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Compile Data Set for Download or QSAR

Found 2399 hits with Last Name = 'smit' and Initial = 'ab'   
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
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50370582
PNG
(CHEMBL1791306)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@H](C)O
Show InChI InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42-,43-,50-,51+,52-,53+,54-,55-,56+,57-,58-,59-,62+,63+/m0/s1
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>0.0700n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human somatostatin receptor type 2


J Med Chem 48: 4025-30 (2005)


Article DOI: 10.1021/jm058184l
BindingDB Entry DOI: 10.7270/Q2736RP5
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50085050
PNG
(CHEMBL152690 | H-Dmt-c [-D-Orn-2-Nal-D-Pro-Gly-])
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C36H44N6O6/c1-21-15-26(43)16-22(2)27(21)19-28(37)33(45)40-29-9-5-13-38-32(44)20-39-35(47)31-10-6-14-42(31)36(48)30(41-34(29)46)18-23-11-12-24-7-3-4-8-25(24)17-23/h3-4,7-8,11-12,15-17,28-31,43H,5-6,9-10,13-14,18-20,37H2,1-2H3,(H,38,44)(H,39,47)(H,40,45)(H,41,46)/t28-,29+,30-,31+/m0/s1
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0.467n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montr£al

Curated by ChEMBL


Assay Description
Binding affinity was determined by displacement of [3H]- DSLET at Opioid receptor delta 1 in rat brain membrane homogenates


J Med Chem 43: 551-9 (2000)


BindingDB Entry DOI: 10.7270/Q2WQ04H9
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50085050
PNG
(CHEMBL152690 | H-Dmt-c [-D-Orn-2-Nal-D-Pro-Gly-])
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C36H44N6O6/c1-21-15-26(43)16-22(2)27(21)19-28(37)33(45)40-29-9-5-13-38-32(44)20-39-35(47)31-10-6-14-42(31)36(48)30(41-34(29)46)18-23-11-12-24-7-3-4-8-25(24)17-23/h3-4,7-8,11-12,15-17,28-31,43H,5-6,9-10,13-14,18-20,37H2,1-2H3,(H,38,44)(H,39,47)(H,40,45)(H,41,46)/t28-,29+,30-,31+/m0/s1
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0.476n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montr£al

Curated by ChEMBL


Assay Description
Binding affinity was determined by displacement of [3H]- DAMGO at Opioid receptor mu 1 in rat brain membrane homogenates


J Med Chem 43: 551-9 (2000)


BindingDB Entry DOI: 10.7270/Q2WQ04H9
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50370578
PNG
(CHEMBL1791304)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnccn2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@H](C)O
Show InChI InChI=1S/C74H102N20O19S2/c1-39(77)62(100)82-35-59(99)83-56-37-114-115-38-57(74(112)113)92-70(108)55(36-95)91-73(111)61(41(3)97)94-69(107)51(29-43-18-8-5-9-19-43)90-72(110)60(40(2)96)93-64(102)49(23-13-15-25-76)84-66(104)52(30-44-33-81-47-21-11-10-20-46(44)47)87-65(103)50(28-42-16-6-4-7-17-42)86-67(105)53(31-45-34-79-26-27-80-45)88-68(106)54(32-58(78)98)89-63(101)48(85-71(56)109)22-12-14-24-75/h4-11,16-21,26-27,33-34,39-41,48-57,60-61,81,95-97H,12-15,22-25,28-32,35-38,75-77H2,1-3H3,(H2,78,98)(H,82,100)(H,83,99)(H,84,104)(H,85,109)(H,86,105)(H,87,103)(H,88,106)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t39-,40-,41-,48-,49+,50+,51-,52-,53-,54+,55-,56-,57-,60+,61+/m0/s1
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1n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human somatostatin receptor type 2


J Med Chem 48: 4025-30 (2005)


Article DOI: 10.1021/jm058184l
BindingDB Entry DOI: 10.7270/Q2736RP5
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50370577
PNG
(CHEMBL1791312)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2cnccn2)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@H](C)O
Show InChI InChI=1S/C74H102N20O19S2/c1-39(77)62(100)82-35-59(99)83-56-37-114-115-38-57(74(112)113)92-70(108)55(36-95)91-73(111)61(41(3)97)94-69(107)53(31-45-34-79-26-27-80-45)90-72(110)60(40(2)96)93-64(102)49(23-13-15-25-76)84-67(105)52(30-44-33-81-47-21-11-10-20-46(44)47)88-66(104)51(29-43-18-8-5-9-19-43)86-65(103)50(28-42-16-6-4-7-17-42)87-68(106)54(32-58(78)98)89-63(101)48(85-71(56)109)22-12-14-24-75/h4-11,16-21,26-27,33-34,39-41,48-57,60-61,81,95-97H,12-15,22-25,28-32,35-38,75-77H2,1-3H3,(H2,78,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t39-,40-,41-,48-,49+,50-,51+,52-,53-,54+,55-,56-,57-,60+,61+/m0/s1
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1n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human somatostatin receptor type 2


J Med Chem 48: 4025-30 (2005)


Article DOI: 10.1021/jm058184l
BindingDB Entry DOI: 10.7270/Q2736RP5
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Aplysia Californica)
BDBM50080818
PNG
((-)-lobeline | 2-(6-(2-Hydroxy-2-phenylethyl)-1-me...)
Show SMILES CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1
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2.51n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillat...


