.33,;24.62,-22.66,;23.08,-22.63,;26.95,-21.37,;27.83,-22.63,;29.3,-22.18,;29.33,-20.64,;30.5,-19.63,;30.2,-18.12,;28.74,-17.61,;27.58,-18.63,;27.88,-20.14,;17.67,-23.87,;16.13,-23.85,;13.81,-25.13,;15.34,-25.16,;16.09,-26.5,;15.3,-27.83,;13.75,-27.8,;13.01,-26.45,)|
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0.0580n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207158
PNG
(CHEMBL3982486 | US9550741, III-2)
Show SMILES CCOC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:6.5,wD:9.9,(23.48,-37.39,;25.01,-37.44,;25.84,-36.17,;27.39,-36.27,;28.1,-37.6,;28.15,-34.94,;29.7,-34.94,;30.48,-33.61,;32.01,-33.61,;32.78,-34.95,;34.32,-34.96,;35.09,-33.62,;36.64,-33.62,;37.41,-34.96,;38.95,-34.97,;39.72,-33.63,;38.95,-32.29,;37.42,-32.29,;41.26,-33.64,;42.19,-34.87,;43.56,-34.41,;43.57,-32.88,;44.7,-31.85,;44.39,-30.31,;43.02,-29.84,;41.84,-30.87,;42.19,-32.36,;32.01,-36.28,;30.47,-36.28,)|
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0.0580n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207158
PNG
(CHEMBL3982486 | US9550741, III-2)
Show SMILES CCOC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:6.5,wD:9.9,(23.48,-37.39,;25.01,-37.44,;25.84,-36.17,;27.39,-36.27,;28.1,-37.6,;28.15,-34.94,;29.7,-34.94,;30.48,-33.61,;32.01,-33.61,;32.78,-34.95,;34.32,-34.96,;35.09,-33.62,;36.64,-33.62,;37.41,-34.96,;38.95,-34.97,;39.72,-33.63,;38.95,-32.29,;37.42,-32.29,;41.26,-33.64,;42.19,-34.87,;43.56,-34.41,;43.57,-32.88,;44.7,-31.85,;44.39,-30.31,;43.02,-29.84,;41.84,-30.87,;42.19,-32.36,;32.01,-36.28,;30.47,-36.28,)|
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0.0580n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207158
PNG
(CHEMBL3982486 | US9550741, III-2)
Show SMILES CCOC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:6.5,wD:9.9,(23.48,-37.39,;25.01,-37.44,;25.84,-36.17,;27.39,-36.27,;28.1,-37.6,;28.15,-34.94,;29.7,-34.94,;30.48,-33.61,;32.01,-33.61,;32.78,-34.95,;34.32,-34.96,;35.09,-33.62,;36.64,-33.62,;37.41,-34.96,;38.95,-34.97,;39.72,-33.63,;38.95,-32.29,;37.42,-32.29,;41.26,-33.64,;42.19,-34.87,;43.56,-34.41,;43.57,-32.88,;44.7,-31.85,;44.39,-30.31,;43.02,-29.84,;41.84,-30.87,;42.19,-32.36,;32.01,-36.28,;30.47,-36.28,)|
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0.0580n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50033533
PNG
(CHEMBL121403 | N-[(3R,4R)-1-((S)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@@H]1CCN(C[C@@H](O)c2ccccc2)C[C@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22-/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.


