Compile Data Set for Download or QSAR

Found 10063 hits with Last Name = 'liu' and Initial = 'm'   

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
Histamine H3 receptor (Homo sapiens (Human))	BDBM50247053 (1-(3-(3-(4-chlorophenyl)propoxy)propyl)piperidine ...) Show SMILES Clc1ccc(CCCOCCCN2CCCCC2)cc1 Show InChI InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at recombinant human H3 receptor expressed in CHO-K1 cell membranes incubated for 60 mins by [35S]GTPgammaS binding assay				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112667 BindingDB Entry DOI: 10.7270/Q2HD80BX
					More data for this Ligand-Target Pair
Rho-associated protein kinase 1 (Homo sapiens (Human))	BDBM50546246 (CHEMBL4753043 | US11608319, Compound AR-13503) Show SMILES NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem		0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM50546246 (CHEMBL4753043 | US11608319, Compound AR-13503) Show SMILES NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1 |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem		0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Neuropeptide Y receptor type 1 (Homo sapiens (Human))	BDBM50528182 (CHEMBL4454036) Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(N)=O |r| Show InChI InChI=1S/C104H166N34O23/c1-10-55(7)81(105)97(158)128-68-36-38-79(142)121-51-75(93(154)133-73(49-59-26-32-62(140)33-27-59)91(152)126-66(20-14-42-119-103(113)114)87(148)131-71(46-53(3)4)89(150)124-64(18-12-40-117-101(109)110)85(146)123-57(9)83(107)144)135-95(156)77-22-16-44-137(77)99(160)69(129-98(159)82(106)56(8)11-2)37-39-80(143)122-52-76(136-96(157)78-23-17-45-138(78)100(68)161)94(155)134-74(50-60-28-34-63(141)35-29-60)92(153)127-67(21-15-43-120-104(115)116)88(149)132-72(47-54(5)6)90(151)125-65(19-13-41-118-102(111)112)86(147)130-70(84(108)145)48-58-24-30-61(139)31-25-58/h24-35,53-57,64-78,81-82,139-141H,10-23,36-52,105-106H2,1-9H3,(H2,107,144)(H2,108,145)(H,121,142)(H,122,143)(H,123,146)(H,124,150)(H,125,151)(H,126,152)(H,127,153)(H,128,158)(H,129,159)(H,130,147)(H,131,148)(H,132,149)(H,133,154)(H,134,155)(H,135,156)(H,136,157)(H4,109,110,117)(H4,111,112,118)(H4,113,114,119)(H4,115,116,120)/t55-,56-,57-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,81-,82-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.257	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Displacement of (sCy5)-[Lys2 Arg4]-BVD15 from GFP-tagged Y1R in human HEK293T cells assessed as inhibitory constant incubated for 5 mins followed by ...				J Med Chem 63: 5274-5286 (2020) Article DOI: 10.1021/acs.jmedchem.0c00027 BindingDB Entry DOI: 10.7270/Q2RB782R
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PLK4 (Homo sapiens (Human))	BDBM50073587 (CHEMBL3408947 | US10358436, Example A185 | US20230...) Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Zhengzhou University Curated by ChEMBL					Assay Description Competitive inhibition of PLK-4 (unknown origin)				Eur J Med Chem 95: 35-40 (2015) Article DOI: 10.1016/j.ejmech.2015.03.020 BindingDB Entry DOI: 10.7270/Q2NG4SBV
					More data for this Ligand-Target Pair
