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Compile Data Set for Download or QSAR

Found 25216 hits with Last Name = 'lan' and Initial = 'm'   
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
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50282059
PNG
(CHEMBL433452 | quinuclidine derivative)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cccc2ccccc12 |wD:3.2,(5.68,-6.17,;5.7,-7.71,;7.04,-8.46,;8.37,-7.69,;9.7,-8.46,;11.03,-7.69,;10.21,-6.38,;9.12,-7.48,;8.35,-6.15,;9.69,-5.38,;11.03,-6.15,;4.37,-8.48,;4.37,-10.03,;3.02,-10.8,;1.69,-10.03,;1.69,-8.49,;.37,-7.72,;.36,-6.2,;1.69,-5.42,;3.02,-6.19,;3.02,-7.72,)|
Show InChI InChI=1S/C18H20N2O/c21-18(19-17-12-20-10-8-14(17)9-11-20)16-7-3-5-13-4-1-2-6-15(13)16/h1-7,14,17H,8-12H2,(H,19,21)/t17-/m0/s1
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>0.00000100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity at 5-hydroxytryptamine 3 receptor in rat entorhinal cortex by [3H]-BRL-43694 displacement.


Bioorg Med Chem Lett 3: 1555-1558 (1993)


Article DOI: 10.1016/S0960-894X(00)80017-7
BindingDB Entry DOI: 10.7270/Q2J38SHW
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50402775
PNG
(CHEMBL2208351)
Show SMILES CC1C2Cc3ccc(cc3C1(C)CCN2CC1CC1)C(=O)NCCc1ccc(cc1)-c1ccc2OCOc2c1 |TLB:15:14:1:4.9.3,8:9:1:14.13.12|
Show InChI InChI=1S/C34H38N2O3/c1-22-30-18-27-9-10-28(17-29(27)34(22,2)14-16-36(30)20-24-3-4-24)33(37)35-15-13-23-5-7-25(8-6-23)26-11-12-31-32(19-26)39-21-38-31/h5-12,17,19,22,24,30H,3-4,13-16,18,20-21H2,1-2H3,(H,35,37)
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0.00160n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 22: 7340-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.081
BindingDB Entry DOI: 10.7270/Q2N017Q6
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50180775
PNG
(CHEMBL386763 | FV-Aib-TDVGPFAF | [Aib29,Asp31,Pro3...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C59H81N11O15/c1-32(2)46(67-52(78)41(30-45(73)74)64-55(81)48(35(6)71)68-58(85)59(7,8)69-56(82)47(33(3)4)66-50(76)39(60)27-36-19-12-9-13-20-36)54(80)61-31-44(72)70-26-18-25-43(70)53(79)63-40(28-37-21-14-10-15-22-37)51(77)62-34(5)49(75)65-42(57(83)84)29-38-23-16-11-17-24-38/h9-17,19-24,32-35,39-43,46-48,71H,18,25-31,60H2,1-8H3,(H,61,80)(H,62,77)(H,63,79)(H,64,81)(H,65,75)(H,66,76)(H,67,78)(H,68,85)(H,69,82)(H,73,74)(H,83,84)/t34-,35+,39-,40-,41-,42-,43-,46-,47-,48-/m0/s1
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0.00200n/an/an/an/an/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells


J Med Chem 49: 616-24 (2006)


