Compile Data Set for Download or QSAR

Found 833 hits with Last Name = 'seto' and Initial = 'm'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Coagulation factor X (Homo sapiens (Human))	BDBM17280 (1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluo...) Show SMILES CN1CCN=C1c1cccc(Oc2nc(Oc3cc(ccc3O)C(N)=N)c(F)c(N3CCCC(C3)C(O)=O)c2F)c1 |c:4| Show InChI InChI=1S/C28H28F2N6O5/c1-35-11-9-33-25(35)16-4-2-6-18(12-16)40-26-21(29)23(36-10-3-5-17(14-36)28(38)39)22(30)27(34-26)41-20-13-15(24(31)32)7-8-19(20)37/h2,4,6-8,12-13,17,37H,3,5,9-11,14H2,1H3,(H3,31,32)(H,38,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.110	-56.3	n/a	n/a	n/a	n/a	n/a	7.5	22
Berlex					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				Acta Crystallogr D Biol Crystallogr 55: 1395-404 (1999) Article DOI: 10.1107/s0907444999007350 BindingDB Entry DOI: 10.7270/Q2H1308B
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM17282 (7-({6-[(1-ethanimidoylpiperidin-4-yl)oxy]-2-methyl...) Show SMILES CC(=N)N1CCC(CC1)Oc1ccc2nc(C)n(Cc3ccc4ccc(cc4c3)C(N)=N)c2c1 Show InChI InChI=1S/C27H30N6O/c1-17(28)32-11-9-23(10-12-32)34-24-7-8-25-26(15-24)33(18(2)31-25)16-19-3-4-20-5-6-21(27(29)30)14-22(20)13-19/h3-8,13-15,23,28H,9-12,16H2,1-2H3,(H3,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	0.270	-54.1	n/a	n/a	n/a	n/a	n/a	7.5	22
Berlex					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				Acta Crystallogr D Biol Crystallogr 55: 1395-404 (1999) Article DOI: 10.1107/s0907444999007350 BindingDB Entry DOI: 10.7270/Q2H1308B
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM17277 ((Z,Z)BABCH | 4-{[(1Z,3Z)-3-[(4-carbamimidoylphenyl...) Show SMILES NC(=N)c1ccc(\C=C2\CCCC\C(=C\c3ccc(cc3)C(N)=N)C2=O)cc1 Show InChI InChI=1S/C23H24N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-14H,1-4H2,(H3,24,25)(H3,26,27)/b19-13-,20-14-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.660	-51.9	n/a	n/a	n/a	n/a	n/a	7.5	22
Berlex					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				Acta Crystallogr D Biol Crystallogr 55: 1395-404 (1999) Article DOI: 10.1107/s0907444999007350 BindingDB Entry DOI: 10.7270/Q2H1308B
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM17281 (7-({2-[(1-ethanimidoylpiperidin-4-yl)oxy]-9H-carba...) Show SMILES CC(=N)N1CCC(CC1)Oc1ccc2c(c1)n(Cc1ccc3ccc(cc3c1)C(N)=N)c1ccccc21 Show InChI InChI=1S/C31H31N5O/c1-20(32)35-14-12-25(13-15-35)37-26-10-11-28-27-4-2-3-5-29(27)36(30(28)18-26)19-21-6-7-22-8-9-23(31(33)34)17-24(22)16-21/h2-11,16-18,25,32H,12-15,19H2,1H3,(H3,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	1.60	-49.7	n/a	n/a	n/a	n/a	n/a	7.5	22
Berlex					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				Acta Crystallogr D Biol Crystallogr 55: 1395-404 (1999) Article DOI: 10.1107/s0907444999007350 BindingDB Entry DOI: 10.7270/Q2H1308B
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM17278 (3-{[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-meth...) Show SMILES Cc1c(F)c(Oc2cccc(c2)C(N)=N)nc(Oc2cccc(c2)C(N)=N)c1F Show InChI InChI=1S/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	14	-44.4	n/a	n/a	n/a	n/a	n/a	7.5	22
Berlex					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				Acta Crystallogr D Biol Crystallogr 55: 1395-404 (1999) Article DOI: 10.1107/s0907444999007350 BindingDB Entry DOI: 10.7270/Q2H1308B