Bioorg Med Chem Lett 22: 1448-54 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.008
BindingDB Entry DOI: 10.7270/Q26Q1ZHD
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50417105
PNG
(CHEMBL1258240)
Show SMILES Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)cc1 |r,wU:9.8,wD:16.18,TLB:17:16:12.11:14.15,THB:8:9:12.11:14.15,(27.75,3.41,;26.42,4.2,;25.08,3.44,;23.76,4.23,;23.78,5.77,;22.46,6.56,;21.11,5.81,;21.09,4.27,;19.79,6.6,;18.44,5.84,;16.97,6.48,;15.62,5.88,;15.35,4.48,;16.71,5.11,;16.46,7.02,;16.9,8.14,;18.25,4.46,;19.01,3.12,;18.23,1.79,;16.69,1.81,;15.91,.49,;16.66,-.85,;18.21,-.86,;18.99,.46,;25.12,6.53,;26.44,5.74,)|
Show InChI InChI=1S/C20H22BrN3O2/c21-16-3-5-17(6-4-16)23-20(25)26-19-15-7-10-24(11-8-15)18(19)12-14-2-1-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H,23,25)/t18-,19+/m0/s1
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2.69n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50393247
PNG
(CHEMBL1258006)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(5.71,-17.16,;5.73,-15.62,;4.4,-14.83,;3.06,-15.59,;1.59,-14.95,;.24,-15.55,;-.04,-16.95,;1.33,-16.32,;1.07,-14.41,;1.52,-13.3,;2.87,-16.97,;3.63,-18.31,;2.84,-19.64,;1.3,-19.62,;.52,-20.94,;1.28,-22.29,;2.83,-22.3,;3.61,-20.97,;7.07,-14.87,;7.24,-13.35,;8.76,-13.04,;9.54,-11.72,;11.07,-11.74,;11.83,-13.08,;11.04,-14.41,;9.51,-14.39,;8.47,-15.52,)|
Show InChI InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21+/m0/s1
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2.75n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
D(3) dopamine receptor


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



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


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


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



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


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


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



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q2JS9SMH
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))
BDBM50370582
PNG
(CHEMBL1791306)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@H](C)O
Show InChI InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42-,43-,50-,51+,52-,53+,54-,55-,56+,57-,58-,59-,62+,63+/m0/s1
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3.70n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human somatostatin receptor type 4


J Med Chem 48: 4025-30 (2005)


Article DOI: 10.1021/jm058184l
BindingDB Entry DOI: 10.7270/Q2736RP5
More data for this
Ligand-Target Pair
D(3) dopamine receptor


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



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


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


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



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


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


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



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q2JS9SMH
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50080818
PNG
((-)-lobeline | 2-(6-(2-Hydroxy-2-phenylethyl)-1-me...)
Show SMILES CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1
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5.01n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting


Bioorg Med Chem Lett 22: 1448-54 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.008
BindingDB Entry DOI: 10.7270/Q26Q1ZHD
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50218403
PNG
(CHEMBL86032)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCc3ccc(cc3CC2)C#N)CC1)c1ccc2OCC(=O)Nc2c1 |wU:3.2,wD:6.6,(21.89,-13.31,;21.91,-11.77,;20.56,-11,;19.25,-11.77,;19.25,-13.31,;17.92,-14.08,;16.57,-13.31,;15.22,-14.09,;15.21,-15.64,;13.88,-16.41,;12.54,-15.64,;11.11,-16.22,;10.65,-17.69,;9.11,-17.81,;8.43,-19.19,;9.34,-20.47,;10.87,-20.35,;11.53,-18.95,;13.05,-19.07,;14.1,-17.95,;8.71,-21.89,;8.1,-23.32,;16.57,-11.77,;17.9,-11,;23.25,-11,;23.25,-9.46,;24.59,-8.69,;25.92,-9.46,;27.25,-8.69,;28.59,-9.46,;28.59,-11,;29.94,-11.77,;27.25,-11.77,;25.92,-11,;24.59,-11.77,)|
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6.30n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q24Q7X55
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50370580
PNG
(CHEMBL1791307)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(N)=O)NC(=O)CNC(=O)[C@H](C)N)[C@H](C)O
Show InChI InChI=1S/C70H101N19O18S2/c1-36(73)59(96)77-32-55(94)79-53-35-109-108-34-52(58(75)95)87-67(104)51(33-90)86-70(107)57(39(4)92)88-60(97)37(2)78-69(106)56(38(3)91)89-62(99)46(24-14-16-26-72)80-65(102)49(29-42-31-76-44-22-12-11-21-43(42)44)84-64(101)48(28-41-19-9-6-10-20-41)82-63(100)47(27-40-17-7-5-8-18-40)83-66(103)50(30-54(74)93)85-61(98)45(81-68(53)105)23-13-15-25-71/h5-12,17-22,31,36-39,45-53,56-57,76,90-92H,13-16,23-30,32-35,71-73H2,1-4H3,(H2,74,93)(H2,75,95)(H,77,96)(H,78,106)(H,79,94)(H,80,102)(H,81,105)(H,82,100)(H,83,103)(H,84,101)(H,85,98)(H,86,107)(H,87,104)(H,88,97)(H,89,99)/t36-,37-,38-,39-,45-,46+,47-,48+,49-,50+,51-,52-,53-,56+,57+/m0/s1
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6.30n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human somatostatin receptor type 2


J Med Chem 48: 4025-30 (2005)


Article DOI: 10.1021/jm058184l
BindingDB Entry DOI: 10.7270/Q2736RP5
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50218404
PNG
(CHEMBL420789)
Show SMILES Fc1cccc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(cc4CC3)C#N)CC2)c1 |wU:11.10,wD:14.14,(29.48,-20.51,;28.68,-19.16,;29.45,-17.83,;28.68,-16.5,;27.14,-16.5,;26.37,-17.83,;24.83,-17.83,;24.06,-16.5,;22.5,-16.5,;21.73,-17.83,;21.73,-15.17,;20.19,-15.17,;19.42,-16.5,;17.88,-16.5,;17.11,-15.17,;15.57,-15.15,;14.8,-13.82,;13.26,-13.8,;12.6,-12.41,;11.11,-12.07,;9.9,-13.03,;8.57,-12.26,;7.24,-13.03,;7.24,-14.57,;8.57,-15.34,;9.9,-14.57,;11.11,-15.52,;12.6,-15.17,;5.89,-15.34,;4.55,-16.11,;17.88,-13.84,;19.42,-13.84,;27.14,-19.16,)|
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6.30n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


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


(Homo sapiens (Human))
BDBM50218414
PNG
(CHEMBL314050)
Show SMILES Fc1ccc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(cc4CC3)C#N)CC2)cc1 |wU:10.9,wD:13.13,(19.49,-17.69,;17.95,-17.67,;17.18,-19,;15.63,-19,;14.86,-17.67,;13.31,-17.67,;12.54,-16.34,;11,-16.34,;10.23,-17.67,;10.24,-15,;8.7,-14.99,;7.93,-16.32,;6.38,-16.32,;5.61,-14.99,;4.07,-14.98,;3.31,-13.63,;1.77,-13.63,;1.1,-12.23,;-.39,-11.88,;-1.59,-12.84,;-2.92,-12.07,;-4.26,-12.84,;-4.26,-14.38,;-2.92,-15.15,;-1.59,-14.38,;-.39,-15.34,;1.1,-15,;-5.6,-15.15,;-6.95,-15.92,;6.38,-13.65,;7.93,-13.65,;15.63,-16.34,;17.18,-16.34,)|
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6.30n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q24Q7X55
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50370578
PNG
(CHEMBL1791304)
Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnccn2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@H](C)O
Show InChI InChI=1S/C74H102N20O19S2/c1-39(77)62(100)82-35-59(99)83-56-37-114-115-38-57(74(112)113)92-70(108)55(36-95)91-73(111)61(41(3)97)94-69(107)51(29-43-18-8-5-9-19-43)90-72(110)60(40(2)96)93-64(102)49(23-13-15-25-76)84-66(104)52(30-44-33-81-47-21-11-10-20-46(44)47)87-65(103)50(28-42-16-6-4-7-17-42)86-67(105)53(31-45-34-79-26-27-80-45)88-68(106)54(32-58(78)98)89-63(101)48(85-71(56)109)22-12-14-24-75/h4-11,16-21,26-27,33-34,39-41,48-57,60-61,81,95-97H,12-15,22-25,28-32,35-38,75-77H2,1-3H3,(H2,78,98)(H,82,100)(H,83,99)(H,84,104)(H,85,109)(H,86,105)(H,87,103)(H,88,106)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t39-,40-,41-,48-,49+,50+,51-,52-,53-,54+,55-,56-,57-,60+,61+/m0/s1
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7n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human somatostatin receptor type 2 (n=6)


J Med Chem 48: 4025-30 (2005)


Article DOI: 10.1021/jm058184l
BindingDB Entry DOI: 10.7270/Q2736RP5
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50219204
PNG
(CHEMBL161916)
Show SMILES COc1ccc2CN(CC[C@H]3CC[C@@H](CC3)NC(=O)\C=C\c3ccc(F)cc3)Cc2c1 |wU:13.16,wD:10.9,(-1.25,-14.81,;.08,-15.58,;1.42,-14.84,;1.42,-13.29,;2.76,-12.52,;4.09,-13.27,;5.56,-12.78,;6.47,-14.04,;7.8,-13.27,;9.14,-14.04,;10.47,-13.25,;11.8,-14.02,;13.12,-13.25,;13.12,-11.71,;11.8,-10.94,;10.47,-11.71,;14.46,-10.96,;15.79,-11.71,;15.79,-13.27,;17.14,-10.96,;18.47,-11.73,;19.8,-10.96,;21.13,-11.73,;22.46,-10.96,;22.46,-9.42,;23.56,-8.32,;21.12,-8.65,;19.79,-9.42,;5.57,-15.3,;4.09,-14.81,;2.76,-15.61,)|
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7.90n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


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


(Homo sapiens (Human))
BDBM50219203
PNG
(CHEMBL161853)
Show SMILES COc1cccc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3Cc4ccc(cc4C3)C#N)CC2)c1 |wU:12.11,wD:15.15,(24.41,-10.58,;23.06,-11.34,;21.75,-10.55,;21.78,-9.01,;20.42,-8.24,;19.09,-9.01,;19.09,-10.55,;17.76,-11.32,;16.43,-10.55,;15.1,-11.32,;15.1,-12.86,;13.77,-10.55,;12.42,-11.32,;12.42,-12.86,;11.11,-13.61,;9.78,-12.86,;8.29,-13.26,;6.96,-12.49,;5.63,-13.28,;4.72,-12.02,;3.25,-12.51,;1.92,-11.74,;.59,-12.51,;.59,-14.05,;1.92,-14.85,;3.25,-14.05,;4.72,-14.52,;-.76,-14.82,;-2.09,-15.59,;9.78,-11.32,;11.11,-10.53,;20.42,-11.32,)|
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10n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


