Compile Data Set for Download or QSAR

Found 21778 hits with Last Name = 'wan' and Initial = 'c'   

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
Cathepsin K (Homo sapiens (Human))	BDBM50098576 (5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...) Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1 Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	0.00480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Human cathepsin K				J Med Chem 44: 1380-95 (2001) BindingDB Entry DOI: 10.7270/Q2QR4WDC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin K (Homo sapiens (Human))	BDBM19770 ((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...) Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1[C@@H](C)CCN(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-20(29-27(34)23-15-19-8-4-5-9-22(19)37-23)26(33)30-25-18(3)11-13-31(16-21(25)32)38(35,36)24-10-6-7-12-28-24/h4-10,12,15,17-18,20,25H,11,13-14,16H2,1-3H3,(H,29,34)(H,30,33)/t18-,20-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.00990	-62.2	n/a	n/a	n/a	n/a	n/a	5.5	22
GSK					Assay Description Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...				J Med Chem 49: 1597-612 (2006) Article DOI: 10.1021/jm050915u BindingDB Entry DOI: 10.7270/Q2SQ8XP5
					More data for this Ligand-Target Pair				3D Structure (docked)
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM362044 (US10272077, Example 4 | US9833448, Example 4) Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)N1CC(F)(F)F)c1c(F)ccc(F)c1F |r| Show InChI InChI=1S/C29H23F6N5O3/c1-13-16(22-18(30)4-5-19(31)23(22)32)8-20(26(42)40(13)12-29(33,34)35)38-25(41)15-7-14-9-28(10-21(14)37-11-15)17-3-2-6-36-24(17)39-27(28)43/h2-7,11,13,16,20H,8-10,12H2,1H3,(H,38,41)(H,36,39,43)/t13-,16-,20+,28+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	US Patent	0.0150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-methylxanthine. Cells were then plated in a 384-wel...				US Patent US9833448 (2017) BindingDB Entry DOI: 10.7270/Q2BP052K
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM362044 (US10272077, Example 4 | US9833448, Example 4) Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)N1CC(F)(F)F)c1c(F)ccc(F)c1F |r| Show InChI InChI=1S/C29H23F6N5O3/c1-13-16(22-18(30)4-5-19(31)23(22)32)8-20(26(42)40(13)12-29(33,34)35)38-25(41)15-7-14-9-28(10-21(14)37-11-15)17-3-2-6-36-24(17)39-27(28)43/h2-7,11,13,16,20H,8-10,12H2,1H3,(H,38,41)(H,36,39,43)/t13-,16-,20+,28+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	US Patent	0.0150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ...				J Med Chem 51: 5663-79 (2008) BindingDB Entry DOI: 10.7270/Q25X2C8C
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM362171 (US10272077, Example 5 | US9833448, Example 5) Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)N1CC(F)(F)F)c1cc(F)cc(F)c1F |r| Show InChI InChI=1S/C29H23F6N5O3/c1-13-17(18-6-16(30)7-20(31)23(18)32)8-21(26(42)40(13)12-29(33,34)35)38-25(41)15-5-14-9-28(10-22(14)37-11-15)19-3-2-4-36-24(19)39-27(28)43/h2-7,11,13,17,21H,8-10,12H2,1H3,(H,38,41)(H,36,39,43)/t13-,17-,21+,28+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-methylxanthine. Cells were then plated in a 384-wel...				US Patent US9833448 (2017) BindingDB Entry DOI: 10.7270/Q2BP052K
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM362171 (US10272077, Example 5 | US9833448, Example 5) Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)N1CC(F)(F)F)c1cc(F)cc(F)c1F |r| Show InChI InChI=1S/C29H23F6N5O3/c1-13-17(18-6-16(30)7-20(31)23(18)32)8-21(26(42)40(13)12-29(33,34)35)38-25(41)15-5-14-9-28(10-22(14)37-11-15)19-3-2-4-36-24(19)39-27(28)43/h2-7,11,13,17,21H,8-10,12H2,1H3,(H,38,41)(H,36,39,43)/t13-,17-,21+,28+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ...				J Med Chem 51: 5663-79 (2008) BindingDB Entry DOI: 10.7270/Q25X2C8C
