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Compile Data Set for Download or QSAR

Found 30755 hits with Last Name = 'shi' and Initial = 'y'   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079482
PNG
(Arginyl Ketomethylene analogue | CHEMBL410589)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CSCC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C92H140N22O30S/c1-4-49(2)78(90(142)114-38-14-21-65(114)86(138)106-58(29-33-75(125)126)81(133)105-57(28-32-74(123)124)80(132)102-50(3)79(131)109-61(40-52-17-9-6-10-18-52)83(135)108-60(91(143)144)27-31-68(94)117)111-87(139)66-22-13-37-113(66)89(141)59(30-34-76(127)128)107-82(134)62(41-53-23-25-54(115)26-24-53)110-84(136)63(42-77(129)130)103-72(121)46-100-70(119)44-98-69(118)43-99-71(120)45-101-73(122)48-145-47-67(116)56(19-11-35-97-92(95)96)104-85(137)64-20-12-36-112(64)88(140)55(93)39-51-15-7-5-8-16-51/h23-26,49-52,55-66,78,115H,4-22,27-48,93H2,1-3H3,(H2,94,117)(H,98,118)(H,99,120)(H,100,119)(H,101,122)(H,102,132)(H,103,121)(H,104,137)(H,105,133)(H,106,138)(H,107,134)(H,108,135)(H,109,131)(H,110,136)(H,111,139)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,143,144)(H4,95,96,97)/t49-,50+,55-,56+,57+,58+,59+,60-,61+,62+,63+,64+,65+,66+,78+/m1/s1
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0.000350n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079489
PNG
(Arginyl Ketomethylene analogue | CHEMBL428116)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CN[C@@H]1CCCN1CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C100H153N25O33/c1-4-53(2)85(98(156)125-41-14-22-70(125)94(152)116-62(30-34-81(136)137)89(147)115-61(29-33-80(134)135)88(146)111-54(3)86(144)119-65(43-56-18-9-6-10-19-56)91(149)118-64(99(157)158)32-36-83(140)141)121-95(153)71-23-13-40-124(71)97(155)63(31-35-82(138)139)117-90(148)66(44-57-25-27-58(126)28-26-57)120-92(150)68(46-84(142)143)113-79(133)51-110-87(145)67(45-73(102)128)112-78(132)50-109-77(131)49-108-76(130)48-107-75(129)47-106-74-24-15-38-122(74)52-72(127)60(20-11-37-105-100(103)104)114-93(151)69-21-12-39-123(69)96(154)59(101)42-55-16-7-5-8-17-55/h25-28,53-56,59-71,74,85,106,126H,4-24,29-52,101H2,1-3H3,(H2,102,128)(H,107,129)(H,108,130)(H,109,131)(H,110,145)(H,111,146)(H,112,132)(H,113,133)(H,114,151)(H,115,147)(H,116,152)(H,117,148)(H,118,149)(H,119,144)(H,120,150)(H,121,153)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,157,158)(H4,103,104,105)/t53-,54+,59-,60+,61+,62+,63+,64-,65+,66+,67+,68+,69+,70+,71+,74+,85+/m1/s1
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0.000570n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079476
PNG
(Arginyl Ketomethylene analogue | CHEMBL437873)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN(C)CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C99H151N25O34/c1-5-52(2)84(97(156)124-39-15-22-69(124)93(152)115-61(29-33-80(136)137)88(147)114-60(28-32-79(134)135)87(146)110-53(3)85(144)118-64(41-55-18-10-7-11-19-55)90(149)117-63(98(157)158)31-35-82(140)141)120-94(153)70-23-14-38-123(70)96(155)62(30-34-81(138)139)116-89(148)65(42-56-24-26-57(125)27-25-56)119-91(150)67(44-83(142)143)112-77(132)49-109-86(145)66(43-72(101)127)111-76(131)48-107-74(129)46-105-73(128)45-106-75(130)47-108-78(133)51-121(4)50-71(126)59(20-12-36-104-99(102)103)113-92(151)68-21-13-37-122(68)95(154)58(100)40-54-16-8-6-9-17-54/h24-27,52-55,58-70,84,125H,5-23,28-51,100H2,1-4H3,(H2,101,127)(H,105,128)(H,106,130)(H,107,129)(H,108,133)(H,109,145)(H,110,146)(H,111,131)(H,112,132)(H,113,151)(H,114,147)(H,115,152)(H,116,148)(H,117,149)(H,118,144)(H,119,150)(H,120,153)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,157,158)(H4,102,103,104)/t52-,53+,58-,59+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69+,70+,84+/m1/s1
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0.000870n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079479
PNG