					More data for this Ligand-Target Pair
Serine protease 1 (Bos taurus (bovine))	BDBM17282 (7-({6-[(1-ethanimidoylpiperidin-4-yl)oxy]-2-methyl...) Show SMILES CC(=N)N1CCC(CC1)Oc1ccc2nc(C)n(Cc3ccc4ccc(cc4c3)C(N)=N)c2c1 Show InChI InChI=1S/C27H30N6O/c1-17(28)32-11-9-23(10-12-32)34-24-7-8-25-26(15-24)33(18(2)31-25)16-19-3-4-20-5-6-21(27(29)30)14-22(20)13-19/h3-8,13-15,23,28H,9-12,16H2,1-2H3,(H3,29,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	18	-43.8	n/a	n/a	n/a	n/a	n/a	7.5	22
Berlex					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				Acta Crystallogr D Biol Crystallogr 55: 1395-404 (1999) Article DOI: 10.1107/s0907444999007350 BindingDB Entry DOI: 10.7270/Q2H1308B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM17283 ((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...) Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O |r| Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	20	-43.5	n/a	n/a	n/a	n/a	n/a	7.5	22
Berlex					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				Acta Crystallogr D Biol Crystallogr 55: 1395-404 (1999) Article DOI: 10.1107/s0907444999007350 BindingDB Entry DOI: 10.7270/Q2H1308B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine protease 1 (Bos taurus (bovine))	BDBM17277 ((Z,Z)BABCH | 4-{[(1Z,3Z)-3-[(4-carbamimidoylphenyl...) Show SMILES NC(=N)c1ccc(\C=C2\CCCC\C(=C\c3ccc(cc3)C(N)=N)C2=O)cc1 Show InChI InChI=1S/C23H24N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-14H,1-4H2,(H3,24,25)(H3,26,27)/b19-13-,20-14-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	33	-42.3	n/a	n/a	n/a	n/a	n/a	7.5	22
Berlex					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				Acta Crystallogr D Biol Crystallogr 55: 1395-404 (1999) Article DOI: 10.1107/s0907444999007350 BindingDB Entry DOI: 10.7270/Q2H1308B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine protease 1 (Bos taurus (bovine))	BDBM17281 (7-({2-[(1-ethanimidoylpiperidin-4-yl)oxy]-9H-carba...) Show SMILES CC(=N)N1CCC(CC1)Oc1ccc2c(c1)n(Cc1ccc3ccc(cc3c1)C(N)=N)c1ccccc21 Show InChI InChI=1S/C31H31N5O/c1-20(32)35-14-12-25(13-15-35)37-26-10-11-28-27-4-2-3-5-29(27)36(30(28)18-26)19-21-6-7-22-8-9-23(31(33)34)17-24(22)16-21/h2-11,16-18,25,32H,12-15,19H2,1H3,(H3,33,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	DrugBank MMDB PDB Article PubMed	36	-42.1	n/a	n/a	n/a	n/a	n/a	7.5	22
Berlex					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				Acta Crystallogr D Biol Crystallogr 55: 1395-404 (1999) Article DOI: 10.1107/s0907444999007350 BindingDB Entry DOI: 10.7270/Q2H1308B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM17279 (2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dih...) Show SMILES NC(=N)c1ccc(O)c(Oc2cc(cc(Oc3cccc(c3)C3=NCCN3)n2)C(O)=O)c1 |t:23| Show InChI InChI=1S/C22H19N5O5/c23-20(24)12-4-5-16(28)17(9-12)32-19-11-14(22(29)30)10-18(27-19)31-15-3-1-2-13(8-15)21-25-6-7-26-21/h1-5,8-11,28H,6-7H2,(H3,23,24)(H,25,26)(H,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	85	-40.0	n/a	n/a	n/a	n/a	n/a	7.5	22
Berlex					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				Acta Crystallogr D Biol Crystallogr 55: 1395-404 (1999) Article DOI: 10.1107/s0907444999007350 BindingDB Entry DOI: 10.7270/Q2H1308B
					More data for this Ligand-Target Pair