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


(Homo sapiens (Human))
BDBM50370572
PNG
(CHEMBL85606 | SB-277011)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c1ccnc2ccccc12 |r,wU:3.2,wD:6.6,(-5.17,2.38,;-5.16,.84,;-3.83,.08,;-2.49,.85,;-2.5,2.39,;-1.16,3.16,;.18,2.39,;1.51,3.16,;2.84,2.39,;4.18,3.16,;4.17,4.69,;5.51,5.46,;6.84,4.68,;8.18,5.44,;9.51,4.67,;9.5,3.12,;8.16,2.36,;6.83,3.14,;5.51,2.38,;10.85,5.43,;12.18,6.19,;.17,.85,;-1.15,.08,;-6.49,.07,;-7.83,.83,;-9.16,.06,;-9.16,-1.48,;-7.83,-2.25,;-7.83,-3.79,;-6.49,-4.56,;-5.15,-3.79,;-5.16,-2.25,;-6.49,-1.48,)|
Show InChI InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)/t20-,24-
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10n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


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


(Homo sapiens (Human))
BDBM50219202
PNG
(CHEMBL161126)
Show SMILES Fc1ccc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3Cc4ccc(cc4C3)C(F)(F)F)CC2)cc1 |wU:10.9,wD:13.13,(23.76,-7.72,;22.66,-8.82,;22.66,-10.37,;21.32,-11.14,;19.99,-10.37,;18.66,-11.11,;17.33,-10.34,;15.98,-11.11,;15.99,-12.66,;14.64,-10.37,;13.3,-11.11,;13.3,-12.66,;11.97,-13.43,;10.64,-12.66,;9.15,-13.08,;7.82,-12.31,;6.48,-13.08,;5.56,-11.84,;4.09,-12.33,;2.76,-11.56,;1.43,-12.33,;1.43,-13.87,;2.77,-14.64,;4.1,-13.87,;5.59,-14.34,;.09,-14.64,;-.19,-16.23,;-1.14,-15.32,;-1.42,-14.06,;10.64,-11.11,;11.97,-10.34,;19.98,-8.82,;21.31,-8.05,)|
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10n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


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


(Homo sapiens (Human))
BDBM50370572
PNG
(CHEMBL85606 | SB-277011)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c1ccnc2ccccc12 |r,wU:3.2,wD:6.6,(-5.17,2.38,;-5.16,.84,;-3.83,.08,;-2.49,.85,;-2.5,2.39,;-1.16,3.16,;.18,2.39,;1.51,3.16,;2.84,2.39,;4.18,3.16,;4.17,4.69,;5.51,5.46,;6.84,4.68,;8.18,5.44,;9.51,4.67,;9.5,3.12,;8.16,2.36,;6.83,3.14,;5.51,2.38,;10.85,5.43,;12.18,6.19,;.17,.85,;-1.15,.08,;-6.49,.07,;-7.83,.83,;-9.16,.06,;-9.16,-1.48,;-7.83,-2.25,;-7.83,-3.79,;-6.49,-4.56,;-5.15,-3.79,;-5.16,-2.25,;-6.49,-1.48,)|
Show InChI InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)/t20-,24-
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10n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


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


(Homo sapiens (Human))
BDBM50218408
PNG
(CHEMBL315209)
Show SMILES Fc1ccccc1\C=C\C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(cc3CC2)C#N)CC1 |wU:12.12,wD:15.16,(27.05,-20.53,;27.84,-19.19,;29.38,-19.19,;30.15,-17.86,;29.38,-16.52,;27.84,-16.52,;27.07,-17.86,;25.51,-17.86,;24.74,-16.53,;23.2,-16.52,;22.43,-17.85,;22.45,-15.17,;20.91,-15.17,;20.14,-16.5,;18.58,-16.5,;17.81,-15.17,;16.27,-15.15,;15.52,-13.82,;13.98,-13.8,;13.31,-12.41,;11.81,-12.07,;10.62,-13.03,;9.29,-12.26,;7.94,-13.03,;7.94,-14.57,;9.29,-15.34,;10.62,-14.57,;11.81,-15.52,;13.31,-15.17,;6.6,-15.34,;5.26,-16.11,;18.58,-13.82,;20.14,-13.82,)|
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10n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


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


(Homo sapiens (Human))
BDBM50218413
PNG
(CHEMBL87753)
Show SMILES Oc1ccc2ccc(cc2n1)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(cc3CC2)C#N)CC1 |wU:14.15,wD:17.19,(29.92,-11.74,;28.57,-10.97,;28.57,-9.43,;27.24,-8.66,;25.91,-9.43,;24.58,-8.66,;23.23,-9.43,;23.23,-10.97,;24.58,-11.74,;25.91,-10.97,;27.24,-11.74,;21.9,-11.74,;21.88,-13.28,;20.55,-10.96,;19.24,-11.73,;19.24,-13.28,;17.91,-14.05,;16.56,-13.28,;15.21,-14.05,;15.2,-15.61,;13.87,-16.38,;12.53,-15.61,;11.1,-16.17,;10.64,-17.64,;9.1,-17.77,;8.43,-19.15,;9.34,-20.43,;10.87,-20.29,;11.53,-18.9,;13.04,-19.03,;14.09,-17.91,;8.71,-21.86,;8.09,-23.28,;16.56,-11.73,;17.89,-10.96,)|
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10n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q24Q7X55
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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12.6n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting


Bioorg Med Chem Lett 22: 1448-54 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.008
BindingDB Entry DOI: 10.7270/Q26Q1ZHD
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50382466
PNG
(CHEMBL2024087)
Show SMILES OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C14H20N2O2/c17-4-2-10-6-14(10)11-5-13(8-15-7-11)18-9-12-1-3-16-12/h5,7-8,10,12,14,16-17H,1-4,6,9H2/t10-,12-,14-/m0/s1
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12.8n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Lymnaea stagnalis AChBP


J Med Chem 55: 8028-37 (2012)


Article DOI: 10.1021/jm3008739
BindingDB Entry DOI: 10.7270/Q2NC62BW
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50219205
PNG
(CHEMBL162193)
Show SMILES Fc1ccc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3Cc4ccc(cc4C3)C#N)CC2)cc1 |wU:10.9,wD:13.13,(23.45,-7.82,;22.68,-9.17,;22.68,-10.71,;21.35,-11.48,;20.01,-10.69,;18.68,-11.46,;17.35,-10.69,;16,-11.46,;16,-13.01,;14.66,-10.71,;13.31,-11.46,;13.31,-13.01,;11.99,-13.78,;10.66,-13.01,;9.33,-13.8,;8,-13.03,;6.66,-13.8,;5.75,-12.56,;4.26,-13.05,;2.95,-12.28,;1.61,-13.05,;1.61,-14.6,;2.95,-15.37,;4.28,-14.6,;5.76,-15.07,;.27,-15.37,;-1.08,-16.13,;10.66,-11.46,;11.99,-10.69,;20,-9.17,;21.33,-8.39,)|
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13n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