Neuropeptide Y receptor type 1 (Homo sapiens (Human))	BDBM50528179 (CHEMBL4476074) Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r| Show InChI InChI=1S/C107H164N34O24/c1-8-56(5)84(108)100(162)131-71-38-40-82(146)124-53-78(96(158)136-76(51-61-26-34-65(144)35-27-61)94(156)128-67(16-10-42-120-104(112)113)89(151)126-58(7)88(150)127-68(17-11-43-121-105(114)115)90(152)133-73(86(110)148)49-59-22-30-63(142)31-23-59)138-98(160)80-20-14-46-140(80)102(164)72(132-101(163)85(109)57(6)9-2)39-41-83(147)125-54-79(139-99(161)81-21-15-47-141(81)103(71)165)97(159)137-77(52-62-28-36-66(145)37-29-62)95(157)130-70(19-13-45-123-107(118)119)92(154)135-75(48-55(3)4)93(155)129-69(18-12-44-122-106(116)117)91(153)134-74(87(111)149)50-60-24-32-64(143)33-25-60/h22-37,55-58,67-81,84-85,142-145H,8-21,38-54,108-109H2,1-7H3,(H2,110,148)(H2,111,149)(H,124,146)(H,125,147)(H,126,151)(H,127,150)(H,128,156)(H,129,155)(H,130,157)(H,131,162)(H,132,163)(H,133,152)(H,134,153)(H,135,154)(H,136,158)(H,137,159)(H,138,160)(H,139,161)(H4,112,113,120)(H4,114,115,121)(H4,116,117,122)(H4,118,119,123)/t56-,57-,58-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,84-,85-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.275	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Displacement of (sCy5)-[Lys2 Arg4]-BVD15 from GFP-tagged Y1R in human HEK293T cells assessed as inhibitory constant incubated for 5 mins followed by ...				J Med Chem 63: 5274-5286 (2020) Article DOI: 10.1021/acs.jmedchem.0c00027 BindingDB Entry DOI: 10.7270/Q2RB782R
					More data for this Ligand-Target Pair
Polycomb protein EED (Homo sapiens (Human))	BDBM50235631 (CHEMBL4060827) Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)C(C)=O)C1CCc2cccc(F)c12 |r| Show InChI InChI=1S/C27H35FN4O/c1-19(33)30-13-15-31(16-14-30)22-10-7-20(8-11-22)23-17-32(18-26(23)29(2)3)25-12-9-21-5-4-6-24(28)27(21)25/h4-8,10-11,23,25-26H,9,12-18H2,1-3H3/t23-,25?,26+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay				Bioorg Med Chem Lett 27: 1576-1583 (2017) Article DOI: 10.1016/j.bmcl.2017.02.030 BindingDB Entry DOI: 10.7270/Q22F7QQG
					More data for this Ligand-Target Pair
Polycomb protein EED (Homo sapiens (Human))	BDBM50235630 (CHEMBL4093096) Show SMILES CN(C)[C@H]1CC(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r| Show InChI InChI=1S/C27H36FN3O2S/c1-29(2)26-18-21(23-12-9-20-5-4-6-25(28)27(20)23)17-24(26)19-7-10-22(11-8-19)30-13-15-31(16-14-30)34(3,32)33/h4-8,10-11,21,23-24,26H,9,12-18H2,1-3H3/t21?,23?,24-,26+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay				Bioorg Med Chem Lett 27: 1576-1583 (2017) Article DOI: 10.1016/j.bmcl.2017.02.030 BindingDB Entry DOI: 10.7270/Q22F7QQG
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50409919 (CHEMBL12282) Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2[C@@H](C)COC2=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@@H]([C@H]2O)N(C)CC2CC2)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(F)c(Cl)c3)C(=O)O[C@]12C)OC Show InChI InChI=1S/C47H69ClFN3O13/c1-12-35-47(9)39(51(43(56)65-47)18-17-30-15-16-33(49)32(48)20-30)27(5)36(53)24(2)21-46(8,59-11)40(64-42-37(54)34(19-26(4)61-42)50(10)22-31-13-14-31)28(6)38(29(7)41(55)62-35)63-45(58)52-25(3)23-60-44(52)57/h15-16,20,24-29,31,34-35,37-40,42,54H,12-14,17-19,21-23H2,1-11H3/t24-,25+,26-,27+,28+,29-,34+,35-,37-,38+,39-,40-,42?,46+,47-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.331	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells				Bioorg Med Chem Lett 14: 1599-602 (2004) BindingDB Entry DOI: 10.7270/Q27083NK
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Protein kinase C delta type (Mus musculus)	BDBM50080322 (Acetic acid (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9-acet...) Show SMILES C[C@@H]1[C@@H](OC(C)=O)[C@]2(OC(C)=O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C |t:14,22| Show InChI InChI=1S/C24H32O8/c1-11-7-17-22(29,19(11)28)9-15(10-25)8-16-18-21(5,6)24(18,32-14(4)27)20(31-13(3)26)12(2)23(16,17)30/h7-8,12,16-18,20,25,29-30H,9-10H2,1-6H3/t12-,16+,17-,18?,20-,22-,23-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.351	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Binding of Indolactam-V(ILV) to wild-type Protein kinase C delta C1b domain				J Med Chem 42: 3436-46 (1999) Article DOI: 10.1021/jm990129n BindingDB Entry DOI: 10.7270/Q25T3JP5