Serine protease 1 (Bos taurus (bovine))	BDBM17280 (1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluo...) Show SMILES CN1CCN=C1c1cccc(Oc2nc(Oc3cc(ccc3O)C(N)=N)c(F)c(N3CCCC(C3)C(O)=O)c2F)c1 |c:4| Show InChI InChI=1S/C28H28F2N6O5/c1-35-11-9-33-25(35)16-4-2-6-18(12-16)40-26-21(29)23(36-10-3-5-17(14-36)28(38)39)22(30)27(34-26)41-20-13-15(24(31)32)7-8-19(20)37/h2,4,6-8,12-13,17,37H,3,5,9-11,14H2,1H3,(H3,31,32)(H,38,39)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	170	-38.2	n/a	n/a	n/a	n/a	n/a	7.5	22
Berlex					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				Acta Crystallogr D Biol Crystallogr 55: 1395-404 (1999) Article DOI: 10.1107/s0907444999007350 BindingDB Entry DOI: 10.7270/Q2H1308B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine protease 1 (Bos taurus (bovine))	BDBM17283 ((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...) Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O |r| Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	200	-37.9	n/a	n/a	n/a	n/a	n/a	7.5	22
Berlex					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				Acta Crystallogr D Biol Crystallogr 55: 1395-404 (1999) Article DOI: 10.1107/s0907444999007350 BindingDB Entry DOI: 10.7270/Q2H1308B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Substance-P receptor (Homo sapiens (Human))	BDBM50283472 (CHEMBL4160748) Show SMILES COc1ccc(-c2c(C)nn3c(cc(C)nc23)C(F)(F)F)c(F)c1F |(9.45,-43.77,;10.47,-42.62,;9.99,-41.15,;8.48,-40.84,;7.99,-39.38,;9.02,-38.23,;8.54,-36.77,;9.43,-35.53,;10.97,-35.52,;8.53,-34.29,;7.07,-34.77,;5.74,-34,;4.41,-34.77,;4.41,-36.31,;3.08,-37.09,;5.74,-37.08,;7.08,-36.3,;5.74,-32.46,;7.08,-31.68,;4.41,-31.68,;5.73,-30.92,;10.52,-38.54,;11.55,-37.39,;11.01,-40,;12.52,-40.31,)| Show InChI InChI=1S/C16H12F5N3O/c1-7-6-11(16(19,20)21)24-15(22-7)12(8(2)23-24)9-4-5-10(25-3)14(18)13(9)17/h4-6H,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	650	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Curated by ChEMBL					Assay Description Displacement of [3H] substance P from recombinant human NK1 receptor expressed in CHO cells after 90 mins by scintillation counting method				ACS Med Chem Lett 8: 1110-1115 (2017) Article DOI: 10.1021/acsmedchemlett.7b00317 BindingDB Entry DOI: 10.7270/Q2B85BN1
					More data for this Ligand-Target Pair
Serine protease 1 (Bos taurus (bovine))	BDBM17278 (3-{[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-meth...) Show SMILES Cc1c(F)c(Oc2cccc(c2)C(N)=N)nc(Oc2cccc(c2)C(N)=N)c1F Show InChI InChI=1S/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	870	-34.2	n/a	n/a	n/a	n/a	n/a	7.5	22
Berlex					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				Acta Crystallogr D Biol Crystallogr 55: 1395-404 (1999) Article DOI: 10.1107/s0907444999007350 BindingDB Entry DOI: 10.7270/Q2H1308B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine protease 1 (Bos taurus (bovine))	BDBM17279 (2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dih...) Show SMILES NC(=N)c1ccc(O)c(Oc2cc(cc(Oc3cccc(c3)C3=NCCN3)n2)C(O)=O)c1 |t:23| Show InChI InChI=1S/C22H19N5O5/c23-20(24)12-4-5-16(28)17(9-12)32-19-11-14(22(29)30)10-18(27-19)31-15-3-1-2-13(8-15)21-25-6-7-26-21/h1-5,8-11,28H,6-7H2,(H3,23,24)(H,25,26)(H,29,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.40E+3	-33.1	n/a	n/a	n/a	n/a	n/a	7.5	22