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50260646 (CHEMBL4096251) Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](Cc3ccc(F)c(CCC(=O)Nc2c1)n3)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1 |r| Show InChI InChI=1S/C31H26ClFN10O4/c1-47-31(46)37-20-4-6-21-24(13-20)38-29(45)11-8-23-22(33)7-5-19(36-23)14-25(30-34-15-26(21)40-30)39-28(44)10-2-17-12-18(32)3-9-27(17)43-16-35-41-42-43/h2-7,9-10,12-13,15-16,25H,8,11,14H2,1H3,(H,34,40)(H,37,46)(H,38,45)(H,39,44)/b10-2+/t25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company, Research and Development, 350 Carter Road, Hopewell, NJ 08540 United States. Curated by ChEMBL					Assay Description Inhibition of human F11a using peptide substrate by spectrophotometry				Bioorg Med Chem Lett 27: 4056-4060 (2017) Article DOI: 10.1016/j.bmcl.2017.07.048 BindingDB Entry DOI: 10.7270/Q2TB19B3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase PAK 1 (Homo sapiens (Human))	BDBM50148931 (CHEMBL3770186) Show SMILES CCn1c2nc(NCCC3CCN(C)CC3)ncc2cc(-c2ccc(cc2Cl)-c2cncc(C)n2)c1=O Show InChI InChI=1S/C28H32ClN7O/c1-4-36-26-21(16-32-28(34-26)31-10-7-19-8-11-35(3)12-9-19)13-23(27(36)37)22-6-5-20(14-24(22)29)25-17-30-15-18(2)33-25/h5-6,13-17,19H,4,7-12H2,1-3H3,(H,31,32,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.0230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full length recombinant human N-terminal GST/His6-tagged PAK1 expressed in sf9 insect cells using tetra LRRWSLG as substrate preincubat...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112517 BindingDB Entry DOI: 10.7270/Q2Q243W7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Trypsin (Homo sapiens (Human))	BDBM50125046 (CHEMBL3623792) Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)C[C@H](NC2=O)C(O)=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N1 |r| Show InChI InChI=1S/C67H104N20O18S2/c1-6-34(3)50-60(99)81-43-32-106-107-33-44(80-53(92)38(18-11-23-72-66(68)69)75-49(91)30-74-48(90)29-41(65(104)105)78-58(97)45-20-13-25-85(45)62(101)40(77-56(43)95)28-37-16-9-8-10-17-37)57(96)84-52(36(5)89)61(100)76-39(19-12-24-73-67(70)71)54(93)79-42(31-88)55(94)83-51(35(4)7-2)64(103)87-27-15-22-47(87)63(102)86-26-14-21-46(86)59(98)82-50/h8-10,16-17,34-36,38-47,50-52,88-89H,6-7,11-15,18-33H2,1-5H3,(H,74,90)(H,75,91)(H,76,100)(H,77,95)(H,78,97)(H,79,93)(H,80,92)(H,81,99)(H,82,98)(H,83,94)(H,84,96)(H,104,105)(H4,68,69,72)(H4,70,71,73)/t34-,35-,36+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-,51-,52-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Queensland University of Technology Curated by ChEMBL					Assay Description Inhibition of beta-trypsin (unknown origin) using Bz-FVRpNA substrate by spectrophotometry method				J Med Chem 58: 8257-68 (2015) Article DOI: 10.1021/acs.jmedchem.5b01148 BindingDB Entry DOI: 10.7270/Q2PR7XSJ
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM19770 ((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...) Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1[C@@H](C)CCN(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-20(29-27(34)23-15-19-8-4-5-9-22(19)37-23)26(33)30-25-18(3)11-13-31(16-21(25)32)38(35,36)24-10-6-7-12-28-24/h4-10,12,15,17-18,20,25H,11,13-14,16H2,1-3H3,(H,29,34)(H,30,33)/t18-,20-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.0400	-58.8	n/a	n/a	n/a	n/a	n/a	5.5	22
GSK					Assay Description Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...				J Med Chem 49: 1597-612 (2006) Article DOI: 10.1021/jm050915u BindingDB Entry DOI: 10.7270/Q2SQ8XP5
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM19778 ((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...) Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.0410	-58.7	n/a	n/a	n/a	n/a	n/a	5.5	22
GSK					Assay Description Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...				J Med Chem 49: 1597-612 (2006) Article DOI: 10.1021/jm050915u BindingDB Entry DOI: 10.7270/Q2SQ8XP5
					More data for this Ligand-Target Pair				3D Structure (docked)
Neuropeptide Y receptor type 4 (Homo sapiens (Human))	BDBM50185364 (CHEMBL2371908 | CHEMBL415187 | Sub[-Tyr-Arg-Leu-Ar...) Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](-[#8])=O Show InChI InChI=1S/C80H122N24O18/c1-43(2)37-59(71(115)95-57(15-9-35-93-79(87)88)69(113)103-63(75(119)120)41-47-21-29-51(107)30-22-47)101-67(111)55(13-7-33-91-77(83)84)97-73(117)61(39-45-17-25-49(105)26-18-45)99-65(109)53(81)11-5-6-12-54(82)66(110)100-62(40-46-19-27-50(106)28-20-46)74(118)98-56(14-8-34-92-78(85)86)68(112)102-60(38-44(3)4)72(116)96-58(16-10-36-94-80(89)90)70(114)104-64(76(121)122)42-48-23-31-52(108)32-24-48/h17-32,43-44,53-64,105-108H,5-16,33-42,81-82H2,1-4H3,(H,95,115)(H,96,116)(H,97,117)(H,98,118)(H,99,109)(H,100,110)(H,101,111)(H,102,112)(H,103,113)(H,104,114)(H,119,120)(H,121,122)(H4,83,84,91)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t53?,54?,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Cincinnati Curated by ChEMBL					Assay Description Displacement of [125I]hPP from human NPY4 receptor expressed in CHO cells				J Med Chem 49: 2661-5 (2006) Article DOI: 10.1021/jm050907d BindingDB Entry DOI: 10.7270/Q2XS5TZ9