Article DOI: 10.1021/jm050613s
BindingDB Entry DOI: 10.7270/Q280526H
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50402777
PNG
(CHEMBL2208347)
Show SMILES C[C@H]1[C@H]2Cc3ccc(cc3[C@]1(C)CCN2CC1CC1)C(=O)NCCc1ccc(cc1)-c1ccc(O)cc1 |r,TLB:15:14:1:4.9.3|
Show InChI InChI=1S/C33H38N2O2/c1-22-31-20-27-9-10-28(19-30(27)33(22,2)16-18-35(31)21-24-3-4-24)32(37)34-17-15-23-5-7-25(8-6-23)26-11-13-29(36)14-12-26/h5-14,19,22,24,31,36H,3-4,15-18,20-21H2,1-2H3,(H,34,37)/t22-,31+,33+/m0/s1
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0.00490n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 22: 7340-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.081
BindingDB Entry DOI: 10.7270/Q2N017Q6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50402777
PNG
(CHEMBL2208347)
Show SMILES C[C@H]1[C@H]2Cc3ccc(cc3[C@]1(C)CCN2CC1CC1)C(=O)NCCc1ccc(cc1)-c1ccc(O)cc1 |r,TLB:15:14:1:4.9.3|
Show InChI InChI=1S/C33H38N2O2/c1-22-31-20-27-9-10-28(19-30(27)33(22,2)16-18-35(31)21-24-3-4-24)32(37)34-17-15-23-5-7-25(8-6-23)26-11-13-29(36)14-12-26/h5-14,19,22,24,31,36H,3-4,15-18,20-21H2,1-2H3,(H,34,37)/t22-,31+,33+/m0/s1
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0.00560n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 22: 7340-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.081
BindingDB Entry DOI: 10.7270/Q2N017Q6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50402776
PNG
(CHEMBL2208349)
Show SMILES CC1C2Cc3ccc(cc3C1(C)CCN2CC1CC1)C(=O)NCCc1ccc(cc1)-c1ccccc1O |TLB:15:14:1:4.9.3,8:9:1:14.13.12|
Show InChI InChI=1S/C33H38N2O2/c1-22-30-20-26-13-14-27(19-29(26)33(22,2)16-18-35(30)21-24-7-8-24)32(37)34-17-15-23-9-11-25(12-10-23)28-5-3-4-6-31(28)36/h3-6,9-14,19,22,24,30,36H,7-8,15-18,20-21H2,1-2H3,(H,34,37)
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0.00560n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 22: 7340-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.081
BindingDB Entry DOI: 10.7270/Q2N017Q6
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50180778
PNG
(CHEMBL2371891 | FV-Hyp-TDVGPFAF)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C60H81N11O16/c1-32(2)48(57(83)62-30-46(74)70-24-16-23-44(70)55(81)64-41(26-37-19-12-8-13-20-37)53(79)63-34(5)51(77)66-43(60(86)87)27-38-21-14-9-15-22-38)67-54(80)42(29-47(75)76)65-58(84)50(35(6)72)69-56(82)45-28-39(73)31-71(45)59(85)49(33(3)4)68-52(78)40(61)25-36-17-10-7-11-18-36/h7-15,17-22,32-35,39-45,48-50,72-73H,16,23-31,61H2,1-6H3,(H,62,83)(H,63,79)(H,64,81)(H,65,84)(H,66,77)(H,67,80)(H,68,78)(H,69,82)(H,75,76)(H,86,87)/t34-,35+,39+,40-,41-,42-,43-,44-,45-,48-,49-,50-/m0/s1
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0.00600n/an/an/an/an/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells


J Med Chem 49: 616-24 (2006)


Article DOI: 10.1021/jm050613s
BindingDB Entry DOI: 10.7270/Q280526H
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50402772
PNG
(CHEMBL2208350)
Show SMILES COc1ccc(cc1OC)-c1ccc(CCNC(=O)c2ccc3CC4C(C)C(C)(CCN4CC4CC4)c3c2)cc1 |TLB:32:31:25:22.36.23,37:36:25:31.30.29|
Show InChI InChI=1S/C35H42N2O3/c1-23-31-20-28-11-12-29(19-30(28)35(23,2)16-18-37(31)22-25-5-6-25)34(38)36-17-15-24-7-9-26(10-8-24)27-13-14-32(39-3)33(21-27)40-4/h7-14,19,21,23,25,31H,5-6,15-18,20,22H2,1-4H3,(H,36,38)
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0.00710n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 22: 7340-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.081
BindingDB Entry DOI: 10.7270/Q2N017Q6
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50093262
PNG
(CHEMBL131252 | N-(9-Methoxy-2,3-dihydro-1H-phenale...)
Show SMILES CCCC(=O)NCC1CCc2cccc3ccc(OC)c1c23
Show InChI InChI=1S/C19H23NO2/c1-3-5-17(21)20-12-15-9-8-13-6-4-7-14-10-11-16(22-2)19(15)18(13)14/h4,6-7,10-11,15H,3,5,8-9,12H2,1-2H3,(H,20,21)
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0.00800n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity for human melatonin receptor type 1A, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)


J Med Chem 43: 4051-62 (2000)


BindingDB Entry DOI: 10.7270/Q20Z72JX
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM126826
PNG
(US8785467, 1-29)
Show SMILES Cc1nc(C)c(CNc2nc(OCCCc3ccc4ccccc4n3)nc(Cl)c2C)s1
Show InChI InChI=1S/C23H24ClN5OS/c1-14-21(24)28-23(29-22(14)25-13-20-15(2)26-16(3)31-20)30-12-6-8-18-11-10-17-7-4-5-9-19(17)27-18/h4-5,7,9-11H,6,8,12-13H2,1-3H3,(H,25,28,29)
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0.00820n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay


J Med Chem 58: 7888-94 (2015)