Berlex					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				Acta Crystallogr D Biol Crystallogr 55: 1395-404 (1999) Article DOI: 10.1107/s0907444999007350 BindingDB Entry DOI: 10.7270/Q2H1308B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protein kinase C theta type (Homo sapiens (Human))	BDBM50240305 (CHEMBL4082370) Show SMILES CCOc1ccnc2[nH]c(=O)n(-c3nc(ccc3Cl)N3CCCNCC3)c12 |(9.86,-25.53,;10.33,-24.06,;9.3,-22.92,;7.8,-23.24,;7.33,-24.7,;5.81,-25.02,;4.79,-23.88,;5.27,-22.42,;4.5,-21.09,;5.53,-19.94,;5.21,-18.44,;6.93,-20.57,;8.27,-19.8,;9.61,-20.57,;10.94,-19.8,;10.94,-18.25,;9.6,-17.48,;8.27,-18.26,;6.94,-17.49,;12.28,-20.56,;13.54,-19.7,;15.02,-20.15,;15.59,-21.57,;14.82,-22.91,;13.3,-23.15,;12.17,-22.1,;6.77,-22.1,)| Show InChI InChI=1S/C18H21ClN6O2/c1-2-27-13-6-8-21-16-15(13)25(18(26)23-16)17-12(19)4-5-14(22-17)24-10-3-7-20-9-11-24/h4-6,8,20H,2-3,7,9-11H2,1H3,(H,21,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0860	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus expression system using fluorescein-PKC as substrate preincub...				Bioorg Med Chem Lett 27: 2497-2501 (2017) Article DOI: 10.1016/j.bmcl.2017.03.099 BindingDB Entry DOI: 10.7270/Q21G0PCZ
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50422828 (CENICRIVIROC | CENICRIVIROC MESYLATE | TAK-652 | T...) Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)[S@@](=O)Cc1cncn1CCC |r,w:27.28| Show InChI InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/t50-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5				J Med Chem 49: 2037-48 (2006) Article DOI: 10.1021/jm0509703 BindingDB Entry DOI: 10.7270/Q23N2303
					More data for this Ligand-Target Pair
Protein kinase C theta type (Homo sapiens (Human))	BDBM50240307 (CHEMBL4065996) Show SMILES CC(C)(C)OC(=O)N1CCN(C(C1)c1ccccc1)c1ccc(c(n1)-n1c2cccnc2[nH]c1=O)[N+]([O-])=O |(37.81,-23.24,;36.48,-24.01,;36.47,-25.55,;37.8,-24.77,;35.15,-23.24,;33.81,-24,;33.81,-25.54,;32.48,-23.23,;32.48,-21.69,;31.14,-20.91,;29.82,-21.69,;29.81,-23.23,;31.14,-24,;28.49,-24,;27.15,-23.22,;25.82,-23.99,;25.81,-25.53,;27.16,-26.3,;28.48,-25.53,;28.48,-20.92,;28.48,-19.37,;27.14,-18.61,;25.81,-19.38,;25.81,-20.92,;27.15,-21.69,;24.48,-21.69,;24.32,-23.22,;25.34,-24.36,;24.87,-25.81,;23.36,-26.13,;22.34,-24.99,;22.82,-23.53,;22.05,-22.2,;23.08,-21.06,;22.76,-19.55,;25.03,-18.03,;25.81,-16.68,;23.47,-18.04,)| Show InChI InChI=1S/C26H27N7O5/c1-26(2,3)38-25(35)30-14-15-31(20(16-30)17-8-5-4-6-9-17)21-12-11-19(33(36)37)23(28-21)32-18-10-7-13-27-22(18)29-24(32)34/h4-13,20H,14-16H2,1-3H3,(H,27,29,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.180	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus expression system using fluorescein-PKC as substrate preincub...				Bioorg Med Chem Lett 27: 2497-2501 (2017) Article DOI: 10.1016/j.bmcl.2017.03.099 BindingDB Entry DOI: 10.7270/Q21G0PCZ
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50184396 ((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-isobutyl-...) Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1nncn1CCC |w:27.28| Show InChI InChI=1S/C40H51N5O4S/c1-5-7-22-48-23-24-49-36-15-10-31(11-16-36)32-12-19-38-34(25-32)26-33(9-8-21-44(38)27-30(3)4)40(46)42-35-13-17-37(18-14-35)50(47)28-39-43-41-29-45(39)20-6-2/h10-19,25-26,29-30H,5-9,20-24,27-28H2,1-4H3,(H,42,46)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.190	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5				J Med Chem 49: 2037-48 (2006) Article DOI: 10.1021/jm0509703 BindingDB Entry DOI: 10.7270/Q23N2303