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM362174 (US9833448, Example 17) Show SMILES Fc1cccc([C@@H]2C[C@H](NC(=O)c3cnc4C[C@]5(Cc4c3)C(=O)Nc3ncccc53)C(=O)N(CC3CCC3)C2)c1F |r| Show InChI InChI=1S/C31H29F2N5O3/c32-23-8-2-6-21(26(23)33)20-11-24(29(40)38(16-20)15-17-4-1-5-17)36-28(39)19-10-18-12-31(13-25(18)35-14-19)22-7-3-9-34-27(22)37-30(31)41/h2-3,6-10,14,17,20,24H,1,4-5,11-13,15-16H2,(H,36,39)(H,34,37,41)/t20-,24+,31+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0550	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-methylxanthine. Cells were then plated in a 384-wel...				US Patent US9833448 (2017) BindingDB Entry DOI: 10.7270/Q2BP052K
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM381649 (US10272077, Example 17) Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)N1CC1CCC1)c1cccc(F)c1F |r| Show InChI InChI=1S/C32H31F2N5O3/c1-17-22(21-7-3-9-24(33)27(21)34)12-25(30(41)39(17)16-18-5-2-6-18)37-29(40)20-11-19-13-32(14-26(19)36-15-20)23-8-4-10-35-28(23)38-31(32)42/h3-4,7-11,15,17-18,22,25H,2,5-6,12-14,16H2,1H3,(H,37,40)(H,35,38,42)/t17-,22-,25+,32+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0550	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ...				J Med Chem 51: 5663-79 (2008) BindingDB Entry DOI: 10.7270/Q25X2C8C
					More data for this Ligand-Target Pair
15-hydroxyprostaglandin dehydrogenase [NAD(+)] (Homo sapiens (Human))	BDBM50266122 (CHEMBL4070789) Show SMILES CCCC[S@@+]([O-])c1sc2nc(cc(-c3cnc(C)n3C)c2c1N)-c1nccs1 |r| Show InChI InChI=1S/C19H21N5OS3/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10H,4-5,8,20H2,1-3H3/t28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UT Southwestern Medical Center Curated by ChEMBL					Assay Description Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NA...				J Med Chem 60: 3979-4001 (2017) Article DOI: 10.1021/acs.jmedchem.7b00271 BindingDB Entry DOI: 10.7270/Q2280B21
					More data for this Ligand-Target Pair
Cathepsin L2 (Homo sapiens (Human))	BDBM19778 ((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...) Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.0630	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...				J Med Chem 49: 1597-612 (2006) Article DOI: 10.1021/jm050915u BindingDB Entry DOI: 10.7270/Q2SQ8XP5
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM361594 (US10272077, Example 1 | US9833448, Example 1) Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)N1CC(F)(F)F)c1ccccc1 |r| Show InChI InChI=1S/C29H26F3N5O3/c1-16-20(17-6-3-2-4-7-17)11-22(26(39)37(16)15-29(30,31)32)35-25(38)19-10-18-12-28(13-23(18)34-14-19)21-8-5-9-33-24(21)36-27(28)40/h2-10,14,16,20,22H,11-13,15H2,1H3,(H,35,38)(H,33,36,40)/t16-,20-,22+,28+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	US Patent	0.0670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ...				J Med Chem 51: 5663-79 (2008) BindingDB Entry DOI: 10.7270/Q25X2C8C
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM361595 (US10272077, Example 3 | US9833448, Example 3) Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)N1CC(F)(F)F)c1ccccc1C |r| Show InChI InChI=1S/C30H28F3N5O3/c1-16-6-3-4-7-20(16)21-11-23(27(40)38(17(21)2)15-30(31,32)33)36-26(39)19-10-18-12-29(13-24(18)35-14-19)22-8-5-9-34-25(22)37-28(29)41/h3-10,14,17,21,23H,11-13,15H2,1-2H3,(H,36,39)(H,34,37,41)/t17-,21-,23+,29+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ...				J Med Chem 51: 5663-79 (2008) BindingDB Entry DOI: 10.7270/Q25X2C8C