J Med Chem 38: 3652-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50083898
PNG
(8-Ethynyl-2-phenyl-2,5-dihydro-pyrazolo[4,3-c]quin...)
Show SMILES O=c1n([nH]c2c1cnc1ccc(cc21)C#C)-c1ccccc1
Show InChI InChI=1S/C18H11N3O/c1-2-12-8-9-16-14(10-12)17-15(11-19-16)18(22)21(20-17)13-6-4-3-5-7-13/h1,3-11,20H
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0.0600n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha-2-beta-3-gamma-2


J Med Chem 43: 71-95 (2000)


BindingDB Entry DOI: 10.7270/Q2W37X0J
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50083893
PNG
(8-Bromo-2-phenyl-2,5-dihydro-pyrazolo[4,3-c]quinol...)
Show SMILES Brc1ccc2ncc3c([nH]n(-c4ccccc4)c3=O)c2c1
Show InChI InChI=1S/C16H10BrN3O/c17-10-6-7-14-12(8-10)15-13(9-18-14)16(21)20(19-15)11-4-2-1-3-5-11/h1-9,19H
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0.0600n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha-1-beta-3-gamma-2


J Med Chem 43: 71-95 (2000)


BindingDB Entry DOI: 10.7270/Q2W37X0J
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263429
PNG
(US9550741, III-11)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)OCc1ccccc1 |r,wU:3.2,wD:6.6,(-5.6,.24,;-5.6,1.78,;-4.26,2.55,;-2.93,1.78,;-1.6,2.55,;-.26,1.78,;-.26,.24,;1.07,-.53,;2.4,.24,;3.74,-.53,;3.74,-2.07,;5.07,-2.84,;6.41,-2.07,;6.41,-.53,;5.07,.24,;7.74,-2.84,;7.74,-4.38,;9.2,-4.86,;10.11,-3.61,;11.64,-3.45,;12.27,-2.04,;11.36,-.8,;9.83,-.96,;9.2,-2.37,;-1.6,-.53,;-2.93,.24,;-6.93,2.55,;-8.27,1.78,;-9.6,2.55,;-9.6,4.09,;-10.93,4.86,;-12.27,4.09,;-12.27,2.55,;-10.93,1.78,)|
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Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263429
PNG
(US9550741, III-11)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)OCc1ccccc1 |r,wU:3.2,wD:6.6,(-5.6,.24,;-5.6,1.78,;-4.26,2.55,;-2.93,1.78,;-1.6,2.55,;-.26,1.78,;-.26,.24,;1.07,-.53,;2.4,.24,;3.74,-.53,;3.74,-2.07,;5.07,-2.84,;6.41,-2.07,;6.41,-.53,;5.07,.24,;7.74,-2.84,;7.74,-4.38,;9.2,-4.86,;10.11,-3.61,;11.64,-3.45,;12.27,-2.04,;11.36,-.8,;9.83,-.96,;9.2,-2.37,;-1.6,-.53,;-2.93,.24,;-6.93,2.55,;-8.27,1.78,;-9.6,2.55,;-9.6,4.09,;-10.93,4.86,;-12.27,4.09,;-12.27,2.55,;-10.93,1.78,)|
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US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207115
PNG
(CHEMBL3948056)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:11.11,wD:14.15,(9.53,-25.15,;11.07,-25.16,;11.83,-26.49,;13.37,-26.5,;14.14,-25.16,;13.38,-23.83,;11.84,-23.82,;15.69,-25.17,;15.69,-26.71,;17.02,-25.94,;16.46,-23.84,;18,-23.84,;18.77,-22.51,;20.31,-22.51,;21.08,-23.85,;22.62,-23.85,;23.39,-22.53,;24.93,-22.52,;25.7,-21.2,;27.24,-21.2,;28.01,-22.53,;27.24,-23.86,;25.7,-23.86,;29.55,-22.54,;30.45,-23.79,;31.91,-23.32,;31.91,-21.78,;33.06,-20.75,;32.74,-19.24,;31.28,-18.76,;30.14,-19.79,;30.45,-21.29,;20.31,-25.18,;18.77,-25.18,)|
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0.0620n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263393
PNG
(US9550741, II-3)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1 |r,wU:4.3,wD:7.7,(-7.08,.38,;-7.08,1.92,;-7.08,3.46,;-5.75,2.69,;-4.41,1.92,;-3.08,2.7,;-1.75,1.92,;-1.75,.38,;-.41,-.39,;.92,.38,;2.26,-.39,;2.26,-1.93,;3.59,-2.7,;4.92,-1.93,;4.92,-.39,;3.59,.38,;6.26,-2.7,;6.26,-4.24,;7.72,-4.71,;8.63,-3.47,;10.16,-3.3,;10.78,-1.9,;9.88,-.65,;8.35,-.81,;7.72,-2.22,;-3.08,-.39,;-4.41,.38,;-8.41,2.69,;-8.41,4.23,;-9.88,4.71,;-10.78,3.46,;-9.88,2.22,)|
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Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263393
PNG
(US9550741, II-3)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1 |r,wU:4.3,wD:7.7,(-7.08,.38,;-7.08,1.92,;-7.08,3.46,;-5.75,2.69,;-4.41,1.92,;-3.08,2.7,;-1.75,1.92,;-1.75,.38,;-.41,-.39,;.92,.38,;2.26,-.39,;2.26,-1.93,;3.59,-2.7,;4.92,-1.93,;4.92,-.39,;3.59,.38,;6.26,-2.7,;6.26,-4.24,;7.72,-4.71,;8.63,-3.47,;10.16,-3.3,;10.78,-1.9,;9.88,-.65,;8.35,-.81,;7.72,-2.22,;-3.08,-.39,;-4.41,.38,;-8.41,2.69,;-8.41,4.23,;-9.88,4.71,;-10.78,3.46,;-9.88,2.22,)|
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Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207113
PNG
(CHEMBL3896937 | US9550741, IV-3)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)Nc1cccnc1 |r,wU:3.2,wD:6.6,(15.23,-21.5,;14.88,-22.99,;15.9,-24.12,;17.39,-23.82,;17.85,-22.32,;19.4,-22.02,;20.42,-23.15,;21.91,-22.84,;22.94,-23.97,;24.43,-23.66,;24.95,-22.17,;26.43,-21.87,;27.46,-22.99,;27,-24.48,;25.45,-24.79,;28.95,-22.68,;29.62,-21.3,;31.1,-21.45,;31.47,-22.94,;32.8,-23.71,;32.8,-25.25,;31.47,-26.02,;30.13,-25.25,;30.13,-23.71,;19.91,-24.63,;18.42,-24.95,;13.38,-23.35,;12.25,-22.27,;10.76,-22.68,;9.75,-21.6,;10.16,-20.12,;11.58,-19.7,;12.67,-20.78,)|
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Shanghai Institute of Pharmaceutical Industry