(Arginyl Ketomethylene analogue | CHEMBL407043)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NCC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C98H144N22O32/c1-4-52(2)83(96(150)120-40-14-21-71(120)92(146)111-63(32-35-79(130)131)85(139)110-62(31-34-78(128)129)86(140)113-67(44-57-25-29-59(122)30-26-57)88(142)114-65(42-55-17-9-6-10-18-55)89(143)116-69(97(151)152)46-82(136)137)117-93(147)72-22-13-39-119(72)95(149)64(33-36-80(132)133)112-87(141)66(43-56-23-27-58(121)28-24-56)115-90(144)68(45-81(134)135)108-77(127)51-106-75(125)49-104-74(124)48-105-76(126)50-107-84(138)53(3)103-47-73(123)61(19-11-37-102-98(100)101)109-91(145)70-20-12-38-118(70)94(148)60(99)41-54-15-7-5-8-16-54/h23-30,52-55,60-72,83,103,121-122H,4-22,31-51,99H2,1-3H3,(H,104,124)(H,105,126)(H,106,125)(H,107,138)(H,108,127)(H,109,145)(H,110,139)(H,111,146)(H,112,141)(H,113,140)(H,114,142)(H,115,144)(H,116,143)(H,117,147)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,151,152)(H4,100,101,102)/t52-,53+,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,83+/m1/s1
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0.00150n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079485
PNG
(Arginyl Ketomethylene analogue | CHEMBL414489)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN(CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C99H144N22O33/c1-4-53(2)85(97(152)121-40-14-21-72(121)93(148)111-64(32-35-81(133)134)86(141)110-63(31-34-80(131)132)87(142)113-68(44-58-25-29-60(124)30-26-58)89(144)114-66(42-56-17-9-6-10-18-56)90(145)116-70(98(153)154)46-84(139)140)117-94(149)73-22-13-39-120(73)96(151)65(33-36-82(135)136)112-88(143)67(43-57-23-27-59(123)28-24-57)115-91(146)69(45-83(137)138)108-78(129)50-106-76(127)48-104-75(126)47-105-77(128)49-107-79(130)52-118(54(3)122)51-74(125)62(19-11-37-103-99(101)102)109-92(147)71-20-12-38-119(71)95(150)61(100)41-55-15-7-5-8-16-55/h23-30,53,55-56,61-73,85,123-124H,4-22,31-52,100H2,1-3H3,(H,104,126)(H,105,128)(H,106,127)(H,107,130)(H,108,129)(H,109,147)(H,110,141)(H,111,148)(H,112,143)(H,113,142)(H,114,144)(H,115,146)(H,116,145)(H,117,149)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,153,154)(H4,101,102,103)/t53-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,85+/m1/s1
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0.00170n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079478
PNG
(Arginyl Ketomethylene analogue | CHEMBL414760)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN(C)CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C98H144N22O32/c1-4-53(2)84(96(150)120-40-14-21-71(120)92(146)110-63(32-35-80(131)132)85(139)109-62(31-34-79(129)130)86(140)112-67(44-57-25-29-59(122)30-26-57)88(142)113-65(42-55-17-9-6-10-18-55)89(143)115-69(97(151)152)46-83(137)138)116-93(147)72-22-13-39-119(72)95(149)64(33-36-81(133)134)111-87(141)66(43-56-23-27-58(121)28-24-56)114-90(144)68(45-82(135)136)107-77(127)50-105-75(125)48-103-74(124)47-104-76(126)49-106-78(128)52-117(3)51-73(123)61(19-11-37-102-98(100)101)108-91(145)70-20-12-38-118(70)94(148)60(99)41-54-15-7-5-8-16-54/h23-30,53-55,60-72,84,121-122H,4-22,31-52,99H2,1-3H3,(H,103,124)(H,104,126)(H,105,125)(H,106,128)(H,107,127)(H,108,145)(H,109,139)(H,110,146)(H,111,141)(H,112,140)(H,113,142)(H,114,144)(H,115,143)(H,116,147)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,151,152)(H4,100,101,102)/t53-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,84+/m1/s1
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0.00200n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50480930
PNG
(CHEMBL584130 | KNI-814)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
Show InChI InChI=1S/C33H39N3O5S/c1-20-11-9-12-21(2)25(20)18-34-31(40)29-33(4,5)42-19-36(29)32(41)28(38)26(17-23-13-7-6-8-14-23)35-30(39)24-15-10-16-27(37)22(24)3/h6-16,26,28-29,37-38H,17-19H2,1-5H3,(H,34,40)(H,35,39)/t26-,28-,29+/m0/s1
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0.00240n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease after 15 mins by fluorescence assay


J Med Chem 52: 7604-17 (2009)


BindingDB Entry DOI: 10.7270/Q2FR00F2
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50368723
PNG
(Metanopirone | Sediel | TANDOSPIRONE HYDROCHLORIDE...)
Show SMILES O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18-
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0.00270n/an/an/an/an/an/an/an/a



Asahi Chemical Industry Company, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity by measuring displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus


J Med Chem 36: 3526-32 (1994)


Article DOI: 10.1021/jm00075a006
BindingDB Entry DOI: 10.7270/Q2D21Z74
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM250661
PNG
(US9447148, 9.30)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
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US Patent
0.00500 -67.1n/an/an/an/an/a7.537



Palatin Technologies Inc

US Patent


Assay Description
A competitive inhibition binding assay was performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMCR-1a or hMCR-...


US Patent US9447148 (2016)


BindingDB Entry DOI: 10.7270/Q2RJ4HD2
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343590
PNG
(CHEMBL1774531 | N-{2-[7-(1-Benzothien-3-yl)-1,6-di...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1csc2ccccc12
Show InChI InChI=1S/C23H21NO2S/c1-14(25)24-10-8-17-19(20-13-27-22-5-3-2-4-16(20)22)12-15-6-7-21-18(23(15)17)9-11-26-21/h2-7,13H,8-12H2,1H3,(H,24,25)
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0.00600n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343598
PNG
(CHEMBL1774523 | N-{2-[7-(3-Furyl)-1,6-dihydro-2H-i...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccoc1
Show InChI InChI=1S/C19H19NO3/c1-12(21)20-7-4-15-17(14-5-8-22-11-14)10-13-2-3-18-16(19(13)15)6-9-23-18/h2-3,5,8,11H,4,6-7,9-10H2,1H3,(H,20,21)
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0.00650n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343599
PNG
(CHEMBL1774522 | N-[2-(7-Phenyl-1,6-dihydro-2H-inde...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccccc1
Show InChI InChI=1S/C21H21NO2/c1-14(23)22-11-9-17-19(15-5-3-2-4-6-15)13-16-7-8-20-18(21(16)17)10-12-24-20/h2-8H,9-13H2,1H3,(H,22,23)
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0.00650n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343599
PNG
(CHEMBL1774522 | N-[2-(7-Phenyl-1,6-dihydro-2H-inde...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccccc1
Show InChI InChI=1S/C21H21NO2/c1-14(23)22-11-9-17-19(15-5-3-2-4-6-15)13-16-7-8-20-18(21(16)17)10-12-24-20/h2-8H,9-13H2,1H3,(H,22,23)
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0.00650n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells


J Med Chem 54: 4207-18 (2011)


Article DOI: 10.1021/jm200385u
BindingDB Entry DOI: 10.7270/Q2HT2PN3
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343601
PNG
(CHEMBL1774520 | N-{2-[7-(3-Thienylmethyl)-1,6-dihy...)
Show SMILES CC(=O)NCCC1=C(Cc2ccsc2)Cc2ccc3OCCc3c12
Show InChI InChI=1S/C20H21NO2S/c1-13(22)21-7-4-17-16(10-14-6-9-24-12-14)11-15-2-3-19-18(20(15)17)5-8-23-19/h2-3,6,9,12H,4-5,7-8,10-11H2,1H3,(H,21,22)
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0.00670n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343599
PNG
(CHEMBL1774522 | N-[2-(7-Phenyl-1,6-dihydro-2H-inde...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccccc1
Show InChI InChI=1S/C21H21NO2/c1-14(23)22-11-9-17-19(15-5-3-2-4-6-15)13-16-7-8-20-18(21(16)17)10-12-24-20/h2-8H,9-13H2,1H3,(H,22,23)
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0.00820n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343599
PNG
(CHEMBL1774522 | N-[2-(7-Phenyl-1,6-dihydro-2H-inde...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccccc1
Show InChI InChI=1S/C21H21NO2/c1-14(23)22-11-9-17-19(15-5-3-2-4-6-15)13-16-7-8-20-18(21(16)17)10-12-24-20/h2-8H,9-13H2,1H3,(H,22,23)
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0.00820n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells


J Med Chem 54: 4207-18 (2011)


Article DOI: 10.1021/jm200385u
BindingDB Entry DOI: 10.7270/Q2HT2PN3
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343603
PNG
(CHEMBL1774518 | N-[2-(7-Benzyl-1,6-dihydro-2H-inde...)
Show SMILES CC(=O)NCCC1=C(Cc2ccccc2)Cc2ccc3OCCc3c12
Show InChI InChI=1S/C22H23NO2/c1-15(24)23-11-9-19-18(13-16-5-3-2-4-6-16)14-17-7-8-21-20(22(17)19)10-12-25-21/h2-8H,9-14H2,1H3,(H,23,24)
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0.00850n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343600
PNG
(CHEMBL1774521 | N-[2-(7-Bromo-1,6-dihydro-2H-inden...)
Show SMILES CC(=O)NCCC1=C(Br)Cc2ccc3OCCc3c12
Show InChI InChI=1S/C15H16BrNO2/c1-9(18)17-6-4-11-13(16)8-10-2-3-14-12(15(10)11)5-7-19-14/h2-3H,4-8H2,1H3,(H,17,18)
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0.00870n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343595
PNG
(CHEMBL1774526 | N-{2-[7-(3-Methoxyphenyl)-1,6-dihy...)
Show SMILES COc1cccc(c1)C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21
Show InChI InChI=1S/C22H23NO3/c1-14(24)23-10-8-18-20(15-4-3-5-17(12-15)25-2)13-16-6-7-21-19(22(16)18)9-11-26-21/h3-7,12H,8-11,13H2,1-2H3,(H,23,24)
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0.00900n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079491
PNG
(Arginyl Ketomethylene analogue | CHEMBL412457)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CSCC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C95H134N22O32S/c1-5-51(4)81(93(147)117-38-14-21-68(117)91(145)110-60(29-34-78(130)131)83(137)107-59(28-33-77(128)129)84(138)113-65(42-54-22-24-55(118)25-23-54)88(142)112-63(39-50(2)3)86(140)111-62(94(148)149)26-31-70(97)120)115-85(139)61(30-35-79(132)133)108-82(136)58(27-32-76(126)127)109-87(141)64(41-53-17-10-7-11-18-53)114-89(143)66(43-80(134)135)105-74(124)47-103-72(122)45-101-71(121)44-102-73(123)46-104-75(125)49-150-48-69(119)57(19-12-36-100-95(98)99)106-90(144)67-20-13-37-116(67)92(146)56(96)40-52-15-8-6-9-16-52/h6-11,15-18,22-25,50-51,56-68,81,118H,5,12-14,19-21,26-49,96H2,1-4H3,(H2,97,120)(H,101,121)(H,102,123)(H,103,122)(H,104,125)(H,105,124)(H,106,144)(H,107,137)(H,108,136)(H,109,141)(H,110,145)(H,111,140)(H,112,142)(H,113,138)(H,114,143)(H,115,139)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,148,149)(H4,98,99,100)/t51-,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,81+/m1/s1
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0.00940n/an/an/an/an/an/an/an/a



National Research Council Canada

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


J Med Chem 42: 3109-15 (1999)


Article DOI: 10.1021/jm9807297
BindingDB Entry DOI: 10.7270/Q2VQ31WT
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343598
PNG
(CHEMBL1774523 | N-{2-[7-(3-Furyl)-1,6-dihydro-2H-i...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccoc1
Show InChI InChI=1S/C19H19NO3/c1-12(21)20-7-4-15-17(14-5-8-22-11-14)10-13-2-3-18-16(19(13)15)6-9-23-18/h2-3,5,8,11H,4,6-7,9-10H2,1H3,(H,20,21)
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0.00960n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM250633
PNG
(US9447148, 9.1)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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US Patent
0.0100 -65.3n/an/an/an/an/a7.537



Palatin Technologies Inc

US Patent


Assay Description
A competitive inhibition binding assay was performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMCR-1a or hMCR-...


US Patent US9447148 (2016)


BindingDB Entry DOI: 10.7270/Q2RJ4HD2
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM250642
PNG
(US9447148, 9.10)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
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0.0100 -65.3n/an/an/an/an/a7.537



Palatin Technologies Inc

US Patent


Assay Description
A competitive inhibition binding assay was performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMCR-1a or hMCR-...