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM361594 (US10272077, Example 1 | US9833448, Example 1) Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)N1CC(F)(F)F)c1ccccc1 |r| Show InChI InChI=1S/C29H26F3N5O3/c1-16-20(17-6-3-2-4-7-17)11-22(26(39)37(16)15-29(30,31)32)35-25(38)19-10-18-12-28(13-23(18)34-14-19)21-8-5-9-33-24(21)36-27(28)40/h2-10,14,16,20,22H,11-13,15H2,1H3,(H,35,38)(H,33,36,40)/t16-,20-,22+,28+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	US Patent	0.0670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-methylxanthine. Cells were then plated in a 384-wel...				US Patent US9833448 (2017) BindingDB Entry DOI: 10.7270/Q2BP052K
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM361595 (US10272077, Example 3 | US9833448, Example 3) Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)N1CC(F)(F)F)c1ccccc1C |r| Show InChI InChI=1S/C30H28F3N5O3/c1-16-6-3-4-7-20(16)21-11-23(27(40)38(17(21)2)15-30(31,32)33)36-26(39)19-10-18-12-29(13-24(18)35-14-19)22-8-5-9-34-25(22)37-28(29)41/h3-10,14,17,21,23H,11-13,15H2,1-2H3,(H,36,39)(H,34,37,41)/t17-,21-,23+,29+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-methylxanthine. Cells were then plated in a 384-wel...				US Patent US9833448 (2017) BindingDB Entry DOI: 10.7270/Q2BP052K
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM19778 ((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...) Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.0680	-57.4	n/a	n/a	n/a	n/a	n/a	5.5	22
GSK					Assay Description Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...				J Med Chem 49: 1597-612 (2006) Article DOI: 10.1021/jm050915u BindingDB Entry DOI: 10.7270/Q2SQ8XP5
					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	PubMed	0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Cincinnati and VA Medical Centers Curated by ChEMBL					Assay Description Affinity for cloned Y1 receptor using [125I]-PYY as radioligand				J Med Chem 44: 1479-82 (2001) BindingDB Entry DOI: 10.7270/Q2RJ4HRJ
					More data for this Ligand-Target Pair
Neuropeptide Y receptor type 4 (Homo sapiens (Human))	BDBM50099198 (CHEMBL429531 | Tyr-Pro-Ser-Lys-Pro-Asp-Asn-Pro-Gly...) 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](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]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](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O Show InChI InChI=1S/C190H286N54O56/c1-16-96(10)150(180(294)234-130(82-142(193)253)168(282)225-124(74-94(6)7)164(278)226-125(75-95(8)9)171(285)239-151(101(15)247)181(295)221-120(32-22-66-208-190(202)203)185(299)243-70-26-36-140(243)177(291)219-116(31-21-65-207-189(200)201)156(270)222-121(152(195)266)77-103-40-50-109(249)51-41-103)238-172(286)128(80-106-46-56-112(252)57-47-106)229-167(281)129(81-107-87-204-91-210-107)230-158(272)115(30-20-64-206-188(198)199)218-163(277)123(73-93(4)5)223-155(269)98(12)212-173(287)135(89-245)236-166(280)127(79-105-44-54-111(251)55-45-105)228-165(279)126(78-104-42-52-110(250)53-43-104)227-157(271)114(29-19-63-205-187(196)197)216-153(267)97(11)211-161(275)122(72-92(2)3)224-169(283)132(85-148(262)263)232-160(274)118(59-61-146(258)259)217-154(268)99(13)213-176(290)138-34-24-67-240(138)182(296)100(14)214-162(276)131(84-147(260)261)231-159(273)117(58-60-145(256)257)215-144(255)88-209-175(289)137-33-23-69-242(137)186(300)134(83-143(194)254)235-170(284)133(86-149(264)265)233-178(292)141-37-27-71-244(141)184(298)119(28-17-18-62-191)220-174(288)136(90-246)237-179(293)139-35-25-68-241(139)183(297)113(192)76-102-38-48-108(248)49-39-102/h38-57,87,91-101,113-141,150-151,245-252H,16-37,58-86,88-90,191-192H2,1-15H3,(H2,193,253)(H2,194,254)(H2,195,266)(H,204,210)(H,209,289)(H,211,275)(H,212,287)(H,213,290)(H,214,276)(H,215,255)(H,216,267)(H,217,268)(H,218,277)(H,219,291)(H,220,288)(H,221,295)(H,222,270)(H,223,269)(H,224,283)(H,225,282)(H,226,278)(H,227,271)(H,228,279)(H,229,281)(H,230,272)(H,231,273)(H,232,274)(H,233,292)(H,234,294)(H,235,284)(H,236,280)(H,237,293)(H,238,286)(H,239,285)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t96-,97-,98-,99-,100-,101+,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-,139-,140-,141-,150-,151-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Cincinnati and VA Medical Centers Curated by ChEMBL					Assay Description Affinity for cloned Y4 receptor using [125I]-PP as radioligand				J Med Chem 44: 1479-82 (2001) BindingDB Entry DOI: 10.7270/Q2RJ4HRJ
