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Compile Data Set for Download or QSAR

Found 2156 hits with Last Name = 'cai' 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
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50114077
PNG
(6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...)
Show SMILES C[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
Show InChI InChI=1S/C36H51N13O7/c1-20-32(53)48-26(10-6-14-42-36(38)39)33(54)49-27(15-21-17-43-24-8-3-2-7-23(21)24)35(56)47-25(31(37)52)9-4-5-13-41-29(50)11-12-30(51)46-28(34(55)45-20)16-22-18-40-19-44-22/h2-3,7-8,17-20,25-28,43H,4-6,9-16H2,1H3,(H2,37,52)(H,40,44)(H,41,50)(H,45,55)(H,46,51)(H,47,56)(H,48,53)(H,49,54)(H4,38,39,42)/t20-,25-,26+,27-,28+/m1/s1
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0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


Article DOI: 10.1021/jm020021z
BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50114083
PNG
(9-Benzyl-12-(3H-imidazol-4-ylmethyl)-3-(1H-indol-3...)
Show SMILES C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C39H48N10O7/c1-23-36(53)48-31(18-25-20-43-28-12-6-5-11-27(25)28)38(55)47-29(35(40)52)13-7-8-16-42-33(50)14-15-34(51)46-32(19-26-21-41-22-44-26)39(56)49-30(37(54)45-23)17-24-9-3-2-4-10-24/h2-6,9-12,20-23,29-32,43H,7-8,13-19H2,1H3,(H2,40,52)(H,41,44)(H,42,50)(H,45,54)(H,46,51)(H,47,55)(H,48,53)(H,49,56)/t23-,29+,30+,31+,32-/m0/s1
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0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


Article DOI: 10.1021/jm020021z
BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50114088
PNG
(9-Benzyl-6-(3-guanidino-propyl)-3-(1H-indol-3-ylme...)
Show SMILES C[C@@H]1NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(N)=O
Show InChI InChI=1S/C39H53N11O7/c1-23-35(54)49-30(20-24-10-3-2-4-11-24)37(56)48-29(15-9-19-44-39(41)42)36(55)50-31(21-25-22-45-27-13-6-5-12-26(25)27)38(57)47-28(34(40)53)14-7-8-18-43-32(51)16-17-33(52)46-23/h2-6,10-13,22-23,28-31,45H,7-9,14-21H2,1H3,(H2,40,53)(H,43,51)(H,46,52)(H,47,57)(H,48,56)(H,49,54)(H,50,55)(H4,41,42,44)/t23-,28+,29-,30+,31+/m0/s1
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0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


Article DOI: 10.1021/jm020021z
BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50114077
PNG
(6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...)
Show SMILES C[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
Show InChI InChI=1S/C36H51N13O7/c1-20-32(53)48-26(10-6-14-42-36(38)39)33(54)49-27(15-21-17-43-24-8-3-2-7-23(21)24)35(56)47-25(31(37)52)9-4-5-13-41-29(50)11-12-30(51)46-28(34(55)45-20)16-22-18-40-19-44-22/h2-3,7-8,17-20,25-28,43H,4-6,9-16H2,1H3,(H2,37,52)(H,40,44)(H,41,50)(H,45,55)(H,46,51)(H,47,56)(H,48,53)(H,49,54)(H4,38,39,42)/t20-,25-,26+,27-,28+/m1/s1
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0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


Article DOI: 10.1021/jm020021z
BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50114083
PNG
(9-Benzyl-12-(3H-imidazol-4-ylmethyl)-3-(1H-indol-3...)
Show SMILES C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C39H48N10O7/c1-23-36(53)48-31(18-25-20-43-28-12-6-5-11-27(25)28)38(55)47-29(35(40)52)13-7-8-16-42-33(50)14-15-34(51)46-32(19-26-21-41-22-44-26)39(56)49-30(37(54)45-23)17-24-9-3-2-4-10-24/h2-6,9-12,20-23,29-32,43H,7-8,13-19H2,1H3,(H2,40,52)(H,41,44)(H,42,50)(H,45,54)(H,46,51)(H,47,55)(H,48,53)(H,49,56)/t23-,29+,30+,31+,32-/m0/s1
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0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-4 receptor (hMC4R)