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US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207113
PNG
(CHEMBL3896937 | US9550741, IV-3)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)Nc1cccnc1 |r,wU:3.2,wD:6.6,(15.23,-21.5,;14.88,-22.99,;15.9,-24.12,;17.39,-23.82,;17.85,-22.32,;19.4,-22.02,;20.42,-23.15,;21.91,-22.84,;22.94,-23.97,;24.43,-23.66,;24.95,-22.17,;26.43,-21.87,;27.46,-22.99,;27,-24.48,;25.45,-24.79,;28.95,-22.68,;29.62,-21.3,;31.1,-21.45,;31.47,-22.94,;32.8,-23.71,;32.8,-25.25,;31.47,-26.02,;30.13,-25.25,;30.13,-23.71,;19.91,-24.63,;18.42,-24.95,;13.38,-23.35,;12.25,-22.27,;10.76,-22.68,;9.75,-21.6,;10.16,-20.12,;11.58,-19.7,;12.67,-20.78,)|
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US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50083912
PNG
(2-(4-Ethynyl-phenyl)-2,5-dihydro-pyrazolo[4,3-c]qu...)
Show SMILES O=c1n([nH]c2c1cnc1ccccc21)-c1ccc(cc1)C#C
Show InChI InChI=1S/C18H11N3O/c1-2-12-7-9-13(10-8-12)21-18(22)15-11-19-16-6-4-3-5-14(16)17(15)20-21/h1,3-11,20H
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0.0700n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha-1-beta-3-gamma-2