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM19023 (1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-y...) Show SMILES COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)N1CCCCC1=O Show InChI InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of human factor 10a				Bioorg Med Chem Lett 17: 4419-27 (2007) Article DOI: 10.1016/j.bmcl.2007.06.029 BindingDB Entry DOI: 10.7270/Q2416XVV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A3 (Mus musculus)	BDBM50118812 ((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r| Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.0870	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells				Bioorg Med Chem Lett 18: 2813-9 (2008) Article DOI: 10.1016/j.bmcl.2008.04.001 BindingDB Entry DOI: 10.7270/Q2XK8GFH
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM362175 (US10272077, Example 26 | US9833448, Example 26) Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)N1CC1(CC1)C(F)(F)F)c1ccccc1 |r| Show InChI InChI=1S/C32H30F3N5O3/c1-18-22(19-6-3-2-4-7-19)13-24(28(42)40(18)17-30(9-10-30)32(33,34)35)38-27(41)21-12-20-14-31(15-25(20)37-16-21)23-8-5-11-36-26(23)39-29(31)43/h2-8,11-12,16,18,22,24H,9-10,13-15,17H2,1H3,(H,38,41)(H,36,39,43)/t18-,22-,24+,31+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0930	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-methylxanthine. Cells were then plated in a 384-wel...				US Patent US9833448 (2017) BindingDB Entry DOI: 10.7270/Q2BP052K
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM362175 (US10272077, Example 26 | US9833448, Example 26) Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)N1CC1(CC1)C(F)(F)F)c1ccccc1 |r| Show InChI InChI=1S/C32H30F3N5O3/c1-18-22(19-6-3-2-4-7-19)13-24(28(42)40(18)17-30(9-10-30)32(33,34)35)38-27(41)21-12-20-14-31(15-25(20)37-16-21)23-8-5-11-36-26(23)39-29(31)43/h2-8,11-12,16,18,22,24H,9-10,13-15,17H2,1H3,(H,38,41)(H,36,39,43)/t18-,22-,24+,31+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0930	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ...				J Med Chem 51: 5663-79 (2008) BindingDB Entry DOI: 10.7270/Q25X2C8C
					More data for this Ligand-Target Pair
Genome polyprotein [1027-1711] (Hepatitis C virus genotype 1a (strain H77) (HCV))	BDBM236563 (US9365582, 3) Show SMILES CCOc1cc(O[C@@H]2C[C@@H]3[C@@H](C2)C(=O)N(C)CCCC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2CC2)c2ccc(OC)c(C)c2n1 |r,c:21| Show InChI InChI=1S/C34H44N4O8S/c1-5-45-29-18-28(24-13-14-27(44-4)20(2)30(24)35-29)46-22-16-25-26(17-22)32(40)38(3)15-9-7-6-8-10-21-19-34(21,36-31(25)39)33(41)37-47(42,43)23-11-12-23/h8,10,13-14,18,21-23,25-26H,5-7,9,11-12,15-17,19H2,1-4H3,(H,36,39)(H,37,41)/b10-8-/t21-,22-,25-,26-,34-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.100	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Janssen Sciences Ireland UC US Patent					Assay Description The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...				US Patent US9365582 (2016) BindingDB Entry DOI: 10.7270/Q2VM4B5G
					More data for this Ligand-Target Pair
Genome polyprotein [1027-1711] (Hepatitis C virus genotype 1a (strain H77) (HCV))	BDBM236565 (US9365582, 5) Show SMILES CCOc1cc(O[C@@H]2C[C@@H]3[C@@H](C2)C(=O)N(C)CCCC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2CC2)c2ccc(OC)cc2n1 |r,c:21| Show InChI InChI=1S/C33H42N4O8S/c1-4-44-29-18-28(24-13-10-21(43-3)17-27(24)34-29)45-22-15-25-26(16-22)31(39)37(2)14-8-6-5-7-9-20-19-33(20,35-30(25)38)32(40)36-46(41,42)23-11-12-23/h7,9-10,13,17-18,20,22-23,25-26H,4-6,8,11-12,14-16,19H2,1-3H3,(H,35,38)(H,36,40)/b9-7-/t20-,22-,25-,26-,33-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.100	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Janssen Sciences Ireland UC US Patent					Assay Description The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...				US Patent US9365582 (2016) BindingDB Entry DOI: 10.7270/Q2VM4B5G
					More data for this Ligand-Target Pair
15-hydroxyprostaglandin dehydrogenase [NAD(+)] (Homo sapiens (Human))	BDBM50266252 (CHEMBL4061483) Show SMILES CCCC[S+]([O-])c1sc2nc(cc(-c3ccccc3)c2c1N)-c1cccs1 Show InChI InChI=1S/C21H20N2OS3/c1-2-3-12-27(24)21-19(22)18-15(14-8-5-4-6-9-14)13-16(23-20(18)26-21)17-10-7-11-25-17/h4-11,13H,2-3,12,22H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UT Southwestern Medical Center Curated by ChEMBL					Assay Description Inhibition of 15-PGDH (unknown origin) using PGE2 as substrate preincubated for 12 hrs followed by dialysis for 12 hrs and subsequent addition of NAD...				J Med Chem 60: 3979-4001 (2017) Article DOI: 10.1021/acs.jmedchem.7b00271 BindingDB Entry DOI: 10.7270/Q2280B21