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50422828 (CENICRIVIROC | CENICRIVIROC MESYLATE | TAK-652 | T...) Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)[S@@](=O)Cc1cncn1CCC |r,w:27.28| Show InChI InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/t50-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of replication of R5 HIV1 Ba-L in MOLT4/CCR5 cells				J Med Chem 49: 2037-48 (2006) Article DOI: 10.1021/jm0509703 BindingDB Entry DOI: 10.7270/Q23N2303
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50184399 ((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-[(1-methy...) Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(Cc3cnn(C)c3)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:30.32| Show InChI InChI=1S/C42H50N6O4S/c1-4-6-21-51-22-23-52-39-14-9-33(10-15-39)34-11-18-41-36(24-34)25-35(8-7-20-47(41)29-32-26-44-46(3)28-32)42(49)45-37-12-16-40(17-13-37)53(50)30-38-27-43-31-48(38)19-5-2/h9-18,24-28,31H,4-8,19-23,29-30H2,1-3H3,(H,45,49)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.210	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5				J Med Chem 49: 2037-48 (2006) Article DOI: 10.1021/jm0509703 BindingDB Entry DOI: 10.7270/Q23N2303
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50184398 ((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-propyl-N-...) Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CCC)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:26.27| Show InChI InChI=1S/C40H50N4O4S/c1-4-7-23-47-24-25-48-37-15-10-31(11-16-37)32-12-19-39-34(26-32)27-33(9-8-22-43(39)20-5-2)40(45)42-35-13-17-38(18-14-35)49(46)29-36-28-41-30-44(36)21-6-3/h10-19,26-28,30H,4-9,20-25,29H2,1-3H3,(H,42,45)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.240	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5				J Med Chem 49: 2037-48 (2006) Article DOI: 10.1021/jm0509703 BindingDB Entry DOI: 10.7270/Q23N2303
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50184400 ((S)-(-)-9-{4-[2-(butoxy)ethoxy]phenyl}-1-isobutyl-...) Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:28.29| Show InChI InChI=1S/C42H54N4O4S/c1-5-7-23-49-24-25-50-39-16-11-33(12-17-39)34-13-20-41-36(26-34)27-35(10-8-9-22-45(41)29-32(3)4)42(47)44-37-14-18-40(19-15-37)51(48)30-38-28-43-31-46(38)21-6-2/h11-20,26-28,31-32H,5-10,21-25,29-30H2,1-4H3,(H,44,47)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.480	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5				J Med Chem 49: 2037-48 (2006) Article DOI: 10.1021/jm0509703 BindingDB Entry DOI: 10.7270/Q23N2303
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM17909 (4-{[(2S,4S)-1-[2-(3-chloro-4-{[(2-methylphenyl)car...) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl |r| Show InChI InChI=1S/C28H27ClFN3O5/c1-17-4-2-3-5-24(17)31-28(37)32-25-11-6-18(12-23(25)29)13-26(34)33-15-20(30)14-21(33)16-38-22-9-7-19(8-10-22)27(35)36/h2-12,20-21H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.510	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM17909 (4-{[(2S,4S)-1-[2-(3-chloro-4-{[(2-methylphenyl)car...) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl |r| Show InChI InChI=1S/C28H27ClFN3O5/c1-17-4-2-3-5-24(17)31-28(37)32-25-11-6-18(12-23(25)29)13-26(34)33-15-20(30)14-21(33)16-38-22-9-7-19(8-10-22)27(35)36/h2-12,20-21H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t20-,21-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.510	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells				Bioorg Med Chem 16: 9991-10000 (2008) Article DOI: 10.1016/j.bmc.2008.10.020 BindingDB Entry DOI: 10.7270/Q26H4H7H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423675 (CHEMBL567396) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(NC(=O)c2c[nH]c3ccccc23)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(44.36,-21.5,;45.7,-20.74,;47.03,-21.53,;45.72,-19.2,;44.4,-18.41,;44.42,-16.88,;45.76,-16.13,;47.09,-16.9,;47.07,-18.44,;45.78,-14.59,;44.45,-13.81,;44.46,-12.27,;45.71,-11.37,;45.24,-9.9,;46,-8.56,;43.7,-9.9,;43.22,-11.37,;41.89,-12.14,;41.9,-13.68,;40.56,-11.37,;39.22,-12.15,;37.89,-11.39,;36.55,-12.15,;36.56,-13.7,;35.23,-14.47,;33.89,-13.71,;33.89,-12.17,;32.56,-14.48,;32.68,-16.02,;31.26,-16.62,;30.26,-15.45,;28.72,-15.42,;27.98,-14.08,;28.78,-12.75,;30.32,-12.79,;31.06,-14.13,;37.89,-14.47,;37.89,-16.01,;39.23,-13.7,)| Show InChI InChI=1S/C29H31ClFN3O5/c30-24-11-17(5-10-26(24)33-28(36)23-14-32-25-4-2-1-3-22(23)25)12-27(35)34-15-19(31)13-20(34)16-39-21-8-6-18(7-9-21)29(37)38/h1-5,10-11,14,18-21,32H,6-9,12-13,15-16H2,(H,33,36)(H,37,38)/t18-,19-,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.530	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50146027 (CHEMBL3763213) Show SMILES CC(C)[C@H](C)n1cc(-c2cc(N3CCOCC3)n(C)n2)c2[nH]nc(N)c2c1=O |r| Show InChI InChI=1S/C19H27N7O2/c1-11(2)12(3)26-10-13(17-16(19(26)27)18(20)22-21-17)14-9-15(24(4)23-14)25-5-7-28-8-6-25/h9-12H,5-8H2,1-4H3,(H3,20,21,22)/t12-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.550	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent sub...				J Med Chem 59: 733-49 (2016) Article DOI: 10.1021/acs.jmedchem.5b01857 BindingDB Entry DOI: 10.7270/Q2057HSH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50021656 (BARICITINIB | INCB-028050 | LY-3009104 | US1011290...) Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12 Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 min...				J Med Chem 59: 733-49 (2016) Article DOI: 10.1021/acs.jmedchem.5b01857 BindingDB Entry DOI: 10.7270/Q2057HSH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protein kinase C theta type (Homo sapiens (Human))	BDBM50240298 (CHEMBL4092652) Show SMILES CN1CCCCOc2ccnc3[nH]c(=O)n(-c4nc1ccc4Cl)c23 Show InChI InChI=1S/C16H16ClN5O2/c1-21-8-2-3-9-24-11-6-7-18-14-13(11)22(16(23)20-14)15-10(17)4-5-12(21)19-15/h4-7H,2-3,8-9H2,1H3,(H,18,20,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.870	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd Curated by ChEMBL					Assay Description Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus expression system using fluorescein-PKC as substrate preincub...				Bioorg Med Chem Lett 27: 2497-2501 (2017) Article DOI: 10.1016/j.bmcl.2017.03.099 BindingDB Entry DOI: 10.7270/Q21G0PCZ