BindingDB Entry DOI: 10.7270/Q26Q202C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melatonin receptor


(Homo sapiens (Human))
BDBM50093275
PNG
(CHEMBL132802 | N-(9-Methoxy-2,3-dihydro-1H-phenale...)
Show SMILES COc1ccc2cccc3CCC(CNC(C)=O)c1c23
Show InChI InChI=1S/C17H19NO2/c1-11(19)18-10-14-7-6-12-4-3-5-13-8-9-15(20-2)17(14)16(12)13/h3-5,8-9,14H,6-7,10H2,1-2H3,(H,18,19)
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0.0100n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity for human melatonin receptor type 1A, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)


J Med Chem 43: 4051-62 (2000)


BindingDB Entry DOI: 10.7270/Q20Z72JX
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50093293
PNG
(CHEMBL336054 | N-(4,9-Dimethoxy-2,3-dihydro-1H-phe...)
Show SMILES CCC(=O)NCC1CCc2c(OC)ccc3ccc(OC)c1c23
Show InChI InChI=1S/C19H23NO3/c1-4-17(21)20-11-13-5-8-14-15(22-2)9-6-12-7-10-16(23-3)19(13)18(12)14/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,20,21)
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0.0120n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity for human melatonin receptor type 1A, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)


J Med Chem 43: 4051-62 (2000)


BindingDB Entry DOI: 10.7270/Q20Z72JX
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50254566
PNG
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)
Show SMILES CC1C2Cc3ccc(cc3C1(C)CCN2CCc1ccccc1)C(N)=O |TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C23H28N2O/c1-16-21-15-18-8-9-19(22(24)26)14-20(18)23(16,2)11-13-25(21)12-10-17-6-4-3-5-7-17/h3-9,14,16,21H,10-13,15H2,1-2H3,(H2,24,26)
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0.0150n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 203-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.134
BindingDB Entry DOI: 10.7270/Q2RX9D1K
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50093286
PNG
(CHEMBL336509 | N-(4,9-Dimethoxy-2,3-dihydro-1H-phe...)
Show SMILES COc1ccc2ccc(OC)c3C(CNC(C)=O)CCc1c23
Show InChI InChI=1S/C18H21NO3/c1-11(20)19-10-13-4-7-14-15(21-2)8-5-12-6-9-16(22-3)18(13)17(12)14/h5-6,8-9,13H,4,7,10H2,1-3H3,(H,19,20)
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0.0150n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity for human melatonin receptor type 1A, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)


J Med Chem 43: 4051-62 (2000)


BindingDB Entry DOI: 10.7270/Q20Z72JX
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50093279
PNG
(CHEMBL340832 | N-(4,9-Dimethoxy-2,3-dihydro-1H-phe...)
Show SMILES CCCC(=O)NCC1CCc2c(OC)ccc3ccc(OC)c1c23
Show InChI InChI=1S/C20H25NO3/c1-4-5-18(22)21-12-14-6-9-15-16(23-2)10-7-13-8-11-17(24-3)20(14)19(13)15/h7-8,10-11,14H,4-6,9,12H2,1-3H3,(H,21,22)
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0.0160n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity for human melatonin receptor type 1A, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)


J Med Chem 43: 4051-62 (2000)


BindingDB Entry DOI: 10.7270/Q20Z72JX
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50402773
PNG
(CHEMBL2208358)
Show SMILES COc1cccc(c1)-c1ccc(CCNC(=O)c2ccc3CC4C(C)C(C)(CCN4CC4CC4)c3c2)cc1 |TLB:30:29:23:20.34.21,35:34:23:29.28.27|
Show InChI InChI=1S/C34H40N2O2/c1-23-32-21-28-13-14-29(20-31(28)34(23,2)16-18-36(32)22-25-7-8-25)33(37)35-17-15-24-9-11-26(12-10-24)27-5-4-6-30(19-27)38-3/h4-6,9-14,19-20,23,25,32H,7-8,15-18,21-22H2,1-3H3,(H,35,37)
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0.0180n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 22: 7340-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.081
BindingDB Entry DOI: 10.7270/Q2N017Q6
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50062162
PNG
(CHEMBL264010 | FVPTDVGPFAF)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C60H81N11O15/c1-33(2)48(67-54(79)42(31-47(74)75)65-58(83)50(36(6)72)69-56(81)45-25-17-27-71(45)59(84)49(34(3)4)68-52(77)40(61)28-37-18-10-7-11-19-37)57(82)62-32-46(73)70-26-16-24-44(70)55(80)64-41(29-38-20-12-8-13-21-38)53(78)63-35(5)51(76)66-43(60(85)86)30-39-22-14-9-15-23-39/h7-15,18-23,33-36,40-45,48-50,72H,16-17,24-32,61H2,1-6H3,(H,62,82)(H,63,78)(H,64,80)(H,65,83)(H,66,76)(H,67,79)(H,68,77)(H,69,81)(H,74,75)(H,85,86)/t35-,36+,40-,41-,42-,43-,44-,45-,48-,49-,50-/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells


J Med Chem 49: 616-24 (2006)


Article DOI: 10.1021/jm050613s
BindingDB Entry DOI: 10.7270/Q280526H
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM126825
PNG
(US8785467, 1-27)
Show SMILES Cc1nc(C)c(CNc2nc(OCCCc3nc4ccccc4[nH]3)nc(Cl)c2C)s1
Show InChI InChI=1S/C21H23ClN6OS/c1-12-19(22)27-21(28-20(12)23-11-17-13(2)24-14(3)30-17)29-10-6-9-18-25-15-7-4-5-8-16(15)26-18/h4-5,7-8H,6,9-11H2,1-3H3,(H,25,26)(H,23,27,28)
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0.0200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay


J Med Chem 58: 7888-94 (2015)


BindingDB Entry DOI: 10.7270/Q26Q202C
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50180781
PNG
(CHEMBL2371890 | FV-Tic-TDVGPFAF)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C65H83N11O15/c1-36(2)53(62(87)67-34-51(78)75-28-18-27-49(75)60(85)69-46(30-41-21-12-8-13-22-41)58(83)68-38(5)56(81)71-48(65(90)91)31-42-23-14-9-15-24-42)72-59(84)47(33-52(79)80)70-63(88)55(39(6)77)74-61(86)50-32-43-25-16-17-26-44(43)35-76(50)64(89)54(37(3)4)73-57(82)45(66)29-40-19-10-7-11-20-40/h7-17,19-26,36-39,45-50,53-55,77H,18,27-35,66H2,1-6H3,(H,67,87)(H,68,83)(H,69,85)(H,70,88)(H,71,81)(H,72,84)(H,73,82)(H,74,86)(H,79,80)(H,90,91)/t38-,39+,45-,46-,47-,48-,49-,50-,53-,54-,55-/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells


J Med Chem 49: 616-24 (2006)


Article DOI: 10.1021/jm050613s
BindingDB Entry DOI: 10.7270/Q280526H
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50402780
PNG
(CHEMBL2208348)
Show SMILES CC1C2Cc3ccc(cc3C1(C)CCN2CC1CC1)C(=O)NCCc1ccc(cc1)-c1cccc(O)c1 |TLB:15:14:1:4.9.3,8:9:1:14.13.12|
Show InChI InChI=1S/C33H38N2O2/c1-22-31-20-27-12-13-28(19-30(27)33(22,2)15-17-35(31)21-24-6-7-24)32(37)34-16-14-23-8-10-25(11-9-23)26-4-3-5-29(36)18-26/h3-5,8-13,18-19,22,24,31,36H,6-7,14-17,20-21H2,1-2H3,(H,34,37)
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0.0210n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 22: 7340-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.081
BindingDB Entry DOI: 10.7270/Q2N017Q6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50278436
PNG
((1R,13S,14R)-24-(cyclopropylmethyl)-13,20-dihydrox...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]4(Cc5[nH]c6ccccc6c5C[C@@]34O)c2c1O |r,TLB:10:9:7.30.6:28|
Show InChI InChI=1S/C27H29N3O3/c28-25(32)18-8-7-16-11-22-27(33)12-19-17-3-1-2-4-20(17)29-21(19)13-26(27,23(16)24(18)31)9-10-30(22)14-15-5-6-15/h1-4,7-8,15,22,29,31,33H,5-6,9-14H2,(H2,28,32)/t22-,26-,27-/m1/s1
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0.0250n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50093263
PNG
(CHEMBL133416 | Cyclopropanecarboxylic acid (4,9-di...)
Show SMILES COc1ccc2ccc(OC)c3C(CNC(=O)C4CC4)CCc1c23
Show InChI InChI=1S/C20H23NO3/c1-23-16-9-6-12-7-10-17(24-2)19-14(5-8-15(16)18(12)19)11-21-20(22)13-3-4-13/h6-7,9-10,13-14H,3-5,8,11H2,1-2H3,(H,21,22)
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0.0260n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity for human melatonin receptor type 1A, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)


J Med Chem 43: 4051-62 (2000)


