Compile Data Set for Download or QSAR

Found 42418 hits with Last Name = 'shi' and Initial = 'y'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Prothrombin (Homo sapiens (Human))	BDBM50079482 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.000350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Prothrombin (Homo sapiens (Human))	BDBM50079489 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.000570	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Prothrombin (Homo sapiens (Human))	BDBM50079476 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.000870	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Prothrombin (Homo sapiens (Human))	BDBM50079479 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.00150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Prothrombin (Homo sapiens (Human))	BDBM50079485 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.00170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Prothrombin (Homo sapiens (Human))	BDBM50079478 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 (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 |r| 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	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1021/jm9005115 BindingDB Entry DOI: 10.7270/Q2FR00F2
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50368723 (Metanopirone | Sediel | TANDOSPIRONE HYDROCHLORIDE...) Show SMILES O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(CC1)c1ncccn1 |r| 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-	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	PubMed	0.00270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2D21Z74
					More data for this Ligand-Target Pair
Melanocyte-stimulating hormone receptor (Homo sapiens (Human))	BDBM250661 (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 |r| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.00500	-67.1	n/a	n/a	n/a	n/a	n/a	7.5	37
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
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM602107 (US11643417, Ex. No. 120) Show SMILES OCC1(O)CCC(CC1)C(F)(F)CN1CCNC(=O)c2oc3ccc(cc3c12)C(F)(F)F |(7.13,.13,;5.59,.13,;4.82,1.46,;6.31,1.86,;3.67,.45,;2.21,.95,;1.91,2.46,;3.07,3.47,;4.53,2.98,;.45,2.96,;-.56,4.12,;.95,4.42,;-.71,1.94,;-2.16,2.44,;-2.35,3.97,;-3.66,4.78,;-5.11,4.26,;-5.61,2.8,;-7.13,2.62,;-4.78,1.51,;-5.4,.1,;-4.26,-.93,;-4.26,-2.47,;-2.92,-3.24,;-1.59,-2.47,;-1.59,-.93,;-2.92,-.16,;-3.25,1.35,;-.26,-3.24,;1.08,-2.47,;-.26,-4.78,;1.08,-4.01,)| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		0.00600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VQ0
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50343590 (CHEMBL1774531 | N-{2-[7-(1-Benzothien-3-yl)-1,6-di...) Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1csc2ccccc12 |t:6| 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)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.00600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited 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 type 1B (Homo sapiens (Human))	BDBM50343599 (CHEMBL1774522 | N-[2-(7-Phenyl-1,6-dihydro-2H-inde...) Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccccc1 |t:6| 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)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.00650	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited 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 type 1A (Homo sapiens (Human))	BDBM50343598 (CHEMBL1774523 | N-{2-[7-(3-Furyl)-1,6-dihydro-2H-i...) Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccoc1 |t:6| 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)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00650	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited 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 type 1B (Homo sapiens (Human))	BDBM50343599 (CHEMBL1774522 | N-[2-(7-Phenyl-1,6-dihydro-2H-inde...) Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccccc1 |t:6| 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)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.00650	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited 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 type 1B (Homo sapiens (Human))	BDBM50343601 (CHEMBL1774520 | N-{2-[7-(3-Thienylmethyl)-1,6-dihy...) Show SMILES CC(=O)NCCC1=C(Cc2ccsc2)Cc2ccc3OCCc3c12 |c:6| 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)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited 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 type 1A (Homo sapiens (Human))	BDBM50343599 (CHEMBL1774522 | N-[2-(7-Phenyl-1,6-dihydro-2H-inde...) Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccccc1 |t:6| 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)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.00820	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited 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 type 1A (Homo sapiens (Human))	BDBM50343599 (CHEMBL1774522 | N-[2-(7-Phenyl-1,6-dihydro-2H-inde...) Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccccc1 |t:6| 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)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.00820	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited 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 type 1B (Homo sapiens (Human))	BDBM50343603 (CHEMBL1774518 | N-[2-(7-Benzyl-1,6-dihydro-2H-inde...) Show SMILES CC(=O)NCCC1=C(Cc2ccccc2)Cc2ccc3OCCc3c12 |c:6| 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)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00850	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited 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 type 1A (Homo sapiens (Human))	BDBM50343600 (CHEMBL1774521 | N-[2-(7-Bromo-1,6-dihydro-2H-inden...) Show SMILES CC(=O)NCCC1=C(Br)Cc2ccc3OCCc3c12 |c:6| 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)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00870	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited 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 type 1B (Homo sapiens (Human))	BDBM50343595 (CHEMBL1774526 | N-{2-[7-(3-Methoxyphenyl)-1,6-dihy...) Show SMILES COc1cccc(c1)C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21 |c:9| 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)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited 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
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM602075 (US11643417, Ex. No. 90) Show SMILES OC[C@@]1(O)CC[C@H](CCN2CCNC(=O)c3oc4ccc(cc4c23)C(F)(F)F)CC1 |r,wU:6.6,2.2,wD:2.1,(7.13,.13,;5.59,.13,;4.82,1.46,;6.16,2.23,;4.53,2.98,;3.07,3.47,;1.91,2.46,;.45,2.96,;-.71,1.94,;-2.16,2.44,;-2.35,3.97,;-3.66,4.78,;-5.11,4.26,;-5.61,2.8,;-7.13,2.62,;-4.78,1.51,;-5.4,.1,;-4.26,-.93,;-4.26,-2.47,;-2.92,-3.24,;-1.59,-2.47,;-1.59,-.93,;-2.92,-.16,;-3.25,1.35,;-.26,-3.24,;1.08,-2.47,;-.26,-4.78,;1.08,-4.01,;2.21,.95,;3.67,.45,)| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		0.00900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VQ0
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM602103 (US11643417, Ex. No. 116) Show SMILES OCC1(O)CCC(CCN2CC3(CC3)NC(=O)c3oc4ccc(cc4c23)C(F)(F)F)CC1 |(7.29,1.28,;5.83,1.77,;4.67,.76,;6.13,.26,;3.51,-.25,;2.05,.25,;1.76,1.76,;.3,2.25,;-.86,1.24,;-2.32,1.74,;-2.5,3.27,;-3.81,4.08,;-3.19,5.48,;-4.72,5.32,;-5.26,3.56,;-5.76,2.1,;-7.29,1.92,;-4.93,.8,;-5.56,-.6,;-4.41,-1.63,;-4.41,-3.17,;-3.08,-3.94,;-1.74,-3.17,;-1.74,-1.63,;-3.08,-.86,;-3.4,.64,;-.41,-3.94,;.92,-3.17,;-.41,-5.48,;-.41,-2.4,;2.92,2.77,;4.37,2.27,)| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		0.00900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VQ0
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50079491 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.00940	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 type 1B (Homo sapiens (Human))	BDBM50343598 (CHEMBL1774523 | N-{2-[7-(3-Furyl)-1,6-dihydro-2H-i...) Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccoc1 |t:6| 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)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00960	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited 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
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM602160 (US11643417, Ex. No. 156) Show SMILES FC[C@@H]1CO[C@H](CCN2CC3(CC3)NC(=O)c3oc4ccc(cc4c23)C(F)(F)F)CO1 |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VQ0
					More data for this Ligand-Target Pair
Melanocyte-stimulating hormone receptor (Homo sapiens (Human))	BDBM250652 (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 |r| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0100	-65.3	n/a	n/a	n/a	n/a	n/a	7.5	37
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 (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 |r| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0100	-65.3	n/a	n/a	n/a	n/a	n/a	7.5	37
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 type 1B (Homo sapiens (Human))	BDBM50343605 (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 |c:3| 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)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited 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))	BDBM250642 (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 |r| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0100	-65.3	n/a	n/a	n/a	n/a	n/a	7.5	37
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))	BDBM250633 (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 |r| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0100	-65.3	n/a	n/a	n/a	n/a	n/a	7.5	37
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 type 1B (Homo sapiens (Human))	BDBM50343607 (CHEMBL1774514 | N-[2-(7-Isopropyl-1,6-dihydro-2H-i...) Show SMILES CCC(=O)NCCC1=C(Cc2ccc3OCCc3c12)C(C)C |t:7| 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)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited 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 type 1B (Homo sapiens (Human))	BDBM50343592 (CHEMBL1774529 | N-{2-[7-(3-Isopropylphenyl)-1,6-di...) Show SMILES CC(C)c1cccc(c1)C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21 |c:10| 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)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited 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
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM602097 (US11643417, Ex. No. 111) Show SMILES OC1(CC1)C1(O)CCC(CCN2CCNC(=O)c3oc4ccc(cc4c23)C(F)(F)F)CC1 |(7.29,1.98,;6.13,.97,;5.63,-.49,;7.14,-.19,;4.67,1.46,;5.44,2.8,;3.51,.45,;2.05,.95,;1.76,2.46,;.3,2.96,;-.86,1.94,;-2.32,2.44,;-2.5,3.97,;-3.81,4.78,;-5.26,4.26,;-5.76,2.8,;-7.29,2.62,;-4.93,1.51,;-5.56,.1,;-4.41,-.93,;-4.41,-2.47,;-3.08,-3.24,;-1.74,-2.47,;-1.74,-.93,;-3.08,-.16,;-3.4,1.35,;-.41,-3.24,;.92,-2.47,;-.41,-4.78,;.92,-4.01,;2.92,3.47,;4.37,2.98,)| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		0.0110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VQ0
					More data for this Ligand-Target Pair