					More data for this Ligand-Target Pair
Neuropeptide Y receptor type 1 (Homo sapiens (Human))	BDBM50528186 (CHEMBL4445317) Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r| Show InChI InChI=1S/C107H163N31O24/c1-10-57(7)85(108)101(159)127-71-38-40-83(143)121-53-79(97(155)133-77(51-62-26-34-66(141)35-27-62)95(153)125-69(18-13-43-119-106(114)115)91(149)131-75(47-55(3)4)93(151)123-59(9)89(147)129-73(87(110)145)49-60-22-30-64(139)31-23-60)135-99(157)81-20-15-45-137(81)103(161)72(128-102(160)86(109)58(8)11-2)39-41-84(144)122-54-80(136-100(158)82-21-16-46-138(82)104(71)162)98(156)134-78(52-63-28-36-67(142)37-29-63)96(154)126-70(19-14-44-120-107(116)117)92(150)132-76(48-56(5)6)94(152)124-68(17-12-42-118-105(112)113)90(148)130-74(88(111)146)50-61-24-32-65(140)33-25-61/h22-37,55-59,68-82,85-86,139-142H,10-21,38-54,108-109H2,1-9H3,(H2,110,145)(H2,111,146)(H,121,143)(H,122,144)(H,123,151)(H,124,152)(H,125,153)(H,126,154)(H,127,159)(H,128,160)(H,129,147)(H,130,148)(H,131,149)(H,132,150)(H,133,155)(H,134,156)(H,135,157)(H,136,158)(H4,112,113,118)(H4,114,115,119)(H4,116,117,120)/t57-,58-,59-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.363	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Displacement of (sCy5)-[Lys2 Arg4]-BVD15 from GFP-tagged Y1R in human HEK293T cells assessed as inhibitory constant incubated for 5 mins followed by ...				J Med Chem 63: 5274-5286 (2020) Article DOI: 10.1021/acs.jmedchem.0c00027 BindingDB Entry DOI: 10.7270/Q2RB782R
					More data for this Ligand-Target Pair
Polycomb protein EED (Homo sapiens (Human))	BDBM223987 (A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...) Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r,w:24.26| Show InChI InChI=1S/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.400	-53.6	n/a	n/a	n/a	n/a	n/a	7.5	25
AbbVie Inc.					Assay Description For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...				Nat Chem Biol 13: 389-395 (2017) Article DOI: 10.1038/nchembio.2306 BindingDB Entry DOI: 10.7270/Q2NG4PGD
					More data for this Ligand-Target Pair
Polycomb protein EED (Homo sapiens (Human))	BDBM50235643 (CHEMBL4076017) Show SMILES CN(C)[C@H]1CN(C[C@@H]1C1CCN(CC1)c1ccc(cn1)C(N)=O)C1CCc2cccc(F)c12 |r| Show InChI InChI=1S/C26H34FN5O/c1-30(2)23-16-32(22-8-6-18-4-3-5-21(27)25(18)22)15-20(23)17-10-12-31(13-11-17)24-9-7-19(14-29-24)26(28)33/h3-5,7,9,14,17,20,22-23H,6,8,10-13,15-16H2,1-2H3,(H2,28,33)/t20-,22?,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor				Bioorg Med Chem Lett 27: 1576-1583 (2017) Article DOI: 10.1016/j.bmcl.2017.02.030 BindingDB Entry DOI: 10.7270/Q22F7QQG
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM217096 (US9302989, 391) Show SMILES CN1CCN(Cc2ccc3CN(Cc3c2)C(=O)Nc2ccc(cc2)-c2c[nH]c(=O)c3ccccc23)CC1 Show InChI InChI=1S/C30H31N5O2/c1-33-12-14-34(15-13-33)18-21-6-7-23-19-35(20-24(23)16-21)30(37)32-25-10-8-22(9-11-25)28-17-31-29(36)27-5-3-2-4-26(27)28/h2-11,16-17H,12-15,18-20H2,1H3,(H,31,36)(H,32,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. US Patent					Assay Description HTRF assay: This assay used the CisBio HTRF KinEASE kit (kit 62ST2PEZ) and the kinase reaction containing 0.2 uM biotinylated substrate peptide (S2, ...				US Patent US9302989 (2016) BindingDB Entry DOI: 10.7270/Q2HH6HX1
					More data for this Ligand-Target Pair
Polycomb protein EED (Homo sapiens (Human))	BDBM223987 (A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...) Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r,w:24.26| Show InChI InChI=1S/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.5	-53.1	n/a	n/a	n/a	n/a	n/a	7.5	25