					More data for this Ligand-Target Pair
Genome polyprotein [1027-1711] (Hepatitis C virus genotype 1a (strain H77) (HCV))	BDBM236571 (US9365582, 13) Show SMILES CCOc1cc(O[C@@H]2C[C@@H]3[C@@H](C2)C(=O)N(C)CCCC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2CC2)c2cccc(C)c2n1 |r,c:21| Show InChI InChI=1S/C33H42N4O7S/c1-4-43-28-18-27(24-12-9-10-20(2)29(24)34-28)44-22-16-25-26(17-22)31(39)37(3)15-8-6-5-7-11-21-19-33(21,35-30(25)38)32(40)36-45(41,42)23-13-14-23/h7,9-12,18,21-23,25-26H,4-6,8,13-17,19H2,1-3H3,(H,35,38)(H,36,40)/b11-7-/t21-,22-,25-,26-,33-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.100	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Janssen Sciences Ireland UC US Patent					Assay Description The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...				US Patent US9365582 (2016) BindingDB Entry DOI: 10.7270/Q2VM4B5G
					More data for this Ligand-Target Pair
Trypsin (Homo sapiens (Human))	BDBM50124947 (CHEMBL453539) Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC(O)=O)NC2=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N1 |r| Show InChI InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-,53-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Queensland University of Technology Curated by ChEMBL					Assay Description Inhibition of trypsin (unknown origin)				J Med Chem 58: 8257-68 (2015) Article DOI: 10.1021/acs.jmedchem.5b01148 BindingDB Entry DOI: 10.7270/Q2PR7XSJ
					More data for this Ligand-Target Pair
Genome polyprotein [1027-1711] (Hepatitis C virus genotype 1a (strain H77) (HCV))	BDBM236566 (US9365582, 7) Show SMILES CCOc1cc(O[C@@H]2C[C@@H]3[C@@H](C2)C(=O)N(C)CCCC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2CC2)c2ccc(OC)c(Br)c2n1 |r,c:21| Show InChI InChI=1S/C33H41BrN4O8S/c1-4-45-27-17-26(22-12-13-25(44-3)28(34)29(22)35-27)46-20-15-23-24(16-20)31(40)38(2)14-8-6-5-7-9-19-18-33(19,36-30(23)39)32(41)37-47(42,43)21-10-11-21/h7,9,12-13,17,19-21,23-24H,4-6,8,10-11,14-16,18H2,1-3H3,(H,36,39)(H,37,41)/b9-7-/t19-,20-,23-,24-,33-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.100	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Janssen Sciences Ireland UC US Patent					Assay Description The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...				US Patent US9365582 (2016) BindingDB Entry DOI: 10.7270/Q2VM4B5G
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM19775 ((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...) Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C[C@H](C)CN(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C27H32N4O6S/c1-17(2)12-21(30-27(34)24-14-19-8-4-5-9-23(19)37-24)26(33)29-20-13-18(3)15-31(16-22(20)32)38(35,36)25-10-6-7-11-28-25/h4-11,14,17-18,20-21H,12-13,15-16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20-,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.140	-55.7	n/a	n/a	n/a	n/a	n/a	5.5	22
GSK					Assay Description Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...				J Med Chem 49: 1597-612 (2006) Article DOI: 10.1021/jm050915u BindingDB Entry DOI: 10.7270/Q2SQ8XP5
					More data for this Ligand-Target Pair				3D Structure (docked)
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM362176 (US10272077, Example 30 | US9833448, Example 30) Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncc(cc42)C#N)C(=O)N1CC(F)(F)F)c1ccccc1 |r| Show InChI InChI=1S/C30H25F3N6O3/c1-16-21(18-5-3-2-4-6-18)9-23(27(41)39(16)15-30(31,32)33)37-26(40)20-8-19-10-29(11-24(19)35-14-20)22-7-17(12-34)13-36-25(22)38-28(29)42/h2-8,13-14,16,21,23H,9-11,15H2,1H3,(H,37,40)(H,36,38,42)/t16-,21-,23+,29+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-methylxanthine. Cells were then plated in a 384-wel...				US Patent US9833448 (2017) BindingDB Entry DOI: 10.7270/Q2BP052K