BindingDB Entry DOI: 10.7270/Q20Z72JX
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |r|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
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0.0270n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Activity at human cloned kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 19: 203-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.134
BindingDB Entry DOI: 10.7270/Q2RX9D1K
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50060964
PNG
((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...)
Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
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0.0290n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




J Pharmacol Exp Ther 300: 478-86 (2002)


Article DOI: 10.1124/jpet.300.2.478
BindingDB Entry DOI: 10.7270/Q2HX1B77
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM85681
PNG
(PYY 3-36)
Show InChI InChI=1S/C175H271N51O56/c1-84(2)67-113(154(262)200-103(26-18-60-189-172(180)181)146(254)215-120(75-98-78-188-83-194-98)159(267)214-119(73-96-37-45-101(233)46-38-96)157(265)209-114(68-85(3)4)155(263)216-121(76-130(179)236)160(268)210-116(70-87(7)8)161(269)222-138(88(9)10)167(275)223-139(93(15)230)168(276)206-106(29-21-63-192-175(186)187)144(252)202-108(49-54-129(178)235)149(257)199-105(28-20-62-191-174(184)185)147(255)218-123(171(279)280)74-97-39-47-102(234)48-40-97)211-163(271)124(80-227)219-141(249)90(12)195-152(260)117(71-94-33-41-99(231)42-34-94)213-158(266)118(72-95-35-43-100(232)44-36-95)212-145(253)104(27-19-61-190-173(182)183)201-162(270)125(81-228)220-156(264)115(69-86(5)6)208-151(259)110(52-57-135(242)243)203-150(258)111(53-58-136(244)245)205-166(274)128-32-24-66-226(128)282(281)132(82-229)221-142(250)91(13)196-153(261)122(77-137(246)247)217-148(256)107(50-55-133(238)239)198-131(237)79-193-164(272)126-30-22-64-224(126)169(277)92(14)197-143(251)109(51-56-134(240)241)204-165(273)127-31-23-65-225(127)170(278)112(25-16-17-59-176)207-140(248)89(11)177/h33-48,78,83-93,103-128,132,138-139,227-234H,16-32,49-77,79-82,176-177H2,1-15H3,(H2,178,235)(H2,179,236)(H,188,194)(H,193,272)(H,195,260)(H,196,261)(H,197,251)(H,198,237)(H,199,257)(H,200,262)(H,201,270)(H,202,252)(H,203,258)(H,204,273)(H,205,274)(H,206,276)(H,207,248)(H,208,259)(H,209,265)(H,210,268)(H,211,271)(H,212,253)(H,213,266)(H,214,267)(H,215,254)(H,216,263)(H,217,256)(H,218,255)(H,219,249)(H,220,264)(H,221,250)(H,222,269)(H,223,275)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,279,280)(H4,180,181,189)(H4,182,183,190)(H4,184,185,191)(H4,186,187,192)/t89-,90-,91-,92-,93+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,132+,138-,139-/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



Federal Institute of Technology of Zurich

Curated by PDSP Ki Database




J Biol Chem 275: 36043-8 (2000)


Article DOI: 10.1074/jbc.M000626200
BindingDB Entry DOI: 10.7270/Q2PV6HX1
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50093264
PNG
(CHEMBL130214 | N-(8-Methoxy-acenaphthen-1-ylmethyl...)
Show SMILES CCCC(=O)NCC1Cc2cccc3ccc(OC)c1c23
Show InChI InChI=1S/C18H21NO2/c1-3-5-16(20)19-11-14-10-13-7-4-6-12-8-9-15(21-2)18(14)17(12)13/h4,6-9,14H,3,5,10-11H2,1-2H3,(H,19,20)
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0.0300n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity for human melatonin receptor type 1A, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)


J Med Chem 43: 4051-62 (2000)


BindingDB Entry DOI: 10.7270/Q20Z72JX
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50425202
PNG
(CHEMBL2314259)
Show SMILES COc1ccc2ccc(OC)c(\C=C\NC(C)=O)c2c1
Show InChI InChI=1S/C16H17NO3/c1-11(18)17-9-8-14-15-10-13(19-2)6-4-12(15)5-7-16(14)20-3/h4-10H,1-3H3,(H,17,18)/b9-8+
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0.0300n/an/an/an/an/an/an/an/a



Universit£ de Paris-Sud

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in HEK293 cells after 2 hrs by gamma counting


Bioorg Med Chem Lett 23: 430-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.069
BindingDB Entry DOI: 10.7270/Q2QJ7JM0
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50425203
PNG
(CHEMBL2314255)
Show SMILES COc1ccc2cccc(\C=C\NC(C)=O)c2c1
Show InChI InChI=1S/C15H15NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-10H,1-2H3,(H,16,17)/b9-8+
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0.0300n/an/an/an/an/an/an/an/a



Universit£ de Paris-Sud

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in HEK293 cells after 2 hrs by gamma counting


Bioorg Med Chem Lett 23: 430-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.069
BindingDB Entry DOI: 10.7270/Q2QJ7JM0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50135800
PNG
((-)-3-Hydroxy-N-cycloproypylmethylmorphinan Mandel...)
Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC3CC3)c2c1
Show InChI InChI=1S/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2/t17-,19+,20+/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.