AbbVie Inc.					Assay Description For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...				Nat Chem Biol 13: 389-395 (2017) Article DOI: 10.1038/nchembio.2306 BindingDB Entry DOI: 10.7270/Q2NG4PGD
					More data for this Ligand-Target Pair
Neuropeptide Y receptor type 1 (Homo sapiens (Human))	BDBM50528181 (CHEMBL4519035) Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r| Show InChI InChI=1S/C107H163N31O24/c1-10-57(7)85(108)101(159)127-71-38-40-83(143)121-53-79(97(155)133-77(51-62-26-34-66(141)35-27-62)93(151)123-59(9)89(147)131-75(47-55(3)4)94(152)124-68(17-12-42-118-105(112)113)90(148)129-73(87(110)145)49-60-22-30-64(139)31-23-60)135-99(157)81-20-15-45-137(81)103(161)72(128-102(160)86(109)58(8)11-2)39-41-84(144)122-54-80(136-100(158)82-21-16-46-138(82)104(71)162)98(156)134-78(52-63-28-36-67(142)37-29-63)96(154)126-70(19-14-44-120-107(116)117)92(150)132-76(48-56(5)6)95(153)125-69(18-13-43-119-106(114)115)91(149)130-74(88(111)146)50-61-24-32-65(140)33-25-61/h22-37,55-59,68-82,85-86,139-142H,10-21,38-54,108-109H2,1-9H3,(H2,110,145)(H2,111,146)(H,121,143)(H,122,144)(H,123,151)(H,124,152)(H,125,153)(H,126,154)(H,127,159)(H,128,160)(H,129,148)(H,130,149)(H,131,147)(H,132,150)(H,133,155)(H,134,156)(H,135,157)(H,136,158)(H4,112,113,118)(H4,114,115,119)(H4,116,117,120)/t57-,58-,59-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.575	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Displacement of (sCy5)-[Lys2 Arg4]-BVD15 from GFP-tagged Y1R in human HEK293T cells assessed as inhibitory constant incubated for 5 mins followed by ...				J Med Chem 63: 5274-5286 (2020) Article DOI: 10.1021/acs.jmedchem.0c00027 BindingDB Entry DOI: 10.7270/Q2RB782R
					More data for this Ligand-Target Pair
Polycomb protein EED (Homo sapiens (Human))	BDBM50235658 (CHEMBL4073166) Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1C1CCN(CC1)c1cnc(cn1)C(N)=O |r| Show InChI InChI=1S/C24H33FN6O/c1-16-5-4-6-20(25)18(16)13-30-14-19(22(15-30)29(2)3)17-7-9-31(10-8-17)23-12-27-21(11-28-23)24(26)32/h4-6,11-12,17,19,22H,7-10,13-15H2,1-3H3,(H2,26,32)/t19-,22+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.650	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor				Bioorg Med Chem Lett 27: 1576-1583 (2017) Article DOI: 10.1016/j.bmcl.2017.02.030 BindingDB Entry DOI: 10.7270/Q22F7QQG
					More data for this Ligand-Target Pair
Polycomb protein EED (Homo sapiens (Human))	BDBM50235644 (CHEMBL4065766) Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1cn(C)c2c(cccc12)N1CCN(C)C(=O)C1 |r| Show InChI InChI=1S/C28H36FN5O/c1-19-8-6-10-24(29)21(19)15-33-16-23(26(17-33)30(2)3)22-14-32(5)28-20(22)9-7-11-25(28)34-13-12-31(4)27(35)18-34/h6-11,14,23,26H,12-13,15-18H2,1-5H3/t23-,26+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.740	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor				Bioorg Med Chem Lett 27: 1576-1583 (2017) Article DOI: 10.1016/j.bmcl.2017.02.030 BindingDB Entry DOI: 10.7270/Q22F7QQG
					More data for this Ligand-Target Pair
Protein kinase C delta type (Mus musculus)	BDBM50080322 (Acetic acid (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9-acet...) Show SMILES C[C@@H]1[C@@H](OC(C)=O)[C@]2(OC(C)=O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C |t:14,22| Show InChI InChI=1S/C24H32O8/c1-11-7-17-22(29,19(11)28)9-15(10-25)8-16-18-21(5,6)24(18,32-14(4)27)20(31-13(3)26)12(2)23(16,17)30/h7-8,12,16-18,20,25,29-30H,9-10H2,1-6H3/t12-,16+,17-,18?,20-,22-,23-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.820	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Binding of Indolactam-V(ILV) to mutant Protein kinase C delta C1b domain (Phe13 to Gly)				J Med Chem 42: 3436-46 (1999) Article DOI: 10.1021/jm990129n BindingDB Entry DOI: 10.7270/Q25T3JP5