J Med Chem 43: 71-95 (2000)


BindingDB Entry DOI: 10.7270/Q2W37X0J
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263388
PNG
(US9550741, I-22)
Show SMILES O=C(N[C@@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cc2ccccc2[nH]1 |r,wU:3.2,6.6,(-5.89,-.2,;-5.89,1.34,;-4.56,2.11,;-3.22,1.34,;-3.22,-.2,;-1.89,-.97,;-.56,-.2,;.78,-.97,;2.11,-.2,;3.44,-.97,;3.44,-2.51,;4.78,-3.28,;6.11,-2.51,;6.11,-.97,;4.78,-.2,;7.45,-3.28,;7.45,-4.82,;8.91,-5.3,;9.81,-4.05,;11.35,-3.89,;11.97,-2.48,;11.07,-1.24,;9.54,-1.4,;8.91,-2.8,;-.56,1.34,;-1.89,2.11,;-7.23,2.11,;-7.39,3.64,;-8.89,3.96,;-9.66,5.3,;-11.2,5.3,;-11.97,3.96,;-11.2,2.63,;-9.66,2.63,;-8.63,1.48,)|
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Shanghai Institute of Pharmaceutical Industry

US Patent




US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263388
PNG
(US9550741, I-22)
Show SMILES O=C(N[C@@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cc2ccccc2[nH]1 |r,wU:3.2,6.6,(-5.89,-.2,;-5.89,1.34,;-4.56,2.11,;-3.22,1.34,;-3.22,-.2,;-1.89,-.97,;-.56,-.2,;.78,-.97,;2.11,-.2,;3.44,-.97,;3.44,-2.51,;4.78,-3.28,;6.11,-2.51,;6.11,-.97,;4.78,-.2,;7.45,-3.28,;7.45,-4.82,;8.91,-5.3,;9.81,-4.05,;11.35,-3.89,;11.97,-2.48,;11.07,-1.24,;9.54,-1.4,;8.91,-2.8,;-.56,1.34,;-1.89,2.11,;-7.23,2.11,;-7.39,3.64,;-8.89,3.96,;-9.66,5.3,;-11.2,5.3,;-11.97,3.96,;-11.2,2.63,;-9.66,2.63,;-8.63,1.48,)|
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Shanghai Institute of Pharmaceutical Industry

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US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263371
PNG
(US9550741, I-5)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cc2ccccc2o1 |r,wU:3.2,wD:6.6,(-5.89,-.2,;-5.89,1.34,;-4.56,2.11,;-3.22,1.34,;-1.89,2.11,;-.56,1.34,;-.56,-.2,;.78,-.97,;2.11,-.2,;3.44,-.97,;3.44,-2.51,;4.78,-3.28,;6.11,-2.51,;6.11,-.97,;4.78,-.2,;7.45,-3.28,;7.45,-4.82,;8.91,-5.3,;9.81,-4.05,;11.35,-3.89,;11.97,-2.48,;11.07,-1.24,;9.54,-1.4,;8.91,-2.8,;-1.89,-.97,;-3.22,-.2,;-7.23,2.11,;-7.39,3.64,;-8.89,3.96,;-9.66,5.3,;-11.2,5.3,;-11.97,3.96,;-11.2,2.63,;-9.66,2.63,;-8.63,1.48,)|
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Shanghai Institute of Pharmaceutical Industry

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US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263371
PNG
(US9550741, I-5)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cc2ccccc2o1 |r,wU:3.2,wD:6.6,(-5.89,-.2,;-5.89,1.34,;-4.56,2.11,;-3.22,1.34,;-1.89,2.11,;-.56,1.34,;-.56,-.2,;.78,-.97,;2.11,-.2,;3.44,-.97,;3.44,-2.51,;4.78,-3.28,;6.11,-2.51,;6.11,-.97,;4.78,-.2,;7.45,-3.28,;7.45,-4.82,;8.91,-5.3,;9.81,-4.05,;11.35,-3.89,;11.97,-2.48,;11.07,-1.24,;9.54,-1.4,;8.91,-2.8,;-1.89,-.97,;-3.22,-.2,;-7.23,2.11,;-7.39,3.64,;-8.89,3.96,;-9.66,5.3,;-11.2,5.3,;-11.97,3.96,;-11.2,2.63,;-9.66,2.63,;-8.63,1.48,)|
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US Patent US9550741 (2017)