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM362176 (US10272077, Example 30 | US9833448, Example 30) Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncc(cc42)C#N)C(=O)N1CC(F)(F)F)c1ccccc1 |r| Show InChI InChI=1S/C30H25F3N6O3/c1-16-21(18-5-3-2-4-6-18)9-23(27(41)39(16)15-30(31,32)33)37-26(40)20-8-19-10-29(11-24(19)35-14-20)22-7-17(12-34)13-36-25(22)38-28(29)42/h2-8,13-14,16,21,23H,9-11,15H2,1H3,(H,37,40)(H,36,38,42)/t16-,21-,23+,29+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ...				J Med Chem 51: 5663-79 (2008) BindingDB Entry DOI: 10.7270/Q25X2C8C
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50328970 (CHEMBL1270066 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...) Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)NC(C)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C24H26F6N2O2/c1-15(17-10-19(23(25,26)27)12-20(11-17)24(28,29)30)34-14-22(18-6-4-3-5-7-18)9-8-21(13-31-22)32-16(2)33/h3-7,10-12,15,21,31H,8-9,13-14H2,1-2H3,(H,32,33)/t15-,21+,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 6313-5 (2010) Article DOI: 10.1016/j.bmcl.2010.08.059 BindingDB Entry DOI: 10.7270/Q23X86VK
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM19769 ((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...) Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Human cathepsin K				J Med Chem 44: 1380-95 (2001) BindingDB Entry DOI: 10.7270/Q2QR4WDC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Trypsin (Homo sapiens (Human))	BDBM50125045 (CHEMBL3623793) Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)C[C@H](NC2=O)C(O)=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N1 |r| Show InChI InChI=1S/C70H102N20O19S2/c1-4-36(2)54-63(103)85-47-34-110-111-35-48(84-56(96)41(15-8-24-75-69(71)72)78-53(95)32-77-52(94)31-45(68(108)109)82-61(101)49-17-10-26-88(49)65(105)43(81-59(47)99)29-38-13-6-5-7-14-38)60(100)87-55(37(3)92)64(104)79-42(16-9-25-76-70(73)74)57(97)83-46(33-91)58(98)80-44(30-39-20-22-40(93)23-21-39)66(106)90-28-12-19-51(90)67(107)89-27-11-18-50(89)62(102)86-54/h5-7,13-14,20-23,36-37,41-51,54-55,91-93H,4,8-12,15-19,24-35H2,1-3H3,(H,77,94)(H,78,95)(H,79,104)(H,80,98)(H,81,99)(H,82,101)(H,83,97)(H,84,96)(H,85,103)(H,86,102)(H,87,100)(H,108,109)(H4,71,72,75)(H4,73,74,76)/t36-,37+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,54-,55-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Queensland University of Technology Curated by ChEMBL					Assay Description Inhibition of beta-trypsin (unknown origin) using Bz-FVRpNA substrate by spectrophotometry method				J Med Chem 58: 8257-68 (2015) Article DOI: 10.1021/acs.jmedchem.5b01148 BindingDB Entry DOI: 10.7270/Q2PR7XSJ
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM19769 ((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...) Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1 |r| Show InChI InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.160	-55.3	n/a	n/a	n/a	n/a	n/a	5.5	22
GSK					Assay Description Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...				J Med Chem 49: 1597-612 (2006) Article DOI: 10.1021/jm050915u BindingDB Entry DOI: 10.7270/Q2SQ8XP5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM362177 (US10272077, Example 31 | US9833448, Example 31) Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncncc42)C(=O)N1CC(F)(F)F)c1ccccc1 |r| Show InChI InChI=1S/C28H25F3N6O3/c1-15-19(16-5-3-2-4-6-16)8-21(25(39)37(15)13-28(29,30)31)35-24(38)18-7-17-9-27(10-22(17)33-11-18)20-12-32-14-34-23(20)36-26(27)40/h2-7,11-12,14-15,19,21H,8-10,13H2,1H3,(H,35,38)(H,32,34,36,40)/t15-,19-,21+,27+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-methylxanthine. Cells were then plated in a 384-wel...				US Patent US9833448 (2017) BindingDB Entry DOI: 10.7270/Q2BP052K
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM362177 (US10272077, Example 31 | US9833448, Example 31) Show SMILES C[C@@H]1[C@@H](C[C@H](NC(=O)c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncncc42)C(=O)N1CC(F)(F)F)c1ccccc1 |r| Show InChI InChI=1S/C28H25F3N6O3/c1-15-19(16-5-3-2-4-6-16)8-21(25(39)37(15)13-28(29,30)31)35-24(38)18-7-17-9-27(10-22(17)33-11-18)20-12-32-14-34-23(20)36-26(27)40/h2-7,11-12,14-15,19,21H,8-10,13H2,1H3,(H,35,38)(H,32,34,36,40)/t15-,19-,21+,27+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description The binding of 125I-CGRP to receptors in SK-N-MC cell membranes was carried out essentially as described (Edvinsson et al. (2001) Eur. J. Pharmacol. ...				J Med Chem 51: 5663-79 (2008) BindingDB Entry DOI: 10.7270/Q25X2C8C