US Patent US9447148 (2016)


BindingDB Entry DOI: 10.7270/Q2RJ4HD2
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343605
PNG
(2,2,2-Trifluoro-N-[2-(7-isopropyl-1,6-dihydro-2H-i...)
Show SMILES CC(C)C1=C(CCNC(=O)C(F)(F)F)c2c(C1)ccc1OCCc21
Show InChI InChI=1S/C18H20F3NO2/c1-10(2)14-9-11-3-4-15-13(6-8-24-15)16(11)12(14)5-7-22-17(23)18(19,20)21/h3-4,10H,5-9H2,1-2H3,(H,22,23)
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0.0100n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM250652
PNG
(US9447148, 9.21)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)NCC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)NC(=O)CC1CCCC1
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0.0100 -65.3n/an/an/an/an/a7.537



Palatin Technologies Inc

US Patent


Assay Description
A competitive inhibition binding assay was performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMCR-1a or hMCR-...


US Patent US9447148 (2016)


BindingDB Entry DOI: 10.7270/Q2RJ4HD2
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM250653
PNG
(US9447148, 9.22)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)NCC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)NC(=O)CC1CCCCC1
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0.0100 -65.3n/an/an/an/an/a7.537



Palatin Technologies Inc

US Patent


Assay Description
A competitive inhibition binding assay was performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMCR-1a or hMCR-...


US Patent US9447148 (2016)


BindingDB Entry DOI: 10.7270/Q2RJ4HD2
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343607
PNG
(CHEMBL1774514 | N-[2-(7-Isopropyl-1,6-dihydro-2H-i...)
Show SMILES CCC(=O)NCCC1=C(Cc2ccc3OCCc3c12)C(C)C
Show InChI InChI=1S/C19H25NO2/c1-4-18(21)20-9-7-14-16(12(2)3)11-13-5-6-17-15(19(13)14)8-10-22-17/h5-6,12H,4,7-11H2,1-3H3,(H,20,21)
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0.0110n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343592
PNG
(CHEMBL1774529 | N-{2-[7-(3-Isopropylphenyl)-1,6-di...)
Show SMILES CC(C)c1cccc(c1)C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21
Show InChI InChI=1S/C24H27NO2/c1-15(2)17-5-4-6-18(13-17)22-14-19-7-8-23-21(10-12-27-23)24(19)20(22)9-11-25-16(3)26/h4-8,13,15H,9-12,14H2,1-3H3,(H,25,26)
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0.0110n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM250634
PNG
(US9447148, 9.2 | US9447148, 9.31)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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0.0120 -64.8n/an/an/an/an/a7.537



Palatin Technologies Inc

US Patent


Assay Description
A competitive inhibition binding assay was performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMCR-1a or hMCR-...


US Patent US9447148 (2016)


BindingDB Entry DOI: 10.7270/Q2RJ4HD2
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343602
PNG
(CHEMBL1774519 | N-{2-[7-(Cyclohexylmethyl)-1,6-dih...)
Show SMILES CC(=O)NCCC1=C(CC2CCCCC2)Cc2ccc3OCCc3c12
Show InChI InChI=1S/C22H29NO2/c1-15(24)23-11-9-19-18(13-16-5-3-2-4-6-16)14-17-7-8-21-20(22(17)19)10-12-25-21/h7-8,16H,2-6,9-14H2,1H3,(H,23,24)
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0.0120n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343607
PNG
(CHEMBL1774514 | N-[2-(7-Isopropyl-1,6-dihydro-2H-i...)
Show SMILES CCC(=O)NCCC1=C(Cc2ccc3OCCc3c12)C(C)C
Show InChI InChI=1S/C19H25NO2/c1-4-18(21)20-9-7-14-16(12(2)3)11-13-5-6-17-15(19(13)14)8-10-22-17/h5-6,12H,4,7-11H2,1-3H3,(H,20,21)
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0.0130n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM250668
PNG
(US9447148, 9.37 | US9447148, 9.50)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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0.0140 -64.4n/an/an/an/an/a7.537



Palatin Technologies Inc

US Patent


Assay Description
A competitive inhibition binding assay was performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMCR-1a or hMCR-...


US Patent US9447148 (2016)


BindingDB Entry DOI: 10.7270/Q2RJ4HD2
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343600
PNG
(CHEMBL1774521 | N-[2-(7-Bromo-1,6-dihydro-2H-inden...)
Show SMILES CC(=O)NCCC1=C(Br)Cc2ccc3OCCc3c12
Show InChI InChI=1S/C15H16BrNO2/c1-9(18)17-6-4-11-13(16)8-10-2-3-14-12(15(10)11)5-7-19-14/h2-3H,4-8H2,1H3,(H,17,18)
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0.0140n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM250668
PNG
(US9447148, 9.37 | US9447148, 9.50)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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0.0140 -64.4n/an/an/an/an/a7.537



Palatin Technologies Inc

US Patent


Assay Description
A competitive inhibition binding assay was performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMCR-1a or hMCR-...


US Patent US9447148 (2016)


BindingDB Entry DOI: 10.7270/Q2RJ4HD2
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM250673
PNG
(US9447148, 9.42 | US9447148, 9.55)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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0.0150 -64.3n/an/an/an/an/a7.537



Palatin Technologies Inc

US Patent


Assay Description
A competitive inhibition binding assay was performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMCR-1a or hMCR-...


US Patent US9447148 (2016)


BindingDB Entry DOI: 10.7270/Q2RJ4HD2
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM250649
PNG
(US9447148, 9.18)
Show SMILES CCCCCCC(=O)N[C@H]1CCC(=O)NCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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0.0150 -64.3n/an/an/an/an/a7.537



Palatin Technologies Inc

US Patent


Assay Description
A competitive inhibition binding assay was performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMCR-1a or hMCR-...


US Patent US9447148 (2016)


BindingDB Entry DOI: 10.7270/Q2RJ4HD2
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM250658
PNG
(US9447148, 9.27)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCNC(=O)CCC(=O)NCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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0.0150 -64.3n/an/an/an/an/a7.537



Palatin Technologies Inc

US Patent


Assay Description
A competitive inhibition binding assay was performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMCR-1a or hMCR-...


US Patent US9447148 (2016)


BindingDB Entry DOI: 10.7270/Q2RJ4HD2
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM250673
PNG
(US9447148, 9.42 | US9447148, 9.55)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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0.0150 -64.3n/an/an/an/an/a7.537



Palatin Technologies Inc

US Patent


Assay Description
A competitive inhibition binding assay was performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMCR-1a or hMCR-...


US Patent US9447148 (2016)


BindingDB Entry DOI: 10.7270/Q2RJ4HD2
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343608
PNG
(CHEMBL1774513 | N-[2-(7-Isopropyl-1,6-dihydro-2H-i...)
Show SMILES CC(C)C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21
Show InChI InChI=1S/C18H23NO2/c1-11(2)16-10-13-4-5-17-15(7-9-21-17)18(13)14(16)6-8-19-12(3)20/h4-5,11H,6-10H2,1-3H3,(H,19,20)
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0.0180n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM250643
PNG
(US9447148, 9.11)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
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0.0200 -63.5n/an/an/an/an/a7.537



Palatin Technologies Inc

US Patent


Assay Description
A competitive inhibition binding assay was performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMCR-1a or hMCR-...


US Patent US9447148 (2016)


BindingDB Entry DOI: 10.7270/Q2RJ4HD2
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343596
PNG
(CHEMBL1774525 | N-{2-[7-(2-Methoxyphenyl)-1,6-dihy...)
Show SMILES COc1ccccc1C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21
Show InChI InChI=1S/C22H23NO3/c1-14(24)23-11-9-17-19(16-5-3-4-6-20(16)25-2)13-15-7-8-21-18(22(15)17)10-12-26-21/h3-8H,9-13H2,1-2H3,(H,23,24)
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0.0200n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50186527
PNG
((R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)m...)
Show SMILES C[C@@H](OCC1(CC(N)C1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H21F6NO/c1-13(14-7-16(20(22,23)24)9-17(8-14)21(25,26)27)29-12-19(10-18(28)11-19)15-5-3-2-4-6-15/h2-9,13,18H,10-12,28H2,1H3/t13-,18?,19?/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3859-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50021919
PNG
(CHEMBL3298595)
Show SMILES [I-].C[N+]12CCC(CC1)(CC2)OC(=O)Nc1ccsc1-c1ccccc1
Show InChI InChI=1S/C19H22N2O2S.HI/c1-21-11-8-19(9-12-21,10-13-21)23-18(22)20-16-7-14-24-17(16)15-5-3-2-4-6-15;/h2-7,14H,8-13H2,1H3;1H
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0.0200n/an/an/an/an/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in cortex membrane


Bioorg Med Chem 22: 3478-87 (2014)


Article DOI: 10.1016/j.bmc.2014.04.031
BindingDB Entry DOI: 10.7270/Q2XS5X00
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(RAT)
BDBM50021919
PNG
(CHEMBL3298595)
Show SMILES [I-].C[N+]12CCC(CC1)(CC2)OC(=O)Nc1ccsc1-c1ccccc1
Show InChI InChI=1S/C19H22N2O2S.HI/c1-21-11-8-19(9-12-21,10-13-21)23-18(22)20-16-7-14-24-17(16)15-5-3-2-4-6-15;/h2-7,14H,8-13H2,1H3;1H
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0.0200n/an/an/an/an/an/an/an/a



Astellas Pharma Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland


Bioorg Med Chem 22: 3478-87 (2014)


Article DOI: 10.1016/j.bmc.2014.04.031
BindingDB Entry DOI: 10.7270/Q2XS5X00
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50351401
PNG
(CHEMBL1819091)
Show SMILES CC[C@@]1(N)CCCN(C1)c1cc2n(C)c(=O)n(C)c(=O)c2n1Cc1cc(F)ccc1C#N
Show InChI InChI=1S/C23H27FN6O2/c1-4-23(26)8-5-9-29(14-23)19-11-18-20(21(31)28(3)22(32)27(18)2)30(19)13-16-10-17(24)7-6-15(16)12-25/h6-7,10-11H,4-5,8-9,13-14,26H2,1-3H3/t23-/m1/s1
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0.0220n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes pre-incubated for 15 mins by LC/MS/MS analysis


Bioorg Med Chem 19: 5490-9 (2011)


Article DOI: 10.1016/j.bmc.2011.07.042
BindingDB Entry DOI: 10.7270/Q2T72HT6
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343609
PNG
(CHEMBL1774512 | N-[2-(1,6-Dihydro-2H-indeno[5,4-b]...)
Show SMILES CC(=O)NCCC1=CCc2ccc3OCCc3c12
Show InChI InChI=1S/C15H17NO2/c1-10(17)16-8-6-12-3-2-11-4-5-14-13(15(11)12)7-9-18-14/h3-5H,2,6-9H2,1H3,(H,16,17)
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0.0220n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT2 receptor expressed on CHO cells microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50343608
PNG
(CHEMBL1774513 | N-[2-(7-Isopropyl-1,6-dihydro-2H-i...)
Show SMILES CC(C)C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21
Show InChI InChI=1S/C18H23NO2/c1-11(2)16-10-13-4-5-17-15(7-9-21-17)18(13)14(16)6-8-19-12(3)20/h4-5,11H,6-10H2,1-3H3,(H,19,20)
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0.0240n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting


J Med Chem 54: 3436-44 (2011)


Article DOI: 10.1021/jm200221q
BindingDB Entry DOI: 10.7270/Q2028RVN
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM250660
PNG
(US9447148, 9.29)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCNC(=O)CCC(=O)NC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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0.0250 -62.9n/an/an/an/an/a7.537



Palatin Technologies Inc

US Patent


Assay Description
A competitive inhibition binding assay was performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMCR-1a or hMCR-...


US Patent US9447148 (2016)


BindingDB Entry DOI: 10.7270/Q2RJ4HD2
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM250651
PNG
(US9447148, 9.20)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)NCC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)NC(=O)C1CCCCC1
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0.0250 -62.9n/an/an/an/an/a7.537



Palatin Technologies Inc

US Patent


Assay Description
A competitive inhibition binding assay was performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMCR-1a or hMCR-...


US Patent US9447148 (2016)


BindingDB Entry DOI: 10.7270/Q2RJ4HD2
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM250648
PNG
(US9447148, 9.17)
Show SMILES CCCCCC(=O)N[C@H]1CCC(=O)NCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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0.0250 -62.9n/an/an/an/an/a7.537



Palatin Technologies Inc

US Patent


Assay Description
A competitive inhibition binding assay was performed using membrane homogenates prepared from HEK-293 cells that express recombinant hMCR-1a or hMCR-...


US Patent US9447148 (2016)


BindingDB Entry DOI: 10.7270/Q2RJ4HD2
More data for this
Ligand-Target Pair
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