J Med Chem 45: 2644-50 (2002)


Article DOI: 10.1021/jm020021z
BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50114085
PNG
((O)C-(C6H4)-C(O)-c[His-D-Phe-Arg-Trp-Lys]-NH2) (MK...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2ccccc2C(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C46H55N13O7/c47-39(60)34-17-8-9-19-51-40(61)31-14-4-5-15-32(31)41(62)57-38(23-29-25-50-26-54-29)45(66)58-36(21-27-11-2-1-3-12-27)43(64)56-35(18-10-20-52-46(48)49)42(63)59-37(44(65)55-34)22-28-24-53-33-16-7-6-13-30(28)33/h1-7,11-16,24-26,34-38,53H,8-10,17-23H2,(H2,47,60)(H,50,54)(H,51,61)(H,55,65)(H,56,64)(H,57,62)(H,58,66)(H,59,63)(H4,48,49,52)/t34-,35+,36-,37-,38+/m1/s1
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0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


Article DOI: 10.1021/jm020021z
BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50114077
PNG
(6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...)
Show SMILES C[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
Show InChI InChI=1S/C36H51N13O7/c1-20-32(53)48-26(10-6-14-42-36(38)39)33(54)49-27(15-21-17-43-24-8-3-2-7-23(21)24)35(56)47-25(31(37)52)9-4-5-13-41-29(50)11-12-30(51)46-28(34(55)45-20)16-22-18-40-19-44-22/h2-3,7-8,17-20,25-28,43H,4-6,9-16H2,1H3,(H2,37,52)(H,40,44)(H,41,50)(H,45,55)(H,46,51)(H,47,56)(H,48,53)(H,49,54)(H4,38,39,42)/t20-,25-,26+,27-,28+/m1/s1
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0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-4 receptor (hMC4R)


J Med Chem 45: 2644-50 (2002)


Article DOI: 10.1021/jm020021z
BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM82552
PNG
(CAS_111555-58-9 | NTB | naltrindolebenzofuran)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1oc2ccccc2c1C[C@@]35O
Show InChI InChI=1S/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



I.G.B.M.C.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 313: 410-21 (2005)


Article DOI: 10.1124/jpet.104.077321
BindingDB Entry DOI: 10.7270/Q2XD107N
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86667
PNG
(HS464)
Show SMILES CCO[C@]12Cc3c(nc4ccccc34)C3Oc4c5c(CC1N(CC1CC1)CCC235)ccc4O
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0.110n/an/an/an/an/an/an/an/a



I.G.B.M.C.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 313: 410-21 (2005)


Article DOI: 10.1124/jpet.104.077321
BindingDB Entry DOI: 10.7270/Q2XD107N
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86661
PNG
(HS510A)
Show SMILES CCO[C@]12Cc3c(oc4ccccc34)C3Oc4c5c(CC1N(CC1CC1)CCC235)ccc4O
Show InChI InChI=1S/C28H29NO4/c1-2-31-28-14-19-18-5-3-4-6-21(18)32-24(19)26-27(28)11-12-29(15-16-7-8-16)22(28)13-17-9-10-20(30)25(33-26)23(17)27/h3-6,9-10,16,22,26,30H,2,7-8,11-15H2,1H3/t22?,26?,27?,28-/m1/s1
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0.120n/an/an/an/an/an/an/an/a



I.G.B.M.C.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 313: 410-21 (2005)


Article DOI: 10.1124/jpet.104.077321
BindingDB Entry DOI: 10.7270/Q2XD107N
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301481
PNG
(1-(4-chlorophenyl)-3-(4-(2-(4-methoxypiperidin-1-y...)
Show SMILES COC1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1
Show InChI InChI=1S/C25H30ClN5O3/c1-30-23(9-12-27-30)22-17-20(29-25(32)28-19-5-3-18(26)4-6-19)7-8-24(22)34-16-15-31-13-10-21(33-2)11-14-31/h3-9,12,17,21H,10-11,13-16H2,1-2H3,(H2,28,29,32)
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0.120n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301506
PNG
(1-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-(2-morp...)
Show SMILES Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCCN1CCOCC1
Show InChI InChI=1S/C23H24ClF2N5O3/c1-30-22(18(24)14-27-30)17-13-16(28-23(32)29-20-4-2-15(25)12-19(20)26)3-5-21(17)34-11-8-31-6-9-33-10-7-31/h2-5,12-14H,6-11H2,1H3,(H2,28,29,32)
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0.150n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301511
PNG
(1-(4-chlorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)...)
Show SMILES Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1
Show InChI InChI=1S/C23H26ClN5O2/c1-28-21(10-11-25-28)20-16-19(27-23(30)26-18-6-4-17(24)5-7-18)8-9-22(20)31-15-14-29-12-2-3-13-29/h4-11,16H,2-3,12-15H2,1H3,(H2,26,27,30)
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0.150n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301502
PNG
(1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-(pyrr...)
Show SMILES Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCCN1CCCC1
Show InChI InChI=1S/C23H24BrF2N5O2/c1-30-22(18(24)14-27-30)17-13-16(5-7-21(17)33-11-10-31-8-2-3-9-31)28-23(32)29-20-6-4-15(25)12-19(20)26/h4-7,12-14H,2-3,8-11H2,1H3,(H2,28,29,32)
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0.180n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301517
PNG
(1-(4-chlorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)...)
Show SMILES Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCOCC1
Show InChI InChI=1S/C23H26ClN5O3/c1-28-21(8-9-25-28)20-16-19(27-23(30)26-18-4-2-17(24)3-5-18)6-7-22(20)32-15-12-29-10-13-31-14-11-29/h2-9,16H,10-15H2,1H3,(H2,26,27,30)
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0.190n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50134955
PNG
(CHEMBL2370968 | H-Tyr-Val-Nle-Gly-Pro-D-Nal(2')-Ar...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
Show InChI InChI=1S/C78H104N20O15/c1-4-5-21-55(92-76(113)66(44(2)3)97-67(104)53(79)36-46-27-30-51(99)31-28-46)68(105)89-43-64(101)98-34-15-25-62(98)75(112)96-59(38-47-26-29-48-18-9-10-19-49(48)35-47)72(109)90-57(24-14-33-86-78(83)84)71(108)94-60(39-50-41-87-54-22-12-11-20-52(50)54)73(110)95-61(40-65(102)103)74(111)91-56(23-13-32-85-77(81)82)70(107)93-58(69(106)88-42-63(80)100)37-45-16-7-6-8-17-45/h6-12,16-20,22,26-31,35,41,44,53,55-62,66,87,99H,4-5,13-15,21,23-25,32-34,36-40,42-43,79H2,1-3H3,(H2,80,100)(H,88,106)(H,89,105)(H,90,109)(H,91,111)(H,92,113)(H,93,107)(H,94,108)(H,95,110)(H,96,112)(H,97,104)(H,102,103)(H4,81,82,85)(H4,83,84,86)/t53-,55-,56-,57-,58-,59?,60-,61-,62-,66-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity against human Melanocortin 3 receptor by gamma-MCH displacement.