					More data for this Ligand-Target Pair
Gonadotropin-releasing hormone receptor (Homo sapiens (Human))	BDBM50224090 (CHEMBL410940) Show SMILES [H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](OC3O[C@H](C)C[C@@H]([C@H]3O)N(CC3CC3)CC3CC3)[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCc1ccc(F)c(Cl)c1 Show InChI InChI=1S/C53H82ClFN2O13/c1-13-40-53(10)45(57(50(62)70-53)21-20-34-18-19-38(55)37(54)23-34)30(4)42(58)28(2)24-52(9,64-12)47(69-49-43(59)39(22-29(3)65-49)56(26-35-14-15-35)27-36-16-17-36)31(5)44(32(6)48(61)67-40)68-41-25-51(8,63-11)46(60)33(7)66-41/h18-19,23,28-33,35-36,39-41,43-47,49,59-60H,13-17,20-22,24-27H2,1-12H3/t28-,29-,30+,31+,32-,33+,39+,40-,41?,43-,44+,45-,46+,47-,49?,51-,52+,53-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.851	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells				Bioorg Med Chem Lett 14: 1599-602 (2004) BindingDB Entry DOI: 10.7270/Q27083NK
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196890 (US9212192, 53) Show SMILES COc1cc2CCNCc2cc1Nc1nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c2c1C(N)=O Show InChI InChI=1S/C24H22Cl2N6O2/c1-34-19-8-12-5-6-28-10-13(12)7-17(19)31-24-20(23(27)33)22-21(29-11-30-22)18(32-24)9-14-15(25)3-2-4-16(14)26/h2-4,7-8,11,28H,5-6,9-10H2,1H3,(H2,27,33)(H,29,30)(H,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196891 (US9212192, 54) Show SMILES NC(=O)c1c(Nc2ccc(cc2Cl)C2CCNCC2)nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c12 Show InChI InChI=1S/C25H23Cl3N6O/c26-16-2-1-3-17(27)15(16)11-20-22-23(32-12-31-22)21(24(29)35)25(34-20)33-19-5-4-14(10-18(19)28)13-6-8-30-9-7-13/h1-5,10,12-13,30H,6-9,11H2,(H2,29,35)(H,31,32)(H,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (Homo sapiens (Human))	BDBM217112 (US9302989, 407) Show SMILES O=C(Nc1ccc(cc1)C1CCN(CC1)C(=O)c1ccccc1)N1Cc2ccccc2C1 Show InChI InChI=1S/C27H27N3O2/c31-26(22-6-2-1-3-7-22)29-16-14-21(15-17-29)20-10-12-25(13-11-20)28-27(32)30-18-23-8-4-5-9-24(23)19-30/h1-13,21H,14-19H2,(H,28,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com. Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoindoline urea-based Oregon green (488) probe incubated for 3 hrs by TR-...				Bioorg Med Chem Lett 27: 3317-3325 (2017) Article DOI: 10.1016/j.bmcl.2017.06.018 BindingDB Entry DOI: 10.7270/Q2D22123
					More data for this Ligand-Target Pair
Neuropeptide Y receptor type 1 (Homo sapiens (Human))	BDBM50409214 (CHEMBL2110365 | GR-231118) Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O Show InChI InChI=1S/C110H170N34O24/c1-9-59(7)87(111)103(165)133-73-39-41-85(149)127-55-81(99(161)139-79(53-63-27-35-67(147)36-28-63)97(159)131-71(19-13-45-125-109(119)120)93(155)137-77(49-57(3)4)95(157)129-69(17-11-43-123-107(115)116)91(153)135-75(89(113)151)51-61-23-31-65(145)32-24-61)142-102(164)84-22-16-48-144(84)106(168)74(134-104(166)88(112)60(8)10-2)40-42-86(150)128-56-82(141-101(163)83-21-15-47-143(83)105(73)167)100(162)140-80(54-64-29-37-68(148)38-30-64)98(160)132-72(20-14-46-126-110(121)122)94(156)138-78(50-58(5)6)96(158)130-70(18-12-44-124-108(117)118)92(154)136-76(90(114)152)52-62-25-33-66(146)34-26-62/h23-38,57-60,69-84,87-88,145-148H,9-22,39-56,111-112H2,1-8H3,(H2,113,151)(H2,114,152)(H,127,149)(H,128,150)(H,129,157)(H,130,158)(H,131,159)(H,132,160)(H,133,165)(H,134,166)(H,135,153)(H,136,154)(H,137,155)(H,138,156)(H,139,161)(H,140,162)(H,141,163)(H,142,164)(H4,115,116,123)(H4,117,118,124)(H4,119,120,125)(H4,121,122,126)/t59-,60-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,87-,88-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Displacement of (sCy5)-[Lys2 Arg4]-BVD15 from GFP-tagged Y1R in human HEK293T cells assessed as inhibitory constant incubated for 5 mins followed by ...				J Med Chem 63: 5274-5286 (2020) Article DOI: 10.1021/acs.jmedchem.0c00027 BindingDB Entry DOI: 10.7270/Q2RB782R