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Mus musculus)	BDBM21221 ((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells				Bioorg Med Chem Lett 18: 2813-9 (2008) Article DOI: 10.1016/j.bmcl.2008.04.001 BindingDB Entry DOI: 10.7270/Q2XK8GFH
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50328981 ((3R,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...) Show SMILES C[C@@H](OC[C@]1(CC[C@H](CN1)C(N)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H24F6N2O2/c1-14(16-9-18(22(24,25)26)11-19(10-16)23(27,28)29)33-13-21(17-5-3-2-4-6-17)8-7-15(12-31-21)20(30)32/h2-6,9-11,14-15,31H,7-8,12-13H2,1H3,(H2,30,32)/t14-,15-,21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 6313-5 (2010) Article DOI: 10.1016/j.bmcl.2010.08.059 BindingDB Entry DOI: 10.7270/Q23X86VK
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12676 (1-(3-Aminobenzisoxazol-5-yl)-3-trifluoromethyl-N-[...) Show SMILES CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1 Show InChI InChI=1S/C24H20F4N8O2/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of human factor 10a				Bioorg Med Chem Lett 17: 4419-27 (2007) Article DOI: 10.1016/j.bmcl.2007.06.029 BindingDB Entry DOI: 10.7270/Q2416XVV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor XI (Homo sapiens (Human))	BDBM50448583 (CHEMBL3127491) Show SMILES CC(C)CC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N |r| Show InChI InChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)/t31-,36+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically				J Med Chem 57: 9915-32 (2014) Article DOI: 10.1021/jm5010607 BindingDB Entry DOI: 10.7270/Q2RV0Q9S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein [1027-1711] (Hepatitis C virus genotype 1a (strain H77) (HCV))	BDBM236573 (US9365582, 15) Show SMILES CCOc1cc(O[C@@H]2C[C@@H]3[C@@H](C2)C(=O)N(C)CCCC\C=C/[C@@H]2C[C@]2(NC3=O)C(=O)NS(=O)(=O)C2CC2)c2ccc3OCOc3c2n1 |r,c:21| Show InChI InChI=1S/C33H40N4O9S/c1-3-43-27-16-26(22-11-12-25-29(28(22)34-27)45-18-44-25)46-20-14-23-24(15-20)31(39)37(2)13-7-5-4-6-8-19-17-33(19,35-30(23)38)32(40)36-47(41,42)21-9-10-21/h6,8,11-12,16,19-21,23-24H,3-5,7,9-10,13-15,17-18H2,1-2H3,(H,35,38)(H,36,40)/b8-6-/t19-,20-,23-,24-,33-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.200	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Janssen Sciences Ireland UC US Patent					Assay Description The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...				US Patent US9365582 (2016) BindingDB Entry DOI: 10.7270/Q2VM4B5G
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50243428 (1-((3R,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phen...) Show SMILES C[C@@H](OC[C@]1(C[C@@H](N2CCCCC2=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C26H26F6N2O3/c1-16(17-11-19(25(27,28)29)13-20(12-17)26(30,31)32)37-15-24(18-7-3-2-4-8-18)14-21(23(36)33-24)34-10-6-5-9-22(34)35/h2-4,7-8,11-13,16,21H,5-6,9-10,14-15H2,1H3,(H,33,36)/t16-,21-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 18: 4168-71 (2008) Article DOI: 10.1016/j.bmcl.2008.05.082 BindingDB Entry DOI: 10.7270/Q2D79B7F
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50243427 (1-((3S,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phen...) Show SMILES C[C@@H](OC[C@]1(C[C@H](N2CCCCC2=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C26H26F6N2O3/c1-16(17-11-19(25(27,28)29)13-20(12-17)26(30,31)32)37-15-24(18-7-3-2-4-8-18)14-21(23(36)33-24)34-10-6-5-9-22(34)35/h2-4,7-8,11-13,16,21H,5-6,9-10,14-15H2,1H3,(H,33,36)/t16-,21+,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 18: 4168-71 (2008) Article DOI: 10.1016/j.bmcl.2008.05.082 BindingDB Entry DOI: 10.7270/Q2D79B7F
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50448581 (CHEMBL3127463) Show SMILES CC(C)CC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)C1CC(C)(c2ccccc2)c2cc(ccc2N1)C(N)=N Show InChI InChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis				J Med Chem 57: 955-69 (2014) Article DOI: 10.1021/jm401670x BindingDB Entry DOI: 10.7270/Q2G44RTQ
					More data for this Ligand-Target Pair				3D Structure (crystal)

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