J Med Chem 47: 165-74 (2003)


Article DOI: 10.1021/jm0304156
BindingDB Entry DOI: 10.7270/Q2KD1XB2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50412728
PNG
(CHEMBL521523)
Show SMILES C[C@H]1CN(Cc2cccc(c2)-c2cc(CNC(=O)c3cccc(CC4CCNCC4)c3)ccc2F)CCN1 |r|
Show InChI InChI=1S/C32H39FN4O/c1-23-21-37(15-14-35-23)22-27-5-3-6-28(18-27)30-19-26(8-9-31(30)33)20-36-32(38)29-7-2-4-25(17-29)16-24-10-12-34-13-11-24/h2-9,17-19,23-24,34-35H,10-16,20-22H2,1H3,(H,36,38)/t23-/m0/s1
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0.0316n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


J Med Chem 51: 5915-8 (2008)


Article DOI: 10.1021/jm800935u
BindingDB Entry DOI: 10.7270/Q21G0NHB
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50093264
PNG
(CHEMBL130214 | N-(8-Methoxy-acenaphthen-1-ylmethyl...)
Show SMILES CCCC(=O)NCC1Cc2cccc3ccc(OC)c1c23
Show InChI InChI=1S/C18H21NO2/c1-3-5-16(20)19-11-14-10-13-7-4-6-12-8-9-15(21-2)18(14)17(12)13/h4,6-9,14H,3,5,10-11H2,1-2H3,(H,19,20)
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0.0340n/an/an/an/an/an/an/an/a



Université de Paris-Sud

Curated by ChEMBL


Assay Description
Binding affinity for melatonin receptor type 1B, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)


J Med Chem 43: 4051-62 (2000)


BindingDB Entry DOI: 10.7270/Q20Z72JX
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50062641
PNG
(5-((R)-1-Azetidin-2-ylmethoxy)-2-chloro-pyridine |...)
Show SMILES Clc1ccc(OC[C@H]2CCN2)cn1 |r|
Show InChI InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1
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0.0340n/an/an/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [125I]alpha-bungarotoxin (alpha-BgT) from K28 cells expressing human Nicotinic acetylcholine recep...


J Med Chem 41: 407-12 (1998)


Article DOI: 10.1021/jm9706224
BindingDB Entry DOI: 10.7270/Q2CJ8F56
More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0400n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Neuropharmacology 35: 725-34 (1996)


Article DOI: 10.1016/0028-3908(96)84644-2
BindingDB Entry DOI: 10.7270/Q237777N
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50049750
PNG
((S)-3-(azetidin-2-ylmethoxy)pyridine | 3-((S)-1-Az...)
Show SMILES C(Oc1cccnc1)[C@@H]1CCN1 |r|
Show InChI InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Neuropharmacology 35: 725-34 (1996)