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM50546247 (AR-11324 FREE BASE | AR-13324 | Netarsudil | US114...) Show SMILES Cc1ccc(C(=O)OCc2ccc(cc2)[C@@H](CN)C(=O)Nc2ccc3cnccc3c2)c(C)c1 |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid UniChem		1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Rho-associated protein kinase 1 (Homo sapiens (Human))	BDBM50546247 (AR-11324 FREE BASE | AR-13324 | Netarsudil | US114...) Show SMILES Cc1ccc(C(=O)OCc2ccc(cc2)[C@@H](CN)C(=O)Nc2ccc3cnccc3c2)c(C)c1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid UniChem		1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Polycomb protein EED (Homo sapiens (Human))	BDBM50235632 (CHEMBL4077363) Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1cn(C)c2c(cccc12)C(=O)N1CC(F)C1 |r| Show InChI InChI=1S/C27H32F2N4O/c1-17-7-5-10-24(29)21(17)14-32-15-23(25(16-32)30(2)3)22-13-31(4)26-19(22)8-6-9-20(26)27(34)33-11-18(28)12-33/h5-10,13,18,23,25H,11-12,14-16H2,1-4H3/t23-,25+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor				Bioorg Med Chem Lett 27: 1576-1583 (2017) Article DOI: 10.1016/j.bmcl.2017.02.030 BindingDB Entry DOI: 10.7270/Q22F7QQG
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196903 (US9212192, 66) Show SMILES CCOC(=O)c1cn2c(Cc3c(Cl)cccc3Cl)nc(Nc3ccc(cc3OC)N3CCNCC3)c(C(N)=O)c2n1 Show InChI InChI=1S/C28H29Cl2N7O4/c1-3-41-28(39)21-15-37-23(14-17-18(29)5-4-6-19(17)30)35-26(24(25(31)38)27(37)34-21)33-20-8-7-16(13-22(20)40-2)36-11-9-32-10-12-36/h4-8,13,15,32-33H,3,9-12,14H2,1-2H3,(H2,31,38)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196897 (US9212192, 60) Show SMILES NC(=O)c1c(Nc2ccc(cc2Cl)C2CCNCC2)nc(Cc2ccccc2Cl)n2cnnc12 Show InChI InChI=1S/C24H23Cl2N7O/c25-17-4-2-1-3-16(17)12-20-31-23(21(22(27)34)24-32-29-13-33(20)24)30-19-6-5-15(11-18(19)26)14-7-9-28-10-8-14/h1-6,11,13-14,28,30H,7-10,12H2,(H2,27,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196888 (US9212192, 51) Show SMILES Cc1cc(Nc2nc(Cc3c(Cl)cccc3Cl)c3nc[nH]c3c2C(N)=O)c(F)cc1N1CCNCC1 Show InChI InChI=1S/C25H24Cl2FN7O/c1-13-9-18(17(28)11-20(13)35-7-5-30-6-8-35)33-25-21(24(29)36)23-22(31-12-32-23)19(34-25)10-14-15(26)3-2-4-16(14)27/h2-4,9,11-12,30H,5-8,10H2,1H3,(H2,29,36)(H,31,32)(H,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196887 (US9212192, 50) Show SMILES NC(=O)c1c(Nc2ccc(cc2Br)N2CCNCC2)nc(Cc2c(Cl)cccc2Cl)n2cnnc12 Show InChI InChI=1S/C23H21BrCl2N8O/c24-15-10-13(33-8-6-28-7-9-33)4-5-18(15)30-22-20(21(27)35)23-32-29-12-34(23)19(31-22)11-14-16(25)2-1-3-17(14)26/h1-5,10,12,28,30H,6-9,11H2,(H2,27,35)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196886 (US9212192, 49) Show SMILES COc1cc(CN2CCCC2)ccc1Nc1nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c2c1C(N)=O Show InChI InChI=1S/C26H26Cl2N6O2/c1-36-21-11-15(13-34-9-2-3-10-34)7-8-19(21)32-26-22(25(29)35)24-23(30-14-31-24)20(33-26)12-16-17(27)5-4-6-18(16)28/h4-8,11,14H,2-3,9-10,12-13H2,1H3,(H2,29,35)(H,30,31)(H,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196885 (US9212192, 48) Show SMILES Cc1c(C)c(ccc1Nc1nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c2c1C(N)=O)N1CCNCC1 Show InChI InChI=1S/C26H27Cl2N7O/c1-14-15(2)21(35-10-8-30-9-11-35)7-6-19(14)33-26-22(25(29)36)24-23(31-13-32-24)20(34-26)12-16-17(27)4-3-5-18(16)28/h3-7,13,30H,8-12H2,1-2H3,(H2,29,36)(H,31,32)(H,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