J Med Chem 46: 4965-73 (2003)


Article DOI: 10.1021/jm030119t
BindingDB Entry DOI: 10.7270/Q2SJ1K0P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301476
PNG
(1-(4-(2-(1,4-oxazepan-4-yl)ethoxy)-3-(1-methyl-1H-...)
Show SMILES Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCOCC1
Show InChI InChI=1S/C24H28ClN5O3/c1-29-22(9-10-26-29)21-17-20(28-24(31)27-19-5-3-18(25)4-6-19)7-8-23(21)33-16-13-30-11-2-14-32-15-12-30/h3-10,17H,2,11-16H2,1H3,(H2,27,28,31)
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0.220n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86663
PNG
(CAS_0 | HS595 | NSC_0)
Show SMILES COc1c2O[C@@]3(C)c4oc5ccccc5c4C[C@@]4(O)C5Cc(cc1O)c2C34CCN5CC1CC1
Show InChI InChI=1S/C28H29NO5/c1-26-25-18(17-5-3-4-6-20(17)33-25)13-28(31)21-12-16-11-19(30)23(32-2)24(34-26)22(16)27(26,28)9-10-29(21)14-15-7-8-15/h3-6,11,15,21,30-31H,7-10,12-14H2,1-2H3/t21?,26-,27?,28+/m0/s1
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0.220n/an/an/an/an/an/an/an/a



I.G.B.M.C.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 313: 410-21 (2005)


Article DOI: 10.1124/jpet.104.077321
BindingDB Entry DOI: 10.7270/Q2XD107N
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50134955
PNG
(CHEMBL2370968 | H-Tyr-Val-Nle-Gly-Pro-D-Nal(2')-Ar...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
Show InChI InChI=1S/C78H104N20O15/c1-4-5-21-55(92-76(113)66(44(2)3)97-67(104)53(79)36-46-27-30-51(99)31-28-46)68(105)89-43-64(101)98-34-15-25-62(98)75(112)96-59(38-47-26-29-48-18-9-10-19-49(48)35-47)72(109)90-57(24-14-33-86-78(83)84)71(108)94-60(39-50-41-87-54-22-12-11-20-52(50)54)73(110)95-61(40-65(102)103)74(111)91-56(23-13-32-85-77(81)82)70(107)93-58(69(106)88-42-63(80)100)37-45-16-7-6-8-17-45/h6-12,16-20,22,26-31,35,41,44,53,55-62,66,87,99H,4-5,13-15,21,23-25,32-34,36-40,42-43,79H2,1-3H3,(H2,80,100)(H,88,106)(H,89,105)(H,90,109)(H,91,111)(H,92,113)(H,93,107)(H,94,108)(H,95,110)(H,96,112)(H,97,104)(H,102,103)(H4,81,82,85)(H4,83,84,86)/t53-,55-,56-,57-,58-,59?,60-,61-,62-,66-/m0/s1
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0.220n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity against Melanocortin 4 receptor by gamma-MCH displacement.


J Med Chem 46: 4965-73 (2003)


Article DOI: 10.1021/jm030119t
BindingDB Entry DOI: 10.7270/Q2SJ1K0P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301495
PNG
(1-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-...)
Show SMILES Cn1nccc1-c1cc(NC(=O)Nc2cccc(c2)C(F)(F)F)ccc1OCCN1CCCCC1
Show InChI InChI=1S/C25H28F3N5O2/c1-32-22(10-11-29-32)21-17-20(8-9-23(21)35-15-14-33-12-3-2-4-13-33)31-24(34)30-19-7-5-6-18(16-19)25(26,27)28/h5-11,16-17H,2-4,12-15H2,1H3,(H2,30,31,34)
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0.25n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301510
PNG
(1-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-(2-(pyr...)
Show SMILES Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1
Show InChI InChI=1S/C23H25Cl2N5O2/c1-29-22(20(25)15-26-29)19-14-18(28-23(31)27-17-6-4-16(24)5-7-17)8-9-21(19)32-13-12-30-10-2-3-11-30/h4-9,14-15H,2-3,10-13H2,1H3,(H2,27,28,31)
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0.260n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301503
PNG
(1-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-(2-(pyr...)
Show SMILES Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCCN1CCCC1
Show InChI InChI=1S/C23H24ClF2N5O2/c1-30-22(18(24)14-27-30)17-13-16(5-7-21(17)33-11-10-31-8-2-3-9-31)28-23(32)29-20-6-4-15(25)12-19(20)26/h4-7,12-14H,2-3,8-11H2,1H3,(H2,28,29,32)
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0.280n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301509
PNG
(1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-(pyrr...)
Show SMILES Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1
Show InChI InChI=1S/C23H25BrClN5O2/c1-29-22(20(24)15-26-29)19-14-18(28-23(31)27-17-6-4-16(25)5-7-17)8-9-21(19)32-13-12-30-10-2-3-11-30/h4-9,14-15H,2-3,10-13H2,1H3,(H2,27,28,31)
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0.280n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86662
PNG
(CAS_111555-53-4 | NALTRINDOLE | NSC_3034754)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)c1[nH]c2ccccc2c1CC35O
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2
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0.300n/an/an/an/an/an/an/an/a



I.G.B.M.C.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 313: 410-21 (2005)


Article DOI: 10.1124/jpet.104.077321
BindingDB Entry DOI: 10.7270/Q2XD107N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301507
PNG
(1-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-(2-morp...)
Show SMILES Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2cc(F)cc(F)c2)ccc1OCCN1CCOCC1
Show InChI InChI=1S/C23H24ClF2N5O3/c1-30-22(20(24)14-27-30)19-13-17(28-23(32)29-18-11-15(25)10-16(26)12-18)2-3-21(19)34-9-6-31-4-7-33-8-5-31/h2-3,10-14H,4-9H2,1H3,(H2,28,29,32)
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0.310n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301488
PNG
(1-(3-chlorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)...)
Show SMILES Cn1nccc1-c1cc(NC(=O)Nc2cccc(Cl)c2)ccc1OCCN1CCCCC1
Show InChI InChI=1S/C24H28ClN5O2/c1-29-22(10-11-26-29)21-17-20(28-24(31)27-19-7-5-6-18(25)16-19)8-9-23(21)32-15-14-30-12-3-2-4-13-30/h5-11,16-17H,2-4,12-15H2,1H3,(H2,27,28,31)
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0.330n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301496
PNG
(1-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-...)
Show SMILES Cn1nccc1-c1cc(NC(=O)Nc2ccc(cc2)C(F)(F)F)ccc1OCCN1CCCCC1
Show InChI InChI=1S/C25H28F3N5O2/c1-32-22(11-12-29-32)21-17-20(9-10-23(21)35-16-15-33-13-3-2-4-14-33)31-24(34)30-19-7-5-18(6-8-19)25(26,27)28/h5-12,17H,2-4,13-16H2,1H3,(H2,30,31,34)
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0.340n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301504
PNG
(1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-(pyrr...)
Show SMILES Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2)ccc1OCCN1CCCC1
Show InChI InChI=1S/C23H25BrFN5O2/c1-29-22(20(24)15-26-29)19-14-18(28-23(31)27-17-6-4-16(25)5-7-17)8-9-21(19)32-13-12-30-10-2-3-11-30/h4-9,14-15H,2-3,10-13H2,1H3,(H2,27,28,31)
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0.360n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365592
PNG
(CHEMBL1957805)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cccc3ccnn23)c(F)c1
Show InChI InChI=1S/C20H20F2N4O/c21-16-5-4-15(18(22)14-16)7-9-24-10-12-25(13-11-24)20(27)19-3-1-2-17-6-8-23-26(17)19/h1-6,8,14H,7,9-13H2
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0.400n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86668
PNG
(HS378)
Show SMILES CCO[C@]12Cc3c(nc4ccccc34)[C@]3(C)Oc4c5c(CC1N(CC1CC1)CCC235)ccc4O
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0.400n/an/an/an/an/an/an/an/a



I.G.B.M.C.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 313: 410-21 (2005)


Article DOI: 10.1124/jpet.104.077321
BindingDB Entry DOI: 10.7270/Q2XD107N
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301514
PNG
(1-(4-chlorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)...)
Show SMILES Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCCC1
Show InChI InChI=1S/C24H28ClN5O2/c1-29-22(11-12-26-29)21-17-20(28-24(31)27-19-7-5-18(25)6-8-19)9-10-23(21)32-16-15-30-13-3-2-4-14-30/h5-12,17H,2-4,13-16H2,1H3,(H2,27,28,31)
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0.410n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86665
PNG
(HS531)
Show SMILES CO[C@]12Cc3c(C4Oc5c6c(CC1N(CC=C)CCC246)ccc5O)n(C)c1ccccc31
Show InChI InChI=1S/C27H28N2O3/c1-4-12-29-13-11-26-22-16-9-10-20(30)24(22)32-25(26)23-18(15-27(26,31-3)21(29)14-16)17-7-5-6-8-19(17)28(23)2/h4-10,21,25,30H,1,11-15H2,2-3H3/t21?,25?,26?,27-/m1/s1
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0.420n/an/an/an/an/an/an/an/a



I.G.B.M.C.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 313: 410-21 (2005)


Article DOI: 10.1124/jpet.104.077321
BindingDB Entry DOI: 10.7270/Q2XD107N
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301480
PNG
(1-(4-chlorophenyl)-3-(4-(2-(4-hydroxypiperidin-1-y...)
Show SMILES Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCC(O)CC1
Show InChI InChI=1S/C24H28ClN5O3/c1-29-22(8-11-26-29)21-16-19(28-24(32)27-18-4-2-17(25)3-5-18)6-7-23(21)33-15-14-30-12-9-20(31)10-13-30/h2-8,11,16,20,31H,9-10,12-15H2,1H3,(H2,27,28,32)
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0.420n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301518
PNG
(1-(4-chlorophenyl)-3-(4-(2-(diethylamino)ethoxy)-3...)
Show SMILES CCN(CC)CCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1ccnn1C
Show InChI InChI=1S/C23H28ClN5O2/c1-4-29(5-2)14-15-31-22-11-10-19(16-20(22)21-12-13-25-28(21)3)27-23(30)26-18-8-6-17(24)7-9-18/h6-13,16H,4-5,14-15H2,1-3H3,(H2,26,27,30)
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0.430n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301513
PNG
(1-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-(2-(pip...)
Show SMILES Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCCC1
Show InChI InChI=1S/C24H27Cl2N5O2/c1-30-23(21(26)16-27-30)20-15-19(29-24(32)28-18-7-5-17(25)6-8-18)9-10-22(20)33-14-13-31-11-3-2-4-12-31/h5-10,15-16H,2-4,11-14H2,1H3,(H2,28,29,32)
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0.430n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50324540
PNG
(CHEMBL1215661 | Pruvanserin)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cccc3c(c[nH]c23)C#N)cc1
Show InChI InChI=1S/C22H21FN4O/c23-18-6-4-16(5-7-18)8-9-26-10-12-27(13-11-26)22(28)20-3-1-2-19-17(14-24)15-25-21(19)20/h1-7,15,25H,8-13H2
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0.480n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


J Med Chem 53: 5696-706 (2010)


Article DOI: 10.1021/jm100479q
BindingDB Entry DOI: 10.7270/Q2CV4HZX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50324541
PNG
(1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxyp...)
Show SMILES COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C
Show InChI InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)
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0.510n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


J Med Chem 53: 5696-706 (2010)


Article DOI: 10.1021/jm100479q
BindingDB Entry DOI: 10.7270/Q2CV4HZX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301494
PNG
(1-(4-methoxyphenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl...)
Show SMILES COc1ccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(c2)-c2ccnn2C)cc1
Show InChI InChI=1S/C25H31N5O3/c1-29-23(12-13-26-29)22-18-20(28-25(31)27-19-6-9-21(32-2)10-7-19)8-11-24(22)33-17-16-30-14-4-3-5-15-30/h6-13,18H,3-5,14-17H2,1-2H3,(H2,27,28,31)
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0.540n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301519
PNG
(1-(4-chlorophenyl)-3-(4-(3-(diethylamino)propoxy)-...)
Show SMILES CCN(CC)CCCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1ccnn1C
Show InChI InChI=1S/C24H30ClN5O2/c1-4-30(5-2)15-6-16-32-23-12-11-20(17-21(23)22-13-14-26-29(22)3)28-24(31)27-19-9-7-18(25)8-10-19/h7-14,17H,4-6,15-16H2,1-3H3,(H2,27,28,31)
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0.550n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301475
PNG
(1-(4-chlorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)...)
Show SMILES Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCSCC1
Show InChI InChI=1S/C23H26ClN5O2S/c1-28-21(8-9-25-28)20-16-19(27-23(30)26-18-4-2-17(24)3-5-18)6-7-22(20)31-13-10-29-11-14-32-15-12-29/h2-9,16H,10-15H2,1H3,(H2,26,27,30)
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0.580n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50319414
PNG
(CHEMBL1085155 | [3-(2-Methyl-2H-pyrazol-3-yl)-4-(2...)
Show SMILES Cn1nccc1-c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1OCCN1CCCC1
Show InChI InChI=1S/C24H25F3N4O2/c1-30-21(9-10-28-30)20-16-19(7-8-22(20)33-14-13-31-11-2-3-12-31)29-23(32)17-5-4-6-18(15-17)24(25,26)27/h4-10,15-16H,2-3,11-14H2,1H3,(H,29,32)
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0.600n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting


J Med Chem 53: 4412-21 (2010)


Article DOI: 10.1021/jm100044a
BindingDB Entry DOI: 10.7270/Q2KK9BZV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365589
PNG
(CHEMBL1957802)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2nn3ccccc3c2Cl)c(F)c1
Show InChI InChI=1S/C20H19ClF2N4O/c21-18-17-3-1-2-7-27(17)24-19(18)20(28)26-11-9-25(10-12-26)8-6-14-4-5-15(22)13-16(14)23/h1-5,7,13H,6,8-12H2
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0.600n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50319419
PNG
(CHEMBL1086075 | N-[3-(4-Chloro-2-methyl-2H-pyrazol...)
Show SMILES Cn1ncc(Cl)c1-c1cc(NC(=O)c2cccc(F)c2)ccc1OCCN1CCOCC1
Show InChI InChI=1S/C23H24ClFN4O3/c1-28-22(20(24)15-26-28)19-14-18(27-23(30)16-3-2-4-17(25)13-16)5-6-21(19)32-12-9-29-7-10-31-11-8-29/h2-6,13-15H,7-12H2,1H3,(H,27,30)
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0.600n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting


J Med Chem 53: 4412-21 (2010)