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


(Homo sapiens (Human))
BDBM50218405
PNG
(CHEMBL86127)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCc3ccc(cc3CC2)C#N)CC1)c1cccc2ncccc12 |wU:3.2,wD:6.6,(24.18,-14.53,;24.01,-13.01,;22.61,-12.38,;21.36,-13.29,;21.52,-14.81,;20.26,-15.72,;18.86,-15.09,;17.6,-16,;16.21,-15.37,;14.95,-16.28,;13.55,-15.65,;12.17,-16.37,;11.87,-17.88,;10.38,-18.16,;9.87,-19.61,;10.86,-20.77,;12.38,-20.49,;12.87,-19.05,;14.41,-19,;15.34,-17.77,;10.33,-22.24,;9.8,-23.69,;18.7,-13.56,;19.95,-12.66,;25.27,-12.1,;26.67,-12.73,;27.91,-11.82,;27.74,-10.29,;26.35,-9.66,;26.18,-8.13,;24.78,-7.5,;23.52,-8.4,;23.69,-9.94,;25.1,-10.57,)|
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13n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q24Q7X55
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50393248
PNG
(CHEMBL1258005)
Show SMILES Brc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,TLB:18:17:13.12:15.16,THB:9:10:13.12:15.16,(-.69,-12.68,;-2.04,-13.43,;-2.06,-14.97,;-3.4,-15.72,;-4.72,-14.94,;-4.71,-13.4,;-3.37,-12.64,;-6.06,-15.69,;-6.08,-17.23,;-7.38,-14.9,;-8.73,-15.65,;-10.2,-15.01,;-11.56,-15.62,;-11.84,-17.01,;-10.46,-16.38,;-10.71,-14.48,;-10.27,-13.37,;-8.92,-17.03,;-8.16,-18.37,;-8.94,-19.7,;-10.48,-19.68,;-11.28,-21.01,;-10.51,-22.35,;-8.96,-22.36,;-8.18,-21.03,)|
Show InChI InChI=1S/C20H22BrN3O/c21-17-5-3-16(4-6-17)20(25)23-19-15-7-10-24(11-8-15)18(19)12-14-2-1-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H,23,25)/t18-,19+/m0/s1
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13.2n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50393247
PNG
(CHEMBL1258006)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(5.71,-17.16,;5.73,-15.62,;4.4,-14.83,;3.06,-15.59,;1.59,-14.95,;.24,-15.55,;-.04,-16.95,;1.33,-16.32,;1.07,-14.41,;1.52,-13.3,;2.87,-16.97,;3.63,-18.31,;2.84,-19.64,;1.3,-19.62,;.52,-20.94,;1.28,-22.29,;2.83,-22.3,;3.61,-20.97,;7.07,-14.87,;7.24,-13.35,;8.76,-13.04,;9.54,-11.72,;11.07,-11.74,;11.83,-13.08,;11.04,-14.41,;9.51,-14.39,;8.47,-15.52,)|
Show InChI InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21+/m0/s1
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14.4n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50218411
PNG
(CHEMBL82864)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCc3ccc(cc3CC2)C#N)CC1)c1cc2ccccc2[nH]1 |wU:3.2,wD:6.6,(23.53,-14.18,;23.3,-12.66,;21.86,-12.1,;20.65,-13.05,;20.89,-14.57,;19.7,-15.53,;18.26,-14.97,;17.05,-15.95,;17.29,-17.47,;16.09,-18.45,;14.64,-17.89,;13.31,-18.67,;13.09,-20.2,;11.61,-20.55,;11.16,-22.03,;12.19,-23.11,;13.69,-22.76,;14.13,-21.3,;15.67,-21.19,;16.55,-19.91,;11.72,-24.58,;11.25,-26.05,;18.01,-13.45,;19.23,-12.49,;24.5,-11.69,;25.98,-12.09,;26.83,-10.81,;28.36,-10.58,;28.93,-9.14,;27.96,-7.93,;26.43,-8.17,;25.87,-9.61,;24.43,-10.16,)|
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16n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q24Q7X55
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50417105
PNG
(CHEMBL1258240)
Show SMILES Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)cc1 |r,wU:9.8,wD:16.18,TLB:17:16:12.11:14.15,THB:8:9:12.11:14.15,(27.75,3.41,;26.42,4.2,;25.08,3.44,;23.76,4.23,;23.78,5.77,;22.46,6.56,;21.11,5.81,;21.09,4.27,;19.79,6.6,;18.44,5.84,;16.97,6.48,;15.62,5.88,;15.35,4.48,;16.71,5.11,;16.46,7.02,;16.9,8.14,;18.25,4.46,;19.01,3.12,;18.23,1.79,;16.69,1.81,;15.91,.49,;16.66,-.85,;18.21,-.86,;18.99,.46,;25.12,6.53,;26.44,5.74,)|
Show InChI InChI=1S/C20H22BrN3O2/c21-16-3-5-17(6-4-16)23-20(25)26-19-15-7-10-24(11-8-15)18(19)12-14-2-1-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H,23,25)/t18-,19+/m0/s1
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18.2n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50417090
PNG
(CHEMBL1258126)
Show SMILES O=C(Nc1ccccc1)O[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,TLB:18:17:13.12:15.16,THB:9:10:13.12:15.16,(-6.3,4.21,;-6.28,5.75,;-4.93,6.5,;-3.61,5.71,;-3.63,4.18,;-2.31,3.39,;-.97,4.14,;-.95,5.69,;-2.27,6.47,;-7.6,6.54,;-8.95,5.79,;-10.41,6.43,;-11.77,5.82,;-12.06,4.43,;-10.67,5.06,;-10.93,6.96,;-10.48,8.08,;-9.14,4.41,;-8.38,3.07,;-9.16,1.74,;-10.7,1.76,;-11.5,.43,;-10.72,-.91,;-9.17,-.92,;-8.4,.41,)|
Show InChI InChI=1S/C20H23N3O2/c24-20(22-17-6-2-1-3-7-17)25-19-16-8-11-23(12-9-16)18(19)13-15-5-4-10-21-14-15/h1-7,10,14,16,18-19H,8-9,11-13H2,(H,22,24)/t18-,19+/m0/s1
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18.6n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50370581
PNG
(CHEMBL1791310)
Show SMILES CC(O)[C@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@H](C)O)C(N)=O)NC(=O)CNC(=O)[C@H](C)N
Show InChI InChI=1S/C70H101N19O18S2/c1-36(73)59(96)77-32-55(94)79-53-35-109-108-34-52(58(75)95)87-67(104)51(33-90)86-70(107)57(39(4)92)89-66(103)48(28-41-19-9-6-10-20-41)85-69(106)56(38(3)91)88-62(99)46(24-14-16-26-72)80-65(102)49(29-42-31-76-44-22-12-11-21-43(42)44)83-64(101)47(27-40-17-7-5-8-18-40)82-60(97)37(2)78-63(100)50(30-54(74)93)84-61(98)45(81-68(53)105)23-13-15-25-71/h5-12,17-22,31,36-39,45-53,56-57,76,90-92H,13-16,23-30,32-35,71-73H2,1-4H3,(H2,74,93)(H2,75,95)(H,77,96)(H,78,100)(H,79,94)(H,80,102)(H,81,105)(H,82,97)(H,83,101)(H,84,98)(H,85,106)(H,86,107)(H,87,104)(H,88,99)(H,89,103)/t36-,37-,38?,39-,45-,46+,47+,48-,49-,50+,51-,52-,53-,56+,57+/m0/s1
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20n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human somatostatin receptor type 2


J Med Chem 48: 4025-30 (2005)