Article DOI: 10.1016/0028-3908(96)84644-2
BindingDB Entry DOI: 10.7270/Q237777N
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50015490
PNG
(CHEMBL438945 | H-YPSKPDNPGEDAPAEDMARYYSALRHYINLITR...)
Show InChI InChI=1S/C189H285N55O57S/c1-15-93(7)148(179(295)234-128(81-140(193)254)168(284)226-123(74-92(5)6)171(287)239-149(94(8)16-2)180(296)240-150(99(13)247)181(297)222-115(31-22-67-208-189(202)203)156(272)220-117(56-59-139(192)253)161(277)218-113(29-20-65-206-187(198)199)157(273)224-121(151(195)267)76-101-38-48-107(249)49-39-101)238-172(288)126(79-104-44-54-110(252)55-45-104)229-167(283)127(80-105-86-204-90-210-105)230-159(275)114(30-21-66-207-188(200)201)219-164(280)122(73-91(3)4)225-154(270)96(10)212-173(289)133(88-245)236-166(282)125(78-103-42-52-109(251)53-43-103)228-165(281)124(77-102-40-50-108(250)51-41-102)227-158(274)112(28-19-64-205-186(196)197)216-152(268)95(9)211-155(271)119(62-72-302-14)221-169(285)130(84-146(263)264)232-162(278)118(58-61-144(259)260)217-153(269)97(11)213-176(292)136-33-24-68-241(136)182(298)98(12)214-163(279)129(83-145(261)262)231-160(276)116(57-60-143(257)258)215-142(256)87-209-175(291)135-32-23-70-243(135)185(301)132(82-141(194)255)235-170(286)131(85-147(265)266)233-177(293)138-35-26-71-244(138)184(300)120(27-17-18-63-190)223-174(290)134(89-246)237-178(294)137-34-25-69-242(137)183(299)111(191)75-100-36-46-106(248)47-37-100/h36-55,86,90-99,111-138,148-150,245-252H,15-35,56-85,87-89,190-191H2,1-14H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,267)(H,204,210)(H,209,291)(H,211,271)(H,212,289)(H,213,292)(H,214,279)(H,215,256)(H,216,268)(H,217,269)(H,218,277)(H,219,280)(H,220,272)(H,221,285)(H,222,297)(H,223,290)(H,224,273)(H,225,270)(H,226,284)(H,227,274)(H,228,281)(H,229,283)(H,230,275)(H,231,276)(H,232,278)(H,233,293)(H,234,295)(H,235,286)(H,236,282)(H,237,294)(H,238,288)(H,239,287)(H,240,296)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t93-,94-,95-,96-,97-,98-,99+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,148-,149-,150-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Federal Institute of Technology of Zurich

Curated by PDSP Ki Database




J Biol Chem 275: 36043-8 (2000)


Article DOI: 10.1074/jbc.M000626200
BindingDB Entry DOI: 10.7270/Q2PV6HX1
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50425203
PNG
(CHEMBL2314255)
Show SMILES COc1ccc2cccc(\C=C\NC(C)=O)c2c1
Show InChI InChI=1S/C15H15NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-10H,1-2H3,(H,16,17)/b9-8+
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0.0400n/an/an/an/an/an/an/an/a



Universit£ de Paris-Sud

Curated by ChEMBL


Assay Description
Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in HEK293 cells after 2 hrs by gamma counting


Bioorg Med Chem Lett 23: 430-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.069
BindingDB Entry DOI: 10.7270/Q2QJ7JM0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50049750
PNG
((S)-3-(azetidin-2-ylmethoxy)pyridine | 3-((S)-1-Az...)
Show SMILES C(Oc1cccnc1)[C@@H]1CCN1 |r|
Show InChI InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]-cytisine binding from high-affinity Nicotinic acetylcholine receptor in rat brain (principall...


J Med Chem 41: 407-12 (1998)


Article DOI: 10.1021/jm9706224
BindingDB Entry DOI: 10.7270/Q2CJ8F56
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM126827
PNG
(US8785467, 1-32)
Show SMILES Cc1nc(C)c(CNc2nc(OCCOc3ccc4cccnc4n3)nc(Cl)c2C)s1
Show InChI InChI=1S/C21H21ClN6O2S/c1-12-18(22)27-21(28-19(12)24-11-16-13(2)25-14(3)31-16)30-10-9-29-17-7-6-15-5-4-8-23-20(15)26-17/h4-8H,9-11H2,1-3H3,(H,24,27,28)
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0.0400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay


J Med Chem 58: 7888-94 (2015)


BindingDB Entry DOI: 10.7270/Q26Q202C
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50062937
PNG
(CHEMBL3397908)
Show SMILES OC(=O)\C=C\C(O)=O.CNC(=O)c1ccc2ccn(C3CCN(CCc4c(OC)ccc5C(=O)CC(C)(C)Oc45)CC3)c2c1
Show InChI InChI=1S/C29H35N3O4/c1-29(2)18-25(33)22-7-8-26(35-4)23(27(22)36-29)12-15-31-13-10-21(11-14-31)32-16-9-19-5-6-20(17-24(19)32)28(34)30-3/h5-9,16-17,21H,10-15,18H2,1-4H3,(H,30,34)
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0.0450n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]MPPF from 5HT1A receptor in Sprague-Dawley rat hippocampal membrane fraction incubated for 60 mins by scintillation counting meth...