Article DOI: 10.1021/jm100044a
BindingDB Entry DOI: 10.7270/Q2KK9BZV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301516
PNG
(1-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-(2-morp...)
Show SMILES Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCOCC1
Show InChI InChI=1S/C23H25Cl2N5O3/c1-29-22(20(25)15-26-29)19-14-18(28-23(31)27-17-4-2-16(24)3-5-17)6-7-21(19)33-13-10-30-8-11-32-12-9-30/h2-7,14-15H,8-13H2,1H3,(H2,27,28,31)
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0.610n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301515
PNG
(1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-morph...)
Show SMILES Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCOCC1
Show InChI InChI=1S/C23H25BrClN5O3/c1-29-22(20(24)15-26-29)19-14-18(28-23(31)27-17-4-2-16(25)3-5-17)6-7-21(19)33-13-10-30-8-11-32-12-9-30/h2-7,14-15H,8-13H2,1H3,(H2,27,28,31)
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0.630n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301512
PNG
(1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-(pipe...)
Show SMILES Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCCC1
Show InChI InChI=1S/C24H27BrClN5O2/c1-30-23(21(25)16-27-30)20-15-19(29-24(32)28-18-7-5-17(26)6-8-18)9-10-22(20)33-14-13-31-11-3-2-4-12-31/h5-10,15-16H,2-4,11-14H2,1H3,(H2,28,29,32)
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0.660n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50301482
PNG
(1-(4-(2-(azetidin-1-yl)ethoxy)-3-(1-methyl-1H-pyra...)
Show SMILES Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCC1
Show InChI InChI=1S/C22H24ClN5O2/c1-27-20(9-10-24-27)19-15-18(7-8-21(19)30-14-13-28-11-2-12-28)26-22(29)25-17-5-3-16(23)4-6-17/h3-10,15H,2,11-14H2,1H3,(H2,25,26,29)
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0.690n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells


Bioorg Med Chem Lett 19: 5486-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.073
BindingDB Entry DOI: 10.7270/Q20V8CWG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50319421
PNG
(CHEMBL1086317 | N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-...)
Show SMILES Cn1nccc1-c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1OCCN1CCOCC1
Show InChI InChI=1S/C24H25F3N4O3/c1-30-21(7-8-28-30)20-16-19(5-6-22(20)34-14-11-31-9-12-33-13-10-31)29-23(32)17-3-2-4-18(15-17)24(25,26)27/h2-8,15-16H,9-14H2,1H3,(H,29,32)
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0.700n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting


J Med Chem 53: 4412-21 (2010)


Article DOI: 10.1021/jm100044a
BindingDB Entry DOI: 10.7270/Q2KK9BZV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365586
PNG
(CHEMBL1957801)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2nn3ccccc3c2Br)c(F)c1
Show InChI InChI=1S/C20H19BrF2N4O/c21-18-17-3-1-2-7-27(17)24-19(18)20(28)26-11-9-25(10-12-26)8-6-14-4-5-15(22)13-16(14)23/h1-5,7,13H,6,8-12H2
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0.800n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50134946
PNG
(CHEMBL2370964 | H-Tyr-Val-Nle-Gly-His-D-Nal(2')-Ar...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
Show InChI InChI=1S/C79H104N22O15/c1-4-5-20-56(96-77(116)67(44(2)3)101-68(107)54(80)33-46-25-28-52(102)29-26-46)69(108)91-42-65(104)93-62(37-51-40-86-43-92-51)75(114)98-60(35-47-24-27-48-17-9-10-18-49(48)32-47)73(112)94-58(23-14-31-88-79(84)85)72(111)99-61(36-50-39-89-55-21-12-11-19-53(50)55)74(113)100-63(38-66(105)106)76(115)95-57(22-13-30-87-78(82)83)71(110)97-59(70(109)90-41-64(81)103)34-45-15-7-6-8-16-45/h6-12,15-19,21,24-29,32,39-40,43-44,54,56-63,67,89,102H,4-5,13-14,20,22-23,30-31,33-38,41-42,80H2,1-3H3,(H2,81,103)(H,86,92)(H,90,109)(H,91,108)(H,93,104)(H,94,112)(H,95,115)(H,96,116)(H,97,110)(H,98,114)(H,99,111)(H,100,113)(H,101,107)(H,105,106)(H4,82,83,87)(H4,84,85,88)/t54-,56-,57-,58-,59-,60?,61-,62-,63-,67-/m0/s1
UniProtKB/SwissProt

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0.810n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity against human Melanocortin 3 receptor by gamma-MCH displacement.


J Med Chem 46: 4965-73 (2003)


Article DOI: 10.1021/jm030119t
BindingDB Entry DOI: 10.7270/Q2SJ1K0P
More data for this
Ligand-Target Pair
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