BindingDB Entry DOI: 10.7270/Q2DN4726
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50033534
PNG
(CHEMBL338510 | N-[(3S,4S)-1-((S)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@H]1CCN(C[C@@H](O)c2ccccc2)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22+/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.


J Med Chem 38: 3652-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50083898
PNG
(8-Ethynyl-2-phenyl-2,5-dihydro-pyrazolo[4,3-c]quin...)
Show SMILES O=c1n([nH]c2c1cnc1ccc(cc21)C#C)-c1ccccc1
Show InChI InChI=1S/C18H11N3O/c1-2-12-8-9-16-14(10-12)17-15(11-19-16)18(22)21(20-17)13-6-4-3-5-7-13/h1,3-11,20H
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0.0800n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha-5-beta-3-gamma-2


J Med Chem 43: 71-95 (2000)


BindingDB Entry DOI: 10.7270/Q2W37X0J
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50083893
PNG
(8-Bromo-2-phenyl-2,5-dihydro-pyrazolo[4,3-c]quinol...)
Show SMILES Brc1ccc2ncc3c([nH]n(-c4ccccc4)c3=O)c2c1
Show InChI InChI=1S/C16H10BrN3O/c17-10-6-7-14-12(8-10)15-13(9-18-14)16(21)20(19-15)11-4-2-1-3-5-11/h1-9,19H
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0.0800n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha-2-beta-3-gamma-2


J Med Chem 43: 71-95 (2000)


BindingDB Entry DOI: 10.7270/Q2W37X0J
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50083898
PNG
(8-Ethynyl-2-phenyl-2,5-dihydro-pyrazolo[4,3-c]quin...)
Show SMILES O=c1n([nH]c2c1cnc1ccc(cc21)C#C)-c1ccccc1
Show InChI InChI=1S/C18H11N3O/c1-2-12-8-9-16-14(10-12)17-15(11-19-16)18(22)21(20-17)13-6-4-3-5-7-13/h1,3-11,20H
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0.0800n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha-1-beta-3-gamma-2


J Med Chem 43: 71-95 (2000)


BindingDB Entry DOI: 10.7270/Q2W37X0J
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50017009
PNG
(2-Phenyl-2,3a-dihydro-pyrazolo[4,3-c]quinolin-3-on...)
Show SMILES O=c1n([nH]c2c1cnc1ccccc21)-c1ccccc1
Show InChI InChI=1S/C16H11N3O/c20-16-13-10-17-14-9-5-4-8-12(14)15(13)18-19(16)11-6-2-1-3-7-11/h1-10,18H
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0.0800n/an/an/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha-2-beta-3-gamma-2


J Med Chem 43: 71-95 (2000)


BindingDB Entry DOI: 10.7270/Q2W37X0J
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50146972
PNG
((S)-4-(4-chlorobenzylamino)-2-amino-1-(piperidin-1...)
Show SMILES N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCCC1 |r|
Show InChI InChI=1S/C16H24ClN3O/c17-14-6-4-13(5-7-14)12-19-9-8-15(18)16(21)20-10-2-1-3-11-20/h4-7,15,19H,1-3,8-12,18H2/t15-/m0/s1
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0.0820n/an/an/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of DPP2 (unknown origin)


Bioorg Med Chem Lett 18: 4154-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.080
BindingDB Entry DOI: 10.7270/Q2G160N3
More data for this
Ligand-Target Pair
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