Polycomb protein EED (Homo sapiens (Human))	BDBM223986 ((3R,4S)-1-[(1S)-7-fluoroindan-1-yl]-N,N-dimethyl-4...) Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1cn(C)c2ccccc12)[C@H]1CCc2cccc(F)c12 |r| Show InChI InChI=1S/C24H28FN3/c1-26(2)23-15-28(22-12-11-16-7-6-9-20(25)24(16)22)14-19(23)18-13-27(3)21-10-5-4-8-17(18)21/h4-10,13,19,22-23H,11-12,14-15H2,1-3H3/t19-,22+,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	1	-51.4	n/a	n/a	n/a	n/a	n/a	7.5	25
AbbVie Inc.					Assay Description For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...				Nat Chem Biol 13: 389-395 (2017) Article DOI: 10.1038/nchembio.2306 BindingDB Entry DOI: 10.7270/Q2NG4PGD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 8 (Homo sapiens (Human))	BDBM15956 (Aminopyridine-Based Inhibitor 18b | N-(4-Amino-5-c...) Show SMILES COc1cc(c(OC)cc1CC(=O)Nc1cc(N)c(C#N)c(OC(C)C)n1)S(C)(=O)=O Show InChI InChI=1S/C20H24N4O6S/c1-11(2)30-20-13(10-21)14(22)8-18(24-20)23-19(25)7-12-6-16(29-4)17(31(5,26)27)9-15(12)28-3/h6,8-9,11H,7H2,1-5H3,(H3,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories					Assay Description Ser/Thr-kinase selectivity assays were performed using a radioactive FlashPlate-based assay platform. Substrate incorporated radioactivity was counte...				J Med Chem 49: 3563-80 (2006) Article DOI: 10.1021/jm060199b BindingDB Entry DOI: 10.7270/Q2P26WDX
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196849 (US9212192, 12) Show SMILES COc1cc(ccc1Nc1nc(Cc2c(Cl)cccc2Cl)n2ccnc2c1C(N)=O)C(=O)NCCN(C)C Show InChI InChI=1S/C26H27Cl2N7O3/c1-34(2)11-9-31-26(37)15-7-8-19(20(13-15)38-3)32-24-22(23(29)36)25-30-10-12-35(25)21(33-24)14-16-17(27)5-4-6-18(16)28/h4-8,10,12-13,32H,9,11,14H2,1-3H3,(H2,29,36)(H,31,37)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196852 (US9212192, 15) Show SMILES NC(=O)c1c(Nc2cc(F)c(cc2F)N2CCNCC2)nc(Cc2c(Cl)cccc2Cl)n2cnnc12 Show InChI InChI=1S/C23H20Cl2F2N8O/c24-13-2-1-3-14(25)12(13)8-19-32-22(20(21(28)36)23-33-30-11-35(19)23)31-17-9-16(27)18(10-15(17)26)34-6-4-29-5-7-34/h1-3,9-11,29,31H,4-8H2,(H2,28,36)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196854 (US9212192, 17) Show SMILES Cc1cc(Nc2nc(Cc3c(Cl)cccc3Cl)n3cnnc3c2C(N)=O)ccc1N1CCNCC1 Show InChI InChI=1S/C24H24Cl2N8O/c1-14-11-15(5-6-19(14)33-9-7-28-8-10-33)30-23-21(22(27)35)24-32-29-13-34(24)20(31-23)12-16-17(25)3-2-4-18(16)26/h2-6,11,13,28,30H,7-10,12H2,1H3,(H2,27,35)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196855 (US9212192, 18) Show SMILES NC(=O)c1c(Nc2ccc(N3CCNCC3)c(Cl)c2)nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c12 Show InChI InChI=1S/C24H22Cl3N7O/c25-15-2-1-3-16(26)14(15)11-18-21-22(31-12-30-21)20(23(28)35)24(33-18)32-13-4-5-19(17(27)10-13)34-8-6-29-7-9-34/h1-5,10,12,29H,6-9,11H2,(H2,28,35)(H,30,31)(H,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196857 (US9212192, 20) Show SMILES NC(=O)c1c(Nc2cc(F)c(cc2F)N2CCNCC2)nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c12 Show InChI InChI=1S/C24H21Cl2F2N7O/c25-13-2-1-3-14(26)12(13)8-18-21-22(32-11-31-21)20(23(29)36)24(34-18)33-17-9-16(28)19(10-15(17)27)35-6-4-30-5-7-35/h1-3,9-11,30H,4-8H2,(H2,29,36)(H,31,32)(H,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196862 (US9212192, 25) Show SMILES NC(=O)c1c(Nc2cc(Cl)c(N3CCNCC3)c(Cl)c2)nc(Cc2c(Cl)cccc2Cl)n2cnnc12 Show InChI InChI=1S/C23H20Cl4N8O/c24-14-2-1-3-15(25)13(14)10-18-32-22(19(21(28)36)23-33-30-11-35(18)23)31-12-8-16(26)20(17(27)9-12)34-6-4-29-5-7-34/h1-3,8-9,11,29,31H,4-7,10H2,(H2,28,36)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196863 (US9212192, 26) Show SMILES Cc1cc(ccc1Nc1nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c2c1C(N)=O)N1CCNCC1 Show InChI InChI=1S/C25H25Cl2N7O/c1-14-11-15(34-9-7-29-8-10-34)5-6-19(14)32-25-21(24(28)35)23-22(30-13-31-23)20(33-25)12-16-17(26)3-2-4-18(16)27/h2-6,11,13,29H,7-10,12H2,1H3,(H2,28,35)(H,30,31)(H,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196864 (US9212192, 27) Show SMILES NC(=O)c1c(Nc2ccc(N3CCNCC3)c(Cl)c2)nc(Cc2c(Cl)cccc2Cl)n2cnnc12 Show InChI InChI=1S/C23H21Cl3N8O/c24-15-2-1-3-16(25)14(15)11-19-31-22(20(21(27)35)23-32-29-12-34(19)23)30-13-4-5-18(17(26)10-13)33-8-6-28-7-9-33/h1-5,10,12,28,30H,6-9,11H2,(H2,27,35)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196865 (US9212192, 28) Show SMILES NC(=O)c1c(Nc2ccc(cc2F)N2CCNCC2)nc(Cc2c(Cl)cccc2Cl)n2cnnc12 Show InChI InChI=1S/C23H21Cl2FN8O/c24-15-2-1-3-16(25)14(15)11-19-31-22(20(21(27)35)23-32-29-12-34(19)23)30-18-5-4-13(10-17(18)26)33-8-6-28-7-9-33/h1-5,10,12,28,30H,6-9,11H2,(H2,27,35)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196866 (US9212192, 29) Show SMILES Cc1cc(Nc2nc(Cc3c(Cl)cccc3Cl)c3nc[nH]c3c2C(N)=O)ccc1N1CCNCC1 Show InChI InChI=1S/C25H25Cl2N7O/c1-14-11-15(5-6-20(14)34-9-7-29-8-10-34)32-25-21(24(28)35)23-22(30-13-31-23)19(33-25)12-16-17(26)3-2-4-18(16)27/h2-6,11,13,29H,7-10,12H2,1H3,(H2,28,35)(H,30,31)(H,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196868 (US9212192, 31) Show SMILES COc1cc(ccc1Nc1nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c2c1C(N)=O)C(=O)NCCN(C)C Show InChI InChI=1S/C26H27Cl2N7O3/c1-35(2)10-9-30-26(37)14-7-8-18(20(11-14)38-3)33-25-21(24(29)36)23-22(31-13-32-23)19(34-25)12-15-16(27)5-4-6-17(15)28/h4-8,11,13H,9-10,12H2,1-3H3,(H2,29,36)(H,30,37)(H,31,32)(H,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196869 (US9212192, 32) Show SMILES COc1cc(ccc1Nc1nc(Cc2c(Cl)cccc2Cl)n2ccnc2c1C(N)=O)C(=O)NCCN1CCCC1 Show InChI InChI=1S/C28H29Cl2N7O3/c1-40-22-15-17(28(39)33-9-13-36-11-2-3-12-36)7-8-21(22)34-26-24(25(31)38)27-32-10-14-37(27)23(35-26)16-18-19(29)5-4-6-20(18)30/h4-8,10,14-15,34H,2-3,9,11-13,16H2,1H3,(H2,31,38)(H,33,39)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196870 (US9212192, 33) Show SMILES COc1cc(ccc1Nc1nc(Cc2c(Cl)cccc2Cl)n2ccnc2c1C(N)=O)C(=O)NCCN1CCCCC1 Show InChI InChI=1S/C29H31Cl2N7O3/c1-41-23-16-18(29(40)34-10-14-37-12-3-2-4-13-37)8-9-22(23)35-27-25(26(32)39)28-33-11-15-38(28)24(36-27)17-19-20(30)6-5-7-21(19)31/h5-9,11,15-16,35H,2-4,10,12-14,17H2,1H3,(H2,32,39)(H,34,40)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196873 (US9212192, 36) Show SMILES COc1cc(ccc1Nc1nc(Cc2c(Cl)cccc2Cl)n2ccnc2c1C(N)=O)C(=O)N1CCNCC1 Show InChI InChI=1S/C26H25Cl2N7O3/c1-38-20-13-15(26(37)34-10-7-30-8-11-34)5-6-19(20)32-24-22(23(29)36)25-31-9-12-35(25)21(33-24)14-16-17(27)3-2-4-18(16)28/h2-6,9,12-13,30,32H,7-8,10-11,14H2,1H3,(H2,29,36)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM196875 (US9212192, 38) Show SMILES NC(=O)c1c(Nc2ccc(cc2F)N2CCNCC2)nc(Cc2c(Cl)cccc2Cl)c2nc[nH]c12 Show InChI InChI=1S/C24H22Cl2FN7O/c25-15-2-1-3-16(26)14(15)11-19-21-22(31-12-30-21)20(23(28)35)24(33-19)32-18-5-4-13(10-17(18)27)34-8-6-29-7-9-34/h1-5,10,12,29H,6-9,11H2,(H2,28,35)(H,30,31)(H,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	7.4	25
AbbVie Inc. US Patent					Assay Description ALK kinase assays were conducted with the indicated final concentrations unless otherwise specified. In 384 well black plates (Axygen), 8 ul of compo...				US Patent US9212192 (2015) BindingDB Entry DOI: 10.7270/Q2D79971
					More data for this Ligand-Target Pair

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