Melanocyte-stimulating hormone receptor (Homo sapiens (Human))	BDBM250634 (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 |r| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0120	-64.8	n/a	n/a	n/a	n/a	n/a	7.5	37
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 type 1B (Homo sapiens (Human))	BDBM50343602 (CHEMBL1774519 | N-{2-[7-(Cyclohexylmethyl)-1,6-dih...) Show SMILES CC(=O)NCCC1=C(CC2CCCCC2)Cc2ccc3OCCc3c12 |c:6| 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)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited 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 type 1A (Homo sapiens (Human))	BDBM50343607 (CHEMBL1774514 | N-[2-(7-Isopropyl-1,6-dihydro-2H-i...) Show SMILES CCC(=O)NCCC1=C(Cc2ccc3OCCc3c12)C(C)C |t:7| 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)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited 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 (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 |r| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0140	-64.4	n/a	n/a	n/a	n/a	n/a	7.5	37
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))	BDBM250668 (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 |r| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0140	-64.4	n/a	n/a	n/a	n/a	n/a	7.5	37
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 type 1A (Homo sapiens (Human))	BDBM50118470 (CHEMBL1218 | N-[2-(1,6,7,8-Tetrahydro-2H-3-oxa-as-...) Show SMILES CCC(=O)NCC[C@@H]1CCc2ccc3OCCc3c12 Show InChI InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	0.0140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human MT1 expressed in CHO cells				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01836 BindingDB Entry DOI: 10.7270/Q25H7M2B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50343600 (CHEMBL1774521 | N-[2-(7-Bromo-1,6-dihydro-2H-inden...) Show SMILES CC(=O)NCCC1=C(Br)Cc2ccc3OCCc3c12 |c:6| 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)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited 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))	BDBM250673 (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 |r| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0150	-64.3	n/a	n/a	n/a	n/a	n/a	7.5	37
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 (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 |r| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0150	-64.3	n/a	n/a	n/a	n/a	n/a	7.5	37
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 (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 |r| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0150	-64.3	n/a	n/a	n/a	n/a	n/a	7.5	37
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
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM602126 (US11643417, Ex. No. 138) Show SMILES OCC1CCC(CC1)C(F)(F)CN1CCNC(=O)c2oc3ccc(cc3c12)C(F)(F)F |(7.29,1.98,;6.13,.97,;4.67,1.46,;3.51,.45,;2.05,.95,;1.76,2.46,;2.92,3.47,;4.37,2.98,;.3,2.96,;0,4.47,;1.46,3.97,;-.86,1.94,;-2.32,2.44,;-2.5,3.97,;-3.81,4.78,;-5.26,4.26,;-5.76,2.8,;-7.29,2.62,;-4.93,1.51,;-5.56,.1,;-4.41,-.93,;-4.41,-2.47,;-3.08,-3.24,;-1.74,-2.47,;-1.74,-.93,;-3.08,-.16,;-3.4,1.35,;-.41,-3.24,;.92,-2.47,;-.41,-4.78,;.92,-4.01,)| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		0.0150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VQ0
					More data for this Ligand-Target Pair
Melanocyte-stimulating hormone receptor (Homo sapiens (Human))	BDBM250649 (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 |r| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0150	-64.3	n/a	n/a	n/a	n/a	n/a	7.5	37
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
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM601978 (US11643417, Ex. No. 11 | US11643417, Ex. No. 12 | ...) Show SMILES CC1(O)CCOC(C1)C(F)(F)CN1CCNC(=O)c2oc3ccc(cc3c12)C(F)(F)F Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		0.0170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VQ0
					More data for this Ligand-Target Pair
Melatonin receptor type 1B (Homo sapiens (Human))	BDBM50343608 (CHEMBL1774513 | N-[2-(7-Isopropyl-1,6-dihydro-2H-i...) Show SMILES CC(C)C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21 |c:3| 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)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited 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
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM602169 (US11643417, Ex. No. 164) Show SMILES OC[C@@H]1CO[C@H](CO1)C(F)(F)CN1CC2(CC2)NC(=O)c2oc3ccc(cc3c12)C(F)(F)F |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		0.0190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2R49VQ0
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50325534 (CHEMBL267495 | nalfurafine) Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccoc1 Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128527 BindingDB Entry DOI: 10.7270/Q2HT2TDM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Substance-P receptor (Homo sapiens (Human))	BDBM50186527 ((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 |wU:1.0,(-2.49,.49,;-2.49,-1.05,;-1.15,-1.81,;.18,-1.04,;1.52,-1.8,;.45,-2.91,;1.56,-3.98,;1.59,-5.52,;2.63,-2.87,;2.86,-1.02,;4.18,-1.79,;5.51,-1.03,;5.51,.51,;4.18,1.27,;2.85,.51,;-3.82,-1.82,;-5.15,-1.06,;-6.48,-1.83,;-6.48,-3.37,;-5.15,-4.14,;-3.81,-3.37,;-5.15,-5.68,;-6.7,-5.67,;-3.62,-5.68,;-5.14,-7.22,;-7.82,-1.06,;-7.05,.28,;-8.59,-2.39,;-9.15,-.29,)| 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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

Displayed 1 to 50 (of 42418 total )  |  Next  |  Last  >>

Jump to: