Compile Data Set for Download or QSAR

Found 1214 hits with Last Name = 'gupta' and Initial = 'p'   

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
D(2) dopamine receptor (Homo sapiens (Human))	BDBM21397 (8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...) Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1 Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.0890	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Broad Institute of MIT and Harvard Curated by ChEMBL					Assay Description Displacement of [3H]Spiperone from human recombinant dopamine D2S receptor expressed in CHO cells after 2 hrs				Bioorg Med Chem Lett 23: 1834-8 (2013) Article DOI: 10.1016/j.bmcl.2013.01.025 BindingDB Entry DOI: 10.7270/Q2P55PWC
					More data for this Ligand-Target Pair
Neuropeptide Y receptor type 2 (Homo sapiens (Human))	BDBM50435127 (CHEMBL2392022) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r,wU:130.133,116.125,100.108,84.95,60.71,49.51,30.39,8.17,2.2,138.142,139.145,156.160,176.180,wD:125.129,108.116,95.99,72.84,54.58,41.47,20.28,4.4,145.149,167.171,187.191,(61.16,-21.04,;61.16,-19.5,;62.5,-18.73,;63.84,-19.5,;62.5,-17.19,;61.16,-16.42,;59.83,-17.19,;59.83,-18.73,;58.5,-16.42,;58.5,-14.88,;59.83,-14.11,;61.16,-14.88,;62.5,-14.11,;62.5,-12.57,;63.83,-11.8,;61.16,-11.8,;59.83,-12.57,;57.16,-17.19,;55.83,-16.42,;55.83,-14.88,;54.5,-17.19,;54.5,-18.73,;55.83,-19.5,;57.24,-18.87,;58.27,-20.01,;57.5,-21.34,;55.99,-21.02,;53.17,-16.42,;51.83,-17.19,;51.83,-18.73,;50.5,-16.42,;50.5,-14.88,;51.83,-14.11,;51.83,-12.57,;53.17,-11.8,;53.17,-10.26,;51.83,-9.49,;54.5,-9.49,;49.16,-17.19,;47.83,-16.42,;47.83,-14.88,;46.5,-17.19,;46.49,-18.73,;47.62,-19.78,;47.26,-21.28,;49.09,-19.34,;45.17,-16.42,;43.83,-17.19,;43.83,-18.73,;42.49,-16.42,;42.49,-14.88,;41.16,-17.19,;39.83,-16.42,;39.83,-14.88,;38.49,-17.19,;38.49,-18.73,;39.83,-19.5,;37.16,-16.42,;35.83,-17.19,;35.83,-18.73,;34.49,-16.42,;34.49,-14.88,;35.83,-14.11,;37.16,-14.88,;38.49,-14.11,;38.49,-12.57,;39.83,-11.8,;37.16,-11.8,;35.83,-12.57,;33.16,-17.19,;31.83,-16.42,;31.83,-14.88,;30.49,-17.19,;30.49,-18.73,;31.83,-19.5,;33.15,-18.73,;34.49,-19.5,;34.49,-21.03,;35.83,-21.8,;33.15,-21.8,;31.83,-21.03,;29.15,-16.42,;27.83,-17.19,;27.83,-18.73,;26.49,-16.42,;26.49,-14.88,;27.83,-14.11,;27.83,-12.57,;29.15,-11.8,;29.15,-10.26,;27.83,-9.49,;30.49,-9.49,;25.16,-17.19,;23.83,-16.42,;23.83,-14.88,;22.49,-17.19,;22.49,-18.73,;21.15,-16.42,;19.82,-17.19,;19.82,-18.73,;18.49,-16.42,;18.49,-14.88,;19.73,-13.96,;19.56,-12.43,;21.14,-14.58,;17.16,-17.19,;15.82,-16.42,;15.82,-14.88,;14.49,-17.19,;14.49,-18.73,;15.82,-19.5,;17.16,-18.73,;15.82,-21.04,;13.15,-16.42,;11.82,-17.19,;11.82,-18.73,;10.49,-16.42,;10.49,-14.88,;11.82,-14.11,;11.82,-12.57,;10.49,-11.8,;13.15,-11.8,;9.16,-17.19,;7.82,-16.42,;7.82,-14.88,;6.48,-17.19,;6.48,-18.73,;5.15,-16.42,;3.81,-17.19,;3.81,-18.73,;2.44,-16.49,;2.43,-14.94,;.78,-14.69,;.03,-16.2,;1.22,-17.37,;63.84,-16.42,;63.84,-14.88,;65.17,-17.19,;66.5,-16.42,;66.5,-14.88,;65.17,-14.11,;67.84,-14.11,;67.84,-17.19,;67.84,-18.73,;69.17,-16.42,;70.5,-17.19,;70.5,-18.73,;71.84,-19.5,;71.84,-21.04,;73.17,-21.81,;73.17,-23.35,;71.84,-24.12,;74.5,-24.12,;71.84,-16.42,;71.84,-14.88,;73.17,-17.19,;74.5,-16.42,;74.5,-14.88,;75.84,-14.11,;75.84,-12.57,;77.17,-11.8,;77.17,-10.26,;75.84,-9.49,;78.5,-9.49,;75.84,-17.19,;75.84,-18.73,;77.17,-16.42,;78.5,-17.19,;78.5,-18.73,;79.84,-19.5,;79.84,-21.04,;78.5,-21.81,;81.17,-21.81,;79.84,-16.42,;79.84,-14.88,;81.17,-17.19,;82.5,-16.42,;82.5,-14.88,;83.84,-14.11,;83.84,-12.57,;85.18,-11.8,;85.18,-10.26,;83.84,-9.49,;86.51,-9.49,;83.84,-17.19,;83.84,-18.73,;85.18,-16.42,;86.51,-17.19,;86.51,-18.73,;87.84,-19.5,;89.17,-18.73,;90.5,-19.5,;90.5,-21.03,;91.84,-21.8,;89.17,-21.8,;87.84,-21.03,;87.84,-16.42,;89.17,-17.19,;87.84,-14.88,)| Show InChI InChI=1S/C125H193N41O33/c1-11-63(6)97(119(198)166-98(67(10)168)120(199)155-82(23-17-49-144-125(136)137)105(184)151-79(20-14-46-141-122(130)131)104(183)154-83(40-42-94(126)173)109(188)152-80(21-15-47-142-123(132)133)106(185)156-85(99(127)178)52-68-24-32-73(169)33-25-68)165-117(196)90(55-71-30-38-76(172)39-31-71)161-115(194)91(56-72-58-138-60-145-72)162-108(187)81(22-16-48-143-124(134)135)153-112(191)87(51-62(4)5)157-102(181)66(9)148-118(197)93(59-167)164-114(193)89(54-70-28-36-75(171)37-29-70)160-113(192)88(53-69-26-34-74(170)35-27-69)159-107(186)78(19-13-45-140-121(128)129)149-100(179)65(8)147-111(190)86(50-61(2)3)158-116(195)92(57-96(176)177)163-110(189)84(41-43-95(174)175)150-101(180)64(7)146-103(182)77-18-12-44-139-77/h24-39,58,60-67,77-93,97-98,139,167-172H,11-23,40-57,59H2,1-10H3,(H2,126,173)(H2,127,178)(H,138,145)(H,146,182)(H,147,190)(H,148,197)(H,149,179)(H,150,180)(H,151,184)(H,152,188)(H,153,191)(H,154,183)(H,155,199)(H,156,185)(H,157,181)(H,158,195)(H,159,186)(H,160,192)(H,161,194)(H,162,187)(H,163,189)(H,164,193)(H,165,196)(H,166,198)(H,174,175)(H,176,177)(H4,128,129,140)(H4,130,131,141)(H4,132,133,142)(H4,134,135,143)(H4,136,137,144)/t63-,64-,65-,66-,67+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,97-,98-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Broad Institute of MIT and Harvard Curated by ChEMBL					Assay Description Displacement of [125I]Peptide YY from neuropeptide Y receptor type 2 in human KAN-TS cells after 2 hrs				Bioorg Med Chem Lett 23: 1834-8 (2013) Article DOI: 10.1016/j.bmcl.2013.01.025 BindingDB Entry DOI: 10.7270/Q2P55PWC
					More data for this Ligand-Target Pair
Platelet-activating factor receptor (Homo sapiens (Human))	BDBM85035 (CAS_65154-06-5 | PAF | bloodplatelet-activatingfac...) Show SMILES CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O |r| Show InChI InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Broad Institute of MIT and Harvard Curated by ChEMBL					Assay Description Displacement of [3H]PAF from platelet activating factor receptor in human platelets after 3 hrs				Bioorg Med Chem Lett 23: 1834-8 (2013) Article DOI: 10.1016/j.bmcl.2013.01.025 BindingDB Entry DOI: 10.7270/Q2P55PWC
					More data for this Ligand-Target Pair
Neuropeptide Y receptor type 1 (Homo sapiens (Human))	BDBM50015490 (CHEMBL438945 | H-YPSKPDNPGEDAPAEDMARYYSALRHYINLITR...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O Show InChI InChI=1S/C189H285N55O57S/c1-15-93(7)148(179(295)234-128(81-140(193)254)168(284)226-123(74-92(5)6)171(287)239-149(94(8)16-2)180(296)240-150(99(13)247)181(297)222-115(31-22-67-208-189(202)203)156(272)220-117(56-59-139(192)253)161(277)218-113(29-20-65-206-187(198)199)157(273)224-121(151(195)267)76-101-38-48-107(249)49-39-101)238-172(288)126(79-104-44-54-110(252)55-45-104)229-167(283)127(80-105-86-204-90-210-105)230-159(275)114(30-21-66-207-188(200)201)219-164(280)122(73-91(3)4)225-154(270)96(10)212-173(289)133(88-245)236-166(282)125(78-103-42-52-109(251)53-43-103)228-165(281)124(77-102-40-50-108(250)51-41-102)227-158(274)112(28-19-64-205-186(196)197)216-152(268)95(9)211-155(271)119(62-72-302-14)221-169(285)130(84-146(263)264)232-162(278)118(58-61-144(259)260)217-153(269)97(11)213-176(292)136-33-24-68-241(136)182(298)98(12)214-163(279)129(83-145(261)262)231-160(276)116(57-60-143(257)258)215-142(256)87-209-175(291)135-32-23-70-243(135)185(301)132(82-141(194)255)235-170(286)131(85-147(265)266)233-177(293)138-35-26-71-244(138)184(300)120(27-17-18-63-190)223-174(290)134(89-246)237-178(294)137-34-25-69-242(137)183(299)111(191)75-100-36-46-106(248)47-37-100/h36-55,86,90-99,111-138,148-150,245-252H,15-35,56-85,87-89,190-191H2,1-14H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,267)(H,204,210)(H,209,291)(H,211,271)(H,212,289)(H,213,292)(H,214,279)(H,215,256)(H,216,268)(H,217,269)(H,218,277)(H,219,280)(H,220,272)(H,221,285)(H,222,297)(H,223,290)(H,224,273)(H,225,270)(H,226,284)(H,227,274)(H,228,281)(H,229,283)(H,230,275)(H,231,276)(H,232,278)(H,233,293)(H,234,295)(H,235,286)(H,236,282)(H,237,294)(H,238,288)(H,239,287)(H,240,296)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t93-,94-,95-,96-,97-,98-,99+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,148-,149-,150-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Broad Institute of MIT and Harvard Curated by ChEMBL					Assay Description Displacement of [125I]Peptide YY from neuropeptide Y receptor type 1 in human SK-N-MC cells after 60 mins				Bioorg Med Chem Lett 23: 1834-8 (2013) Article DOI: 10.1016/j.bmcl.2013.01.025 BindingDB Entry DOI: 10.7270/Q2P55PWC
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50156454 (CHEMBL264100 | des-Arg10-Kallidin) Show SMILES NCCCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C50H73N13O11/c51-22-8-7-17-33(52)42(66)58-34(18-9-23-55-50(53)54)46(70)63-26-12-21-40(63)48(72)62-25-10-19-38(62)44(68)56-29-41(65)57-35(27-31-13-3-1-4-14-31)43(67)60-37(30-64)47(71)61-24-11-20-39(61)45(69)59-36(49(73)74)28-32-15-5-2-6-16-32/h1-6,13-16,33-40,64H,7-12,17-30,51-52H2,(H,56,68)(H,57,65)(H,58,66)(H,59,69)(H,60,67)(H,73,74)(H4,53,54,55)/t33-,34-,35-,36-,37-,38-,39-,40-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Broad Institute of MIT and Harvard Curated by ChEMBL					Assay Description Displacement of [3H](Des-Arg10)-Kallidin from bradykinin B1 receptor in human IMR90 cells after 60 mins				Bioorg Med Chem Lett 23: 1834-8 (2013) Article DOI: 10.1016/j.bmcl.2013.01.025 BindingDB Entry DOI: 10.7270/Q2P55PWC
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50049949 ((BK) H-Arg-Pro-Pro-Gly-Phe-Ser-Pro-Phe-Arg-OH | (b...) Show SMILES [#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O |r| Show InChI InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Broad Institute of MIT and Harvard Curated by ChEMBL					Assay Description Displacement of [3H]Bradykinin from human recombinant bradykinin B2 receptor expressed in CHEM1 cells after 60 mins				Bioorg Med Chem Lett 23: 1834-8 (2013) Article DOI: 10.1016/j.bmcl.2013.01.025 BindingDB Entry DOI: 10.7270/Q2P55PWC
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM22567 (3H]pyrilamine | CHEMBL511 | Dorantamin | Mepyramin...) Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Broad Institute of MIT and Harvard Curated by ChEMBL					Assay Description Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells after 3 hrs				Bioorg Med Chem Lett 23: 1834-8 (2013) Article DOI: 10.1016/j.bmcl.2013.01.025 BindingDB Entry DOI: 10.7270/Q2P55PWC
					More data for this Ligand-Target Pair
Glucocorticoid receptor (Homo sapiens (Human))	BDBM18207 ((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...) Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24| Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Broad Institute of MIT and Harvard Curated by ChEMBL					Assay Description Displacement of [3H]Dexamethasone from glucocorticoid receptor in human HeLaS3 cells after 2 hrs				Bioorg Med Chem Lett 23: 1834-8 (2013) Article DOI: 10.1016/j.bmcl.2013.01.025 BindingDB Entry DOI: 10.7270/Q2P55PWC
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM82561 (CAS_40796-97-2 | TROPANYL 3,5-DICHLOROBENZOATE | T...) Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1cc(Cl)cc(Cl)c1 |r| Show InChI InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Broad Institute of MIT and Harvard Curated by ChEMBL					Assay Description Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HEK293 cells after 60 mins				Bioorg Med Chem Lett 23: 1834-8 (2013) Article DOI: 10.1016/j.bmcl.2013.01.025 BindingDB Entry DOI: 10.7270/Q2P55PWC
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50435126 (CHEMBL2392023) Show SMILES Ic1ccccc1N[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1 |r,wU:15.18,8.8,TLB:16:15:11.10:13.14,THB:7:8:11.10:13.14,(27.46,-20.24,;26.34,-19.18,;26.7,-17.68,;25.59,-16.62,;24.1,-17.05,;23.75,-18.55,;24.86,-19.62,;24.5,-21.16,;23.07,-21.75,;21.58,-21.35,;20.1,-21.75,;19.33,-23.08,;20.81,-22.69,;20.81,-21.14,;21.58,-19.81,;22.3,-23.08,;22.89,-24.51,;24.42,-24.71,;25.01,-26.13,;26.53,-26.33,;27.47,-25.11,;26.87,-23.69,;25.35,-23.49,;21.95,-25.73,;20.43,-25.52,;19.49,-26.74,;20.08,-28.17,;21.61,-28.37,;22.54,-27.15,)| Show InChI InChI=1S/C26H27IN2/c27-22-13-7-8-14-23(22)28-25-21-15-17-29(18-16-21)26(25)24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,21,24-26,28H,15-18H2/t25-,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Broad Institute of MIT and Harvard Curated by ChEMBL					Assay Description Displacement of [3H]Substance P from human recombinant substance P receptor expressed in CHO cells after 90 mins				Bioorg Med Chem Lett 23: 1834-8 (2013) Article DOI: 10.1016/j.bmcl.2013.01.025 BindingDB Entry DOI: 10.7270/Q2P55PWC
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid type B receptor subunit 1 (Homo sapiens (Human))	BDBM50435128 (CHEMBL2391908) Show SMILES C[C@H](NCC(=O)CP(O)(O)CC1CCCCC1)c1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,21,23-25H,2-6,10-12H2,1H3/t13-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Broad Institute of MIT and Harvard Curated by ChEMBL					Assay Description Displacement of [3H]CGP54626 from human recombinant GABAB1A receptor expressed in CHO cells after 3 hrs				Bioorg Med Chem Lett 23: 1834-8 (2013) Article DOI: 10.1016/j.bmcl.2013.01.025 BindingDB Entry DOI: 10.7270/Q2P55PWC
					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	BDBM8885 ((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18| Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Broad Institute of MIT and Harvard Curated by ChEMBL					Assay Description Displacement of [3H]Mibolerone from rat recombinant androgen receptor expressed in Escherichia coli after 4 hrs				Bioorg Med Chem Lett 23: 1834-8 (2013) Article DOI: 10.1016/j.bmcl.2013.01.025 BindingDB Entry DOI: 10.7270/Q2P55PWC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein [1424-1463]/[1502-1685] (West Nile virus (WNV))	BDBM24732 ((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r| Show InChI InChI=1S/C32H48N8O4/c33-18-6-4-12-27(39-29(42)21-23-14-16-25(17-15-23)24-9-2-1-3-10-24)31(44)40-28(13-5-7-19-34)30(43)38-26(22-41)11-8-20-37-32(35)36/h1-3,9-10,14-17,22,26-28H,4-8,11-13,18-21,33-34H2,(H,38,43)(H,39,42)(H,40,44)(H4,35,36,37)/t26-,27-,28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6	-48.8	32	n/a	n/a	n/a	n/a	9.5	37
University of Queensland					Assay Description Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...				J Med Chem 51: 5714-21 (2008) Article DOI: 10.1021/jm800503y BindingDB Entry DOI: 10.7270/Q27P8WPF
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	8.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Broad Institute of MIT and Harvard Curated by ChEMBL					Assay Description Displacement of [3H]Haloperidol from sigma 1 receptor in human jurkat cells after 4 hrs				Bioorg Med Chem Lett 23: 1834-8 (2013) Article DOI: 10.1016/j.bmcl.2013.01.025 BindingDB Entry DOI: 10.7270/Q2P55PWC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein [1424-1463]/[1502-1685] (West Nile virus (WNV))	BDBM24731 ((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r| Show InChI InChI=1S/C26H44N8O4/c27-14-6-4-12-21(33-23(36)17-19-9-2-1-3-10-19)25(38)34-22(13-5-7-15-28)24(37)32-20(18-35)11-8-16-31-26(29)30/h1-3,9-10,18,20-22H,4-8,11-17,27-28H2,(H,32,37)(H,33,36)(H,34,38)(H4,29,30,31)/t20-,21-,22-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	9	-47.8	51	n/a	n/a	n/a	n/a	9.5	37
University of Queensland					Assay Description Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...				J Med Chem 51: 5714-21 (2008) Article DOI: 10.1021/jm800503y BindingDB Entry DOI: 10.7270/Q27P8WPF
					More data for this Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685] (West Nile virus (WNV))	BDBM24734 ((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...) Show SMILES [#6]-[#8]-c1cccc(-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O)c1 |r| Show InChI InChI=1S/C27H46N8O5/c1-40-21-10-6-8-19(16-21)17-24(37)34-22(11-2-4-13-28)26(39)35-23(12-3-5-14-29)25(38)33-20(18-36)9-7-15-32-27(30)31/h6,8,10,16,18,20,22-23H,2-5,7,9,11-15,17,28-29H2,1H3,(H,33,38)(H,34,37)(H,35,39)(H4,30,31,32)/t20-,22-,23-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	11	-47.3	60	n/a	n/a	n/a	n/a	9.5	37
University of Queensland					Assay Description Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...				J Med Chem 51: 5714-21 (2008) Article DOI: 10.1021/jm800503y BindingDB Entry DOI: 10.7270/Q27P8WPF
					More data for this Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685] (West Nile virus (WNV))	BDBM24746 ((2S)-6-amino-N-[(1S)-4-amino-1-{[(2S)-5-carbamimid...) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r| Show InChI InChI=1S/C25H42N8O4/c26-13-5-4-11-20(32-22(35)16-18-8-2-1-3-9-18)24(37)33-21(12-6-14-27)23(36)31-19(17-34)10-7-15-30-25(28)29/h1-3,8-9,17,19-21H,4-7,10-16,26-27H2,(H,31,36)(H,32,35)(H,33,37)(H4,28,29,30)/t19-,20-,21-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	13	-46.8	73	n/a	n/a	n/a	n/a	9.5	37
University of Queensland					Assay Description Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...				J Med Chem 51: 5714-21 (2008) Article DOI: 10.1021/jm800503y BindingDB Entry DOI: 10.7270/Q27P8WPF
					More data for this Ligand-Target Pair
Histamine H2 receptor (Homo sapiens (Human))	BDBM22568 (1-cyano-3-{2-[({2-[(diaminomethylidene)amino]-1,3-...) Show SMILES [#6]-[#7]-[#6](-[#7]C#N)=[#7]-[#6]-[#6]-[#16]-[#6]-c1csc(\[#7]=[#6](\[#7])-[#7])n1 |w:6.6| Show InChI InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Broad Institute of MIT and Harvard Curated by ChEMBL					Assay Description Displacement of [125I]Aminopotentidine from human recombinant histamine H2 receptor expressed in CHOK1 cells after 2 hrs				Bioorg Med Chem Lett 23: 1834-8 (2013) Article DOI: 10.1016/j.bmcl.2013.01.025 BindingDB Entry DOI: 10.7270/Q2P55PWC
					More data for this Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685] (West Nile virus (WNV))	BDBM24739 ((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#8]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r| Show InChI InChI=1S/C26H44N8O5/c27-14-6-4-12-21(33-23(36)18-39-20-10-2-1-3-11-20)25(38)34-22(13-5-7-15-28)24(37)32-19(17-35)9-8-16-31-26(29)30/h1-3,10-11,17,19,21-22H,4-9,12-16,18,27-28H2,(H,32,37)(H,33,36)(H,34,38)(H4,29,30,31)/t19-,21-,22-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	19	-45.8	107	n/a	n/a	n/a	n/a	9.5	37
University of Queensland					Assay Description Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...				J Med Chem 51: 5714-21 (2008) Article DOI: 10.1021/jm800503y BindingDB Entry DOI: 10.7270/Q27P8WPF
					More data for this Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685] (West Nile virus (WNV))	BDBM24733 ((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...) Show SMILES [#6]-[#8]-c1ccc2cc(ccc2c1)-[#6@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r| Show InChI InChI=1S/C32H50N8O5/c1-21(22-11-12-24-19-26(45-2)14-13-23(24)18-22)29(42)39-28(10-4-6-16-34)31(44)40-27(9-3-5-15-33)30(43)38-25(20-41)8-7-17-37-32(35)36/h11-14,18-21,25,27-28H,3-10,15-17,33-34H2,1-2H3,(H,38,43)(H,39,42)(H,40,44)(H4,35,36,37)/t21-,25-,27-,28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	20	-45.7	112	n/a	n/a	n/a	n/a	9.5	37
University of Queensland					Assay Description Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...				J Med Chem 51: 5714-21 (2008) Article DOI: 10.1021/jm800503y BindingDB Entry DOI: 10.7270/Q27P8WPF
					More data for this Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685] (West Nile virus (WNV))	BDBM24735 ((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#7]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r| Show InChI InChI=1S/C26H45N9O4/c27-14-6-4-12-21(23(37)33-20(18-36)11-8-16-31-25(29)30)34-24(38)22(13-5-7-15-28)35-26(39)32-17-19-9-2-1-3-10-19/h1-3,9-10,18,20-22H,4-8,11-17,27-28H2,(H,33,37)(H,34,38)(H4,29,30,31)(H2,32,35,39)/t20-,21-,22-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	26	-45.0	146	n/a	n/a	n/a	n/a	9.5	37
University of Queensland					Assay Description Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...				J Med Chem 51: 5714-21 (2008) Article DOI: 10.1021/jm800503y BindingDB Entry DOI: 10.7270/Q27P8WPF
					More data for this Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685] (West Nile virus (WNV))	BDBM24741 ((2S)-6-amino-N-[(2S)-5-carbamimidamido-1-oxopentan...) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r| Show InChI InChI=1S/C26H44N10O4/c27-13-5-4-11-21(23(39)34-19(17-37)10-6-14-32-25(28)29)36-24(40)20(12-7-15-33-26(30)31)35-22(38)16-18-8-2-1-3-9-18/h1-3,8-9,17,19-21H,4-7,10-16,27H2,(H,34,39)(H,35,38)(H,36,40)(H4,28,29,32)(H4,30,31,33)/t19-,20-,21-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	28	-44.8	154	n/a	n/a	n/a	n/a	9.5	37
University of Queensland					Assay Description Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...				J Med Chem 51: 5714-21 (2008) Article DOI: 10.1021/jm800503y BindingDB Entry DOI: 10.7270/Q27P8WPF
					More data for this Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685] (West Nile virus (WNV))	BDBM24736 (Capped tripeptide aldehyde inhibitor, 24 | benzyl ...) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#8]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r| Show InChI InChI=1S/C26H44N8O5/c27-14-6-4-12-21(23(36)32-20(17-35)11-8-16-31-25(29)30)33-24(37)22(13-5-7-15-28)34-26(38)39-18-19-9-2-1-3-10-19/h1-3,9-10,17,20-22H,4-8,11-16,18,27-28H2,(H,32,36)(H,33,37)(H,34,38)(H4,29,30,31)/t20-,21-,22-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	40	-43.9	222	n/a	n/a	n/a	n/a	9.5	37
University of Queensland					Assay Description Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...				J Med Chem 51: 5714-21 (2008) Article DOI: 10.1021/jm800503y BindingDB Entry DOI: 10.7270/Q27P8WPF
					More data for this Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685] (West Nile virus (WNV))	BDBM24728 ((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-c1ccc2ccccc2c1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r| Show InChI InChI=1S/C29H44N8O4/c30-15-5-3-11-24(27(40)35-23(19-38)10-7-17-34-29(32)33)37-28(41)25(12-4-6-16-31)36-26(39)22-14-13-20-8-1-2-9-21(20)18-22/h1-2,8-9,13-14,18-19,23-25H,3-7,10-12,15-17,30-31H2,(H,35,40)(H,36,39)(H,37,41)(H4,32,33,34)/t23-,24-,25-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	41	-43.9	231	n/a	n/a	n/a	n/a	9.5	37
University of Queensland					Assay Description Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...				J Med Chem 51: 5714-21 (2008) Article DOI: 10.1021/jm800503y BindingDB Entry DOI: 10.7270/Q27P8WPF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein [1424-1463]/[1502-1685] (West Nile virus (WNV))	BDBM24744 ((2S)-N-[(1S)-5-amino-1-{[(2S)-5-carbamimidamido-1-...) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r| Show InChI InChI=1S/C27H46N10O4/c28-14-6-4-12-22(24(40)35-20(18-38)11-8-16-34-27(31)32)37-25(41)21(13-5-7-15-33-26(29)30)36-23(39)17-19-9-2-1-3-10-19/h1-3,9-10,18,20-22H,4-8,11-17,28H2,(H,35,40)(H,36,39)(H,37,41)(H4,29,30,33)(H4,31,32,34)/t20-,21-,22-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	44	-43.7	245	n/a	n/a	n/a	n/a	9.5	37
University of Queensland					Assay Description Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...				J Med Chem 51: 5714-21 (2008) Article DOI: 10.1021/jm800503y BindingDB Entry DOI: 10.7270/Q27P8WPF
					More data for this Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685] (West Nile virus (WNV))	BDBM24742 ((2S)-6-amino-2-[(2S)-5-amino-2-(1-phenylacetamido)...) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r| Show InChI InChI=1S/C25H42N8O4/c26-13-5-4-11-21(23(36)31-19(17-34)10-7-15-30-25(28)29)33-24(37)20(12-6-14-27)32-22(35)16-18-8-2-1-3-9-18/h1-3,8-9,17,19-21H,4-7,10-16,26-27H2,(H,31,36)(H,32,35)(H,33,37)(H4,28,29,30)/t19-,20-,21-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	46	-43.6	255	n/a	n/a	n/a	n/a	9.5	37
University of Queensland					Assay Description Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...				J Med Chem 51: 5714-21 (2008) Article DOI: 10.1021/jm800503y BindingDB Entry DOI: 10.7270/Q27P8WPF
					More data for this Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685] (West Nile virus (WNV))	BDBM24737 ((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r| Show InChI InChI=1S/C25H42N8O4/c26-14-6-4-12-20(23(36)31-19(17-34)11-8-16-30-25(28)29)33-24(37)21(13-5-7-15-27)32-22(35)18-9-2-1-3-10-18/h1-3,9-10,17,19-21H,4-8,11-16,26-27H2,(H,31,36)(H,32,35)(H,33,37)(H4,28,29,30)/t19-,20-,21-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	49	-43.4	271	n/a	n/a	n/a	n/a	9.5	37
University of Queensland					Assay Description Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...				J Med Chem 51: 5714-21 (2008) Article DOI: 10.1021/jm800503y BindingDB Entry DOI: 10.7270/Q27P8WPF
					More data for this Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685] (West Nile virus (WNV))	BDBM24748 ((2S)-2-[(2S)-6-amino-2-(1-phenylacetamido)hexanami...) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r| Show InChI InChI=1S/C27H46N10O4/c28-14-6-4-12-21(36-23(39)17-19-9-2-1-3-10-19)25(41)37-22(13-5-7-15-33-26(29)30)24(40)35-20(18-38)11-8-16-34-27(31)32/h1-3,9-10,18,20-22H,4-8,11-17,28H2,(H,35,40)(H,36,39)(H,37,41)(H4,29,30,33)(H4,31,32,34)/t20-,21-,22-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	53	-43.2	297	n/a	n/a	n/a	n/a	9.5	37
University of Queensland					Assay Description Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...				J Med Chem 51: 5714-21 (2008) Article DOI: 10.1021/jm800503y BindingDB Entry DOI: 10.7270/Q27P8WPF
					More data for this Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685] (West Nile virus (WNV))	BDBM24745 ((2S)-6-amino-N-[(1S)-4-carbamimidamido-1-{[(2S)-5-...) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r| Show InChI InChI=1S/C26H44N10O4/c27-13-5-4-11-20(35-22(38)16-18-8-2-1-3-9-18)24(40)36-21(12-7-15-33-26(30)31)23(39)34-19(17-37)10-6-14-32-25(28)29/h1-3,8-9,17,19-21H,4-7,10-16,27H2,(H,34,39)(H,35,38)(H,36,40)(H4,28,29,32)(H4,30,31,33)/t19-,20-,21-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	58	-43.0	325	n/a	n/a	n/a	n/a	9.5	37
University of Queensland					Assay Description Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...				J Med Chem 51: 5714-21 (2008) Article DOI: 10.1021/jm800503y BindingDB Entry DOI: 10.7270/Q27P8WPF
					More data for this Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685] (West Nile virus (WNV))	BDBM24738 ((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r| Show InChI InChI=1S/C27H46N8O4/c28-16-6-4-12-22(34-24(37)15-14-20-9-2-1-3-10-20)26(39)35-23(13-5-7-17-29)25(38)33-21(19-36)11-8-18-32-27(30)31/h1-3,9-10,19,21-23H,4-8,11-18,28-29H2,(H,33,38)(H,34,37)(H,35,39)(H4,30,31,32)/t21-,22-,23-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	81	-42.1	454	n/a	n/a	n/a	n/a	9.5	37
University of Queensland					Assay Description Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...				J Med Chem 51: 5714-21 (2008) Article DOI: 10.1021/jm800503y BindingDB Entry DOI: 10.7270/Q27P8WPF
					More data for this Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685] (West Nile virus (WNV))	BDBM24730 ((2S)-6-amino-2-[(2S)-6-amino-2-[(2E)-3-phenylprop-...) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]=[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r,w:9.8| Show InChI InChI=1S/C27H44N8O4/c28-16-6-4-12-22(34-24(37)15-14-20-9-2-1-3-10-20)26(39)35-23(13-5-7-17-29)25(38)33-21(19-36)11-8-18-32-27(30)31/h1-3,9-10,14-15,19,21-23H,4-8,11-13,16-18,28-29H2,(H,33,38)(H,34,37)(H,35,39)(H4,30,31,32)/t21-,22-,23-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	104	-41.5	580	n/a	n/a	n/a	n/a	9.5	37
University of Queensland					Assay Description Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...				J Med Chem 51: 5714-21 (2008) Article DOI: 10.1021/jm800503y BindingDB Entry DOI: 10.7270/Q27P8WPF
					More data for this Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685] (West Nile virus (WNV))	BDBM24743 ((2S)-6-amino-N-[(2S)-5-carbamimidamido-1-oxopentan...) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r| Show InChI InChI=1S/C26H43N9O5/c27-13-5-4-11-21(23(38)33-19(17-36)10-6-14-31-25(28)29)35-24(39)20(12-7-15-32-26(30)40)34-22(37)16-18-8-2-1-3-9-18/h1-3,8-9,17,19-21H,4-7,10-16,27H2,(H,33,38)(H,34,37)(H,35,39)(H4,28,29,31)(H3,30,32,40)/t19-,20-,21-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	111	-41.3	619	n/a	n/a	n/a	n/a	9.5	37
University of Queensland					Assay Description Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...				J Med Chem 51: 5714-21 (2008) Article DOI: 10.1021/jm800503y BindingDB Entry DOI: 10.7270/Q27P8WPF
					More data for this Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685] (West Nile virus (WNV))	BDBM24740 ((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-c1ccccc1-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r| Show InChI InChI=1S/C25H43N9O4/c26-13-5-3-11-20(23(37)32-17(16-35)8-7-15-31-25(29)30)34-24(38)21(12-4-6-14-27)33-22(36)18-9-1-2-10-19(18)28/h1-2,9-10,16-17,20-21H,3-8,11-15,26-28H2,(H,32,37)(H,33,36)(H,34,38)(H4,29,30,31)/t17-,20-,21-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	160	-40.3	891	n/a	n/a	n/a	n/a	9.5	37
University of Queensland					Assay Description Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...				J Med Chem 51: 5714-21 (2008) Article DOI: 10.1021/jm800503y BindingDB Entry DOI: 10.7270/Q27P8WPF
					More data for this Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685] (West Nile virus (WNV))	BDBM24747 ((2S)-6-amino-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-...) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r| Show InChI InChI=1S/C26H43N9O5/c27-13-5-4-11-20(34-22(37)16-18-8-2-1-3-9-18)24(39)35-21(12-7-15-32-26(30)40)23(38)33-19(17-36)10-6-14-31-25(28)29/h1-3,8-9,17,19-21H,4-7,10-16,27H2,(H,33,38)(H,34,37)(H,35,39)(H4,28,29,31)(H3,30,32,40)/t19-,20-,21-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	2.07E+3	-33.7	1.16E+4	n/a	n/a	n/a	n/a	9.5	37
University of Queensland					Assay Description Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...				J Med Chem 51: 5714-21 (2008) Article DOI: 10.1021/jm800503y BindingDB Entry DOI: 10.7270/Q27P8WPF
					More data for this Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685] (West Nile virus (WNV))	BDBM24749 ((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-1-(1H-indol-...) Show SMILES NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C=O |r| Show InChI InChI=1S/C31H42N6O4/c32-16-8-6-14-27(36-29(39)18-22-10-2-1-3-11-22)31(41)37-28(15-7-9-17-33)30(40)35-24(21-38)19-23-20-34-26-13-5-4-12-25(23)26/h1-5,10-13,20-21,24,27-28,34H,6-9,14-19,32-33H2,(H,35,40)(H,36,39)(H,37,41)/t24-,27-,28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.60E+3	-31.7	2.57E+4	n/a	n/a	n/a	n/a	9.5	37
University of Queensland					Assay Description Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...				J Med Chem 51: 5714-21 (2008) Article DOI: 10.1021/jm800503y BindingDB Entry DOI: 10.7270/Q27P8WPF
					More data for this Ligand-Target Pair
Probable maltase-glucoamylase 2 (Homo sapiens)	BDBM181062 ((E)-N'-(3,5-Dichloro-2-hydroxybenzylidene)-4-(...) Show SMILES Oc1c(Cl)cc(Cl)cc1\C=N\NC(=O)c1nc(cs1)-c1cc2ccccc2oc1=O Show InChI InChI=1S/C20H11Cl2N3O4S/c21-12-5-11(17(26)14(22)7-12)8-23-25-18(27)19-24-15(9-30-19)13-6-10-3-1-2-4-16(10)29-20(13)28/h1-9,26H,(H,25,27)/b23-8+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Babasaheb Bhimrao Ambedkar University (A Central University) Curated by ChEMBL					Assay Description Non-competitive inhibition of alpha-glucosidase (unknown origin) using p-nitro phenyl glucopyranoside as substrate preincubated for 10 mins followed ...				Eur J Med Chem 176: 343-377 (2019) Article DOI: 10.1016/j.ejmech.2019.04.025 BindingDB Entry DOI: 10.7270/Q2N87F09
					More data for this Ligand-Target Pair
Probable maltase-glucoamylase 2 (Homo sapiens)	BDBM50203367 (CHEMBL3891396) Show SMILES CCOc1ccccc1NC(=O)Cn1cc(Cn2c(nc(c2-c2ccccc2)-c2ccccc2)-c2cccc(Br)c2)nn1 Show InChI InChI=1S/C34H29BrN6O2/c1-2-43-30-19-10-9-18-29(30)36-31(42)23-40-21-28(38-39-40)22-41-33(25-14-7-4-8-15-25)32(24-12-5-3-6-13-24)37-34(41)26-16-11-17-27(35)20-26/h3-21H,2,22-23H2,1H3,(H,36,42)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Babasaheb Bhimrao Ambedkar University (A Central University) Curated by ChEMBL					Assay Description Inhibition of alpha-glucosidase (unknown origin)				Eur J Med Chem 176: 343-377 (2019) Article DOI: 10.1016/j.ejmech.2019.04.025 BindingDB Entry DOI: 10.7270/Q2N87F09
					More data for this Ligand-Target Pair
Probable maltase-glucoamylase 2 (Homo sapiens)	BDBM50502047 (CHEMBL4459976) Show SMILES Cc1ccc(cc1)C(c1c(N)c2ccccc2oc1=O)c1c(N)c2ccccc2oc1=O Show InChI InChI=1S/C26H20N2O4/c1-14-10-12-15(13-11-14)20(21-23(27)16-6-2-4-8-18(16)31-25(21)29)22-24(28)17-7-3-5-9-19(17)32-26(22)30/h2-13,20H,27-28H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Babasaheb Bhimrao Ambedkar University (A Central University) Curated by ChEMBL					Assay Description Competitive inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-d-glucopyranoside as substrate preincubated for 10 mins follow...				Eur J Med Chem 176: 343-377 (2019) Article DOI: 10.1016/j.ejmech.2019.04.025 BindingDB Entry DOI: 10.7270/Q2N87F09
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM93118 (PTP1B Inhibitor, 19) Show SMILES CC(=O)Oc1ccc(C2=NOC(C2)c2ccccc2)c(OC(C)=O)c1 |t:8| Show InChI InChI=1S/C19H17NO5/c1-12(21)23-15-8-9-16(19(10-15)24-13(2)22)17-11-18(25-20-17)14-6-4-3-5-7-14/h3-10,18H,11H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		2.50E+4	n/a	6.27E+4	n/a	n/a	n/a	n/a	7.0	n/a
Central Drug Research Institute,					Assay Description The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...				Medicinal Chemistry Research 17: 123-136 (2008) BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50182133 (3-(4-methoxybenzofuran-5-yl)-5-(4-methoxyphenyl)-4...) Show SMILES COc1ccc(cc1)C1CC(=NO1)c1ccc2occc2c1OC |c:11| Show InChI InChI=1S/C19H17NO4/c1-21-13-5-3-12(4-6-13)18-11-16(20-24-18)14-7-8-17-15(9-10-23-17)19(14)22-2/h3-10,18H,11H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.75E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of PTP1B				Bioorg Med Chem Lett 16: 2139-43 (2006) Article DOI: 10.1016/j.bmcl.2006.01.062 BindingDB Entry DOI: 10.7270/Q29K49ST
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM93109 (PTP1B Inhibitor, 5) Show SMILES COc1c(ccc2OC(C)(C)C=Cc12)C1=NOC(C1)c1ccccc1 |c:11,t:16| Show InChI InChI=1S/C21H21NO3/c1-21(2)12-11-16-18(24-21)10-9-15(20(16)23-3)17-13-19(25-22-17)14-7-5-4-6-8-14/h4-12,19H,13H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars		3.00E+4	n/a	7.00E+4	n/a	n/a	n/a	n/a	7.0	n/a
Central Drug Research Institute,					Assay Description The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...				Medicinal Chemistry Research 17: 123-136 (2008) BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50182134 (3-(4,7-dimethoxybenzofuran-5-yl)-5-phenyl-4,5-dihy...) Show SMILES COc1cc(C2=NOC(C2)c2ccccc2)c(OC)c2ccoc12 |t:5| Show InChI InChI=1S/C19H17NO4/c1-21-17-10-14(18(22-2)13-8-9-23-19(13)17)15-11-16(24-20-15)12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of PTP1B				Bioorg Med Chem Lett 16: 2139-43 (2006) Article DOI: 10.1016/j.bmcl.2006.01.062 BindingDB Entry DOI: 10.7270/Q29K49ST
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50182131 (3-(4,7-dimethoxybenzofuran-5-yl)-5-(4-methoxypheny...) Show SMILES COc1ccc(cc1)C1CC(=NO1)c1cc(OC)c2occc2c1OC |c:11| Show InChI InChI=1S/C20H19NO5/c1-22-13-6-4-12(5-7-13)17-11-16(21-26-17)15-10-18(23-2)20-14(8-9-25-20)19(15)24-3/h4-10,17H,11H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of PTP1B				Bioorg Med Chem Lett 16: 2139-43 (2006) Article DOI: 10.1016/j.bmcl.2006.01.062 BindingDB Entry DOI: 10.7270/Q29K49ST
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM93111 (PTP1B Inhibitor, 7) Show SMILES COc1c(ccc2OC(C)(C)C=Cc12)C1=NOC(C1)c1ccccn1 |c:11,t:16| Show InChI InChI=1S/C20H20N2O3/c1-20(2)10-9-14-17(24-20)8-7-13(19(14)23-3)16-12-18(25-22-16)15-6-4-5-11-21-15/h4-11,18H,12H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		3.40E+4	n/a	8.70E+4	n/a	n/a	n/a	n/a	7.0	n/a
Central Drug Research Institute,					Assay Description The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...				Medicinal Chemistry Research 17: 123-136 (2008) BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50182135 (3-(4-methoxybenzofuran-5-yl)-5-phenyl-4,5-dihydroi...) Show SMILES COc1c(ccc2occc12)C1=NOC(C1)c1ccccc1 |t:13| Show InChI InChI=1S/C18H15NO3/c1-20-18-13(7-8-16-14(18)9-10-21-16)15-11-17(22-19-15)12-5-3-2-4-6-12/h2-10,17H,11H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of PTP1B				Bioorg Med Chem Lett 16: 2139-43 (2006) Article DOI: 10.1016/j.bmcl.2006.01.062 BindingDB Entry DOI: 10.7270/Q29K49ST
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM93113 (PTP1B Inhibitor, 11) Show SMILES COc1ccc(cc1)C1CC(=NO1)c1ccc(C=O)cc1OC |c:11| Show InChI InChI=1S/C18H17NO4/c1-21-14-6-4-13(5-7-14)17-10-16(19-23-17)15-8-3-12(11-20)9-18(15)22-2/h3-9,11,17H,10H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars		4.80E+4	n/a	6.70E+4	n/a	n/a	n/a	n/a	7.0	n/a
Central Drug Research Institute,					Assay Description The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...				Medicinal Chemistry Research 17: 123-136 (2008) BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM93112 (PTP1B Inhibitor, 10) Show SMILES COc1cc(C=O)ccc1C1=NOC(C1)c1ccccc1 |t:11| Show InChI InChI=1S/C17H15NO3/c1-20-17-9-12(11-19)7-8-14(17)15-10-16(21-18-15)13-5-3-2-4-6-13/h2-9,11,16H,10H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars		4.80E+4	n/a	6.90E+4	n/a	n/a	n/a	n/a	7.0	n/a
Central Drug Research Institute,					Assay Description The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...				Medicinal Chemistry Research 17: 123-136 (2008) BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50487368 (CHEMBL2259740) Show SMILES COc1ccc(C2=NOC(C2)c2ccccc2)c(OC)c1 |t:6| Show InChI InChI=1S/C17H17NO3/c1-19-13-8-9-14(17(10-13)20-2)15-11-16(21-18-15)12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		4.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute,					Assay Description The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...				Medicinal Chemistry Research 17: 123-136 (2008) BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50487364 (CHEMBL2259741) Show SMILES COc1ccc(cc1)C1CC(=NO1)c1ccc(OC)cc1OC |c:11| Show InChI InChI=1S/C18H19NO4/c1-20-13-6-4-12(5-7-13)17-11-16(19-23-17)15-9-8-14(21-2)10-18(15)22-3/h4-10,17H,11H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		4.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute,					Assay Description The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...				Medicinal Chemistry Research 17: 123-136 (2008) BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM93110 (PTP1B Inhibitor, 6) Show SMILES COc1ccc(cc1)C1CC(=NO1)c1ccc2OC(C)(C)C=Cc2c1OC |c:11,23| Show InChI InChI=1S/C22H23NO4/c1-22(2)12-11-17-19(26-22)10-9-16(21(17)25-4)18-13-20(27-23-18)14-5-7-15(24-3)8-6-14/h5-12,20H,13H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars		5.60E+4	n/a	9.10E+4	n/a	n/a	n/a	n/a	7.0	n/a
Central Drug Research Institute,					Assay Description The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...				Medicinal Chemistry Research 17: 123-136 (2008) BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
					More data for this Ligand-Target Pair

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