Article DOI: 10.1021/jm058184l
BindingDB Entry DOI: 10.7270/Q2736RP5
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50218407
PNG
(CHEMBL85711)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCc3ccc(cc3CC2)C#N)CC1)c1cccc2ccccc12 |wU:3.2,wD:6.6,(22.85,-12.59,;23.3,-11.11,;22.24,-9.99,;20.75,-10.36,;20.3,-11.82,;18.81,-12.18,;17.75,-11.04,;16.25,-11.39,;15.2,-10.25,;13.7,-10.6,;12.66,-9.47,;11.13,-9.57,;10.25,-10.83,;8.75,-10.48,;7.7,-11.61,;8.14,-13.08,;9.63,-13.43,;10.69,-12.31,;12.14,-12.88,;13.47,-12.11,;7.12,-14.22,;6.08,-15.37,;18.21,-9.57,;19.7,-9.24,;24.81,-10.76,;25.21,-9.29,;26.71,-8.89,;27.79,-9.97,;27.39,-11.46,;28.48,-12.56,;28.08,-14.03,;26.57,-14.43,;25.49,-13.35,;25.89,-11.86,)|
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20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q24Q7X55
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50370583
PNG
(CHEMBL1791311)
Show SMILES CC(O)[C@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@H](C)O)C(N)=O)NC(=O)CNC(=O)[C@H](C)N
Show InChI InChI=1S/C70H101N19O18S2/c1-36(73)59(96)77-32-55(94)79-53-35-109-108-34-52(58(75)95)87-67(104)51(33-90)86-70(107)57(39(4)92)89-66(103)48(28-41-19-9-6-10-20-41)85-69(106)56(38(3)91)88-62(99)46(24-14-16-26-72)80-64(101)49(29-42-31-76-44-22-12-11-21-43(42)44)82-60(97)37(2)78-63(100)47(27-40-17-7-5-8-18-40)83-65(102)50(30-54(74)93)84-61(98)45(81-68(53)105)23-13-15-25-71/h5-12,17-22,31,36-39,45-53,56-57,76,90-92H,13-16,23-30,32-35,71-73H2,1-4H3,(H2,74,93)(H2,75,95)(H,77,96)(H,78,100)(H,79,94)(H,80,101)(H,81,105)(H,82,97)(H,83,102)(H,84,98)(H,85,106)(H,86,107)(H,87,104)(H,88,99)(H,89,103)/t36-,37+,38?,39-,45-,46+,47-,48-,49-,50+,51-,52-,53-,56+,57+/m0/s1
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20n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human somatostatin receptor type 2


J Med Chem 48: 4025-30 (2005)


Article DOI: 10.1021/jm058184l
BindingDB Entry DOI: 10.7270/Q2736RP5
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50218402
PNG
(CHEMBL86402)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCc3ccc(cc3CC2)C#N)CC1)c1ccc2ccccc2c1 |wU:3.2,wD:6.6,(21.53,-12.47,;22.3,-11.13,;21.53,-9.81,;19.99,-9.81,;19.22,-11.14,;17.68,-11.14,;16.91,-9.81,;15.37,-9.81,;14.6,-11.13,;13.05,-11.13,;12.28,-9.81,;10.76,-9.58,;9.64,-10.63,;8.25,-9.95,;6.99,-10.83,;7.1,-12.35,;8.49,-13.01,;9.76,-12.14,;11.03,-13.02,;12.49,-12.56,;5.81,-13.22,;4.52,-14.08,;17.68,-8.48,;19.22,-8.48,;23.84,-11.13,;24.61,-12.47,;26.16,-12.47,;26.93,-11.13,;28.47,-11.13,;29.24,-9.81,;28.47,-8.46,;26.93,-8.46,;26.16,-9.81,;24.61,-9.81,)|
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20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q24Q7X55
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50382467
PNG
(CHEMBL2024089)
Show SMILES CNC(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 |r|
Show InChI InChI=1S/C16H23N3O3/c1-17-16(20)21-5-3-11-7-15(11)12-6-14(9-18-8-12)22-10-13-2-4-19-13/h6,8-9,11,13,15,19H,2-5,7,10H2,1H3,(H,17,20)/t11-,13-,15-/m0/s1
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22n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Lymnaea stagnalis AChBP


J Med Chem 55: 8028-37 (2012)


Article DOI: 10.1021/jm3008739
BindingDB Entry DOI: 10.7270/Q2NC62BW
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50161764
PNG
((R)-4-chloro-N-(quinuclidin-3-yl)benzamide | (R)-4...)
Show SMILES Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:10.10,TLB:9:10:14.13:16.17,(9.34,-31.61,;10.67,-32.38,;10.67,-33.92,;12,-34.69,;13.35,-33.92,;13.34,-32.37,;12,-31.6,;14.68,-34.69,;16.01,-33.92,;14.68,-36.23,;16.02,-37,;16.46,-35.89,;16.53,-37.53,;15.18,-38.13,;14.9,-39.53,;16.27,-38.89,;17.81,-39.55,;18,-38.17,)|
Show InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1
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24.6n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50218415
PNG
(CHEMBL445111)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCc3ccc(cc3CC2)C#N)CC1)c1ccnc2ccccc12 |wU:3.2,wD:6.6,(23.4,-13.46,;23.24,-11.92,;21.83,-11.3,;20.58,-12.2,;20.74,-13.74,;19.48,-14.65,;18.08,-14.02,;16.82,-14.93,;15.42,-14.3,;14.16,-15.21,;12.76,-14.58,;11.39,-15.28,;11.09,-16.8,;9.59,-17.08,;9.08,-18.52,;10.07,-19.71,;11.59,-19.41,;12.09,-17.96,;13.63,-17.92,;14.56,-16.7,;9.55,-21.16,;9.01,-22.63,;17.92,-12.48,;19.15,-11.57,;24.49,-11.02,;24.32,-9.48,;25.57,-8.58,;26.97,-9.21,;27.13,-10.74,;28.54,-11.36,;28.71,-12.9,;27.46,-13.81,;26.06,-13.18,;25.89,-11.64,)|
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25n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


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


(Homo sapiens (Human))
BDBM50219250
PNG
(CHEMBL160998)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2Cc3ccc(cc3C2)C#N)CC1)c1cc2ccccc2[nH]1 |wU:3.2,wD:6.6,(16.5,-12.32,;16.48,-10.78,;15.15,-10.02,;13.82,-10.78,;13.82,-12.32,;12.49,-13.09,;11.16,-12.32,;9.83,-13.11,;8.5,-12.34,;7.17,-13.11,;6.26,-11.86,;4.79,-12.35,;3.46,-11.6,;2.13,-12.37,;2.13,-13.91,;3.46,-14.68,;4.79,-13.91,;6.26,-14.37,;.78,-14.66,;-.55,-15.42,;11.16,-10.78,;12.49,-10.01,;17.81,-10.01,;18.72,-8.76,;20.19,-9.24,;21.52,-8.47,;22.87,-9.22,;22.87,-10.78,;21.52,-11.55,;20.19,-10.78,;18.72,-11.27,)|
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25n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q2JS9SMH
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50417092
PNG
(CHEMBL1258241)
Show SMILES Brc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)cc1 |r,wU:9.8,wD:16.18,TLB:17:16:12.11:14.15,THB:8:9:12.11:14.15,(.24,-7.48,;-1.08,-6.7,;-2.43,-7.45,;-3.75,-6.66,;-3.73,-5.12,;-5.05,-4.33,;-6.39,-5.08,;-6.41,-6.62,;-7.72,-4.3,;-9.06,-5.05,;-10.53,-4.41,;-11.89,-5.02,;-12.17,-6.41,;-10.79,-5.78,;-11.05,-3.87,;-10.6,-2.77,;-9.26,-6.43,;-8.5,-7.77,;-9.28,-9.1,;-10.82,-9.08,;-11.61,-10.4,;-10.84,-11.74,;-9.29,-11.75,;-8.52,-10.43,;-2.39,-4.37,;-1.07,-5.15,)|
Show InChI InChI=1S/C20H23BrN4O/c21-16-3-5-17(6-4-16)23-20(26)24-19-15-7-10-25(11-8-15)18(19)12-14-2-1-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H2,23,24,26)/t18-,19+/m0/s1
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25.7n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50064032
PNG
(CHEMBL29161 | N-(5-{(2R,3R,4S,5R,6R)-4,5-Bis-benzy...)
Show SMILES CC(=O)NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O
Show InChI InChI=1S/C37H46N2O7/c1-27(40)38-20-11-4-12-21-42-26-33-34(41)35(44-24-28-13-5-2-6-14-28)36(45-25-29-15-7-3-8-16-29)37(46-33)43-22-19-30-23-39-32-18-10-9-17-31(30)32/h2-3,5-10,13-18,23,33-37,39,41H,4,11-12,19-22,24-26H2,1H3,(H,38,40)/t33-,34-,35+,36-,37-/m1/s1
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27n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity of the compound against Tachykinin receptor 1


J Med Chem 46: 1858-69 (2003)


Article DOI: 10.1021/jm0205088
BindingDB Entry DOI: 10.7270/Q2K936W8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50417091
PNG
(CHEMBL1258127)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)Nc1ccccc1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(6.76,4.22,;6.78,5.76,;5.45,6.55,;4.11,5.8,;2.64,6.44,;1.29,5.83,;1.01,4.44,;2.38,5.07,;2.13,6.97,;2.57,8.09,;3.92,4.42,;4.68,3.08,;3.89,1.75,;2.35,1.77,;1.57,.44,;2.33,-.9,;3.88,-.91,;4.66,.42,;8.12,6.52,;9.45,5.73,;9.42,4.19,;10.75,3.4,;12.09,4.15,;12.11,5.7,;10.78,6.48,)|
Show InChI InChI=1S/C20H24N4O/c25-20(22-17-6-2-1-3-7-17)23-19-16-8-11-24(12-9-16)18(19)13-15-5-4-10-21-14-15/h1-7,10,14,16,18-19H,8-9,11-13H2,(H2,22,23,25)/t18-,19+/m0/s1
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28.8n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Aplysia Californica)
BDBM50419732
PNG
(CHEMBL1947053)
Show SMILES O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)N2CCc1ccccc1)c1ccccc1 |r,THB:11:10:4.3.9:7.6|
Show InChI InChI=1S/C22H25NO2/c24-22(18-9-5-2-6-10-18)25-21-15-19-11-12-20(16-21)23(19)14-13-17-7-3-1-4-8-17/h1-10,19-21H,11-16H2/t19-,20+,21+
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31.6n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillat...


Bioorg Med Chem Lett 22: 1448-54 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.008
BindingDB Entry DOI: 10.7270/Q26Q1ZHD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50419742
PNG
(CHEMBL1947055)
Show SMILES C[N+]1(CCc2ccccc2)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1ccccc1 |r|
Show InChI InChI=1S/C23H28NO2/c1-24(15-14-18-8-4-2-5-9-18)20-12-13-21(24)17-22(16-20)26-23(25)19-10-6-3-7-11-19/h2-11,20-22H,12-17H2,1H3/q+1/t20-,21+,22+,24?
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31.6n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillatio...


Bioorg Med Chem Lett 22: 1448-54 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.008
BindingDB Entry DOI: 10.7270/Q26Q1ZHD
More data for this
Ligand-Target Pair
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