Bioorg Med Chem Lett 25: 998-1008 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.076
BindingDB Entry DOI: 10.7270/Q28S4RMQ
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50124648
PNG
(CHEMBL3622901)
Show SMILES Cc1nc(C)c(CNc2nc(OCCCc3cn4ccccc4n3)nc(Cl)c2C)s1
Show InChI InChI=1S/C21H23ClN6OS/c1-13-19(22)26-21(27-20(13)23-11-17-14(2)24-15(3)30-17)29-10-6-7-16-12-28-9-5-4-8-18(28)25-16/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,23,26,27)
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0.0470n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay


J Med Chem 58: 7888-94 (2015)


BindingDB Entry DOI: 10.7270/Q26Q202C
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0500n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Neuropharmacology 35: 725-34 (1996)


Article DOI: 10.1016/0028-3908(96)84644-2
BindingDB Entry DOI: 10.7270/Q237777N
More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50049750
PNG
((S)-3-(azetidin-2-ylmethoxy)pyridine | 3-((S)-1-Az...)
Show SMILES C(Oc1cccnc1)[C@@H]1CCN1 |r|
Show InChI InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Neuropharmacology 35: 725-34 (1996)


Article DOI: 10.1016/0028-3908(96)84644-2
BindingDB Entry DOI: 10.7270/Q237777N
More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50049750
PNG
((S)-3-(azetidin-2-ylmethoxy)pyridine | 3-((S)-1-Az...)
Show SMILES C(Oc1cccnc1)[C@@H]1CCN1 |r|
Show InChI InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Neuropharmacology 35: 725-34 (1996)


Article DOI: 10.1016/0028-3908(96)84644-2
BindingDB Entry DOI: 10.7270/Q237777N
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM22867
PNG
(1,1-diethyl-3-[(8beta)-6-methyl-9,10-didehydroergo...)
Show SMILES [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)NC(=O)N(CC)CC)c34 |r,c:12|
Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 791-804 (2002)


Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50277113
PNG
((1S,16R)-13-(cyclopropylmethyl)-1,6,16-trimethyl-5...)
Show SMILES C[C@H]1C2Cc3cc4[nH]c(C)nc4cc3[C@@]1(C)CCN2CC1CC1 |r,TLB:12:13:1:18.17.16,19:18:1:4.13.3|
Show InChI InChI=1S/C20H27N3/c1-12-19-9-15-8-17-18(22-13(2)21-17)10-16(15)20(12,3)6-7-23(19)11-14-4-5-14/h8,10,12,14,19H,4-7,9,11H2,1-3H3,(H,21,22)/t12-,19?,20-/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells


Bioorg Med Chem Lett 19: 365-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.076
BindingDB Entry DOI: 10.7270/Q2M0458C
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50419334
PNG
(CHEMBL1911965 | CHEMBL1911967)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CNC(=O)C1CO
Show InChI InChI=1S/C30H28F7N3O3/c1-15-7-19(31)5-6-20(15)21-11-24(22-12-39-26(42)23(22)14-41)38-13-25(21)40(4)27(43)28(2,3)16-8-17(29(32,33)34)10-18(9-16)30(35,36)37/h5-11,13,22-23,41H,12,14H2,1-4H3,(H,39,42)
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0.0501n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium l...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50254568
PNG
((2S,6S,11S)-6,11-Dimethyl-3-[(S)-1-(tetrahydro-fur...)
Show SMILES C[C@@H]1[C@@H]2Cc3ccc(cc3[C@@]1(C)CCN2C[C@@H]1CCCO1)C(N)=O |r,TLB:15:14:1:4.9.3|
Show InChI InChI=1S/C20H28N2O2/c1-13-18-11-14-5-6-15(19(21)23)10-17(14)20(13,2)7-8-22(18)12-16-4-3-9-24-16/h5-6,10,13,16,18H,3-4,7-9,11-12H2,1-2H3,(H2,21,23)/t13-,16+,18+,20+/m1/s1
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0.0520n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO form mu opioid receptor in guinea pig brain


Bioorg Med Chem Lett 19: 203-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.134
BindingDB Entry DOI: 10.7270/Q2RX9D1K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50165049
PNG
(17-cyclopropylmethyl-3,10-dihydroxy-13-oxo-(1R,9R,...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O
Show InChI InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)/t16-,20-,21-/m1/s1
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0.0520n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1 expressed in CHO cells using [3H]DAMGO as radioligand


Bioorg Med Chem Lett 15: 2107-10 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.032
BindingDB Entry DOI: 10.7270/Q2C24X63
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50001023
PNG
((2R,6R,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m0/s1
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0.0520n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes


Bioorg Med Chem Lett 11: 623-6 (2001)


BindingDB Entry DOI: 10.7270/Q2542MVZ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50001023
PNG
((2R,6R,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3|
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m0/s1
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0.0520n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Binding affinity to displace radioligand [3H]U-69593 on Opioid receptor kappa 1 in guinea pig membranes.


J Med Chem 43: 3558-65 (2000)


BindingDB Entry DOI: 10.7270/Q269749X
More data for this
Ligand-Target Pair
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