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50146030 (CHEMBL3763991) Show SMILES CC(C)[C@H](C)n1cc(-c2ccc(cn2)N2CCOCC2)c2[nH]nc(N)c2c1=O |r| Show InChI InChI=1S/C20H26N6O2/c1-12(2)13(3)26-11-15(18-17(20(26)27)19(21)24-23-18)16-5-4-14(10-22-16)25-6-8-28-9-7-25/h4-5,10-13H,6-9H2,1-3H3,(H3,21,23,24)/t13-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.920	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent sub...				J Med Chem 59: 733-49 (2016) Article DOI: 10.1021/acs.jmedchem.5b01857 BindingDB Entry DOI: 10.7270/Q2057HSH
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50184402 ((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-propyl-N-...) Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CCC)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1nncn1CCC |w:26.27| Show InChI InChI=1S/C39H49N5O4S/c1-4-7-23-47-24-25-48-35-15-10-30(11-16-35)31-12-19-37-33(26-31)27-32(9-8-22-43(37)20-5-2)39(45)41-34-13-17-36(18-14-34)49(46)28-38-42-40-29-44(38)21-6-3/h10-19,26-27,29H,4-9,20-25,28H2,1-3H3,(H,41,45)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.950	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5				J Med Chem 49: 2037-48 (2006) Article DOI: 10.1021/jm0509703 BindingDB Entry DOI: 10.7270/Q23N2303
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50146026 (CHEMBL3764277) Show SMILES CC(C)[C@H](C)n1cc(-c2cc(C3CCOCC3)n(C)n2)c2[nH]nc(N)c2c1=O |r| Show InChI InChI=1S/C20H28N6O2/c1-11(2)12(3)26-10-14(18-17(20(26)27)19(21)23-22-18)15-9-16(25(4)24-15)13-5-7-28-8-6-13/h9-13H,5-8H2,1-4H3,(H3,21,22,23)/t12-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.980	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent sub...				J Med Chem 59: 733-49 (2016) Article DOI: 10.1021/acs.jmedchem.5b01857 BindingDB Entry DOI: 10.7270/Q2057HSH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50021656 (BARICITINIB | INCB-028050 | LY-3009104 | US1011290...) Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12 Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	0.990	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 min...				J Med Chem 59: 733-49 (2016) Article DOI: 10.1021/acs.jmedchem.5b01857 BindingDB Entry DOI: 10.7270/Q2057HSH
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50184403 (7-(4-(2-butoxyethoxy)phenyl)-1-isobutyl-N-(4-((1-p...) Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CC(C)C)CCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |c:26| Show InChI InChI=1S/C40H50N4O4S/c1-5-7-21-47-22-23-48-37-13-8-31(9-14-37)32-10-17-39-34(24-32)25-33(18-20-43(39)27-30(3)4)40(45)42-35-11-15-38(16-12-35)49(46)28-36-26-41-29-44(36)19-6-2/h8-17,24-26,29-30H,5-7,18-23,27-28H2,1-4H3,(H,42,45)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5				J Med Chem 49: 2037-48 (2006) Article DOI: 10.1021/jm0509703 BindingDB Entry DOI: 10.7270/Q23N2303
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50428682 (CHEMBL2332705) Show SMILES COC[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F |r,wU:6.6,12.15,wD:3.2,9.8,(17.24,-42.94,;18.59,-43.67,;18.64,-45.21,;19.99,-45.94,;21.45,-45.45,;22.37,-46.68,;21.47,-47.94,;22.23,-49.28,;23.77,-49.31,;24.52,-50.65,;23.72,-51.97,;24.46,-53.31,;26,-53.34,;26.79,-52.02,;26.05,-50.67,;26.75,-54.69,;28.29,-54.72,;25.95,-56.01,;20,-47.47,;18.76,-48.39,;18.77,-49.93,;17.42,-47.62,;16.09,-48.4,;16.1,-49.95,;14.76,-50.72,;13.43,-49.95,;11.96,-50.42,;11.06,-49.17,;9.52,-49.17,;8.75,-47.83,;9.53,-46.51,;8.77,-45.17,;9.54,-43.84,;7.23,-45.17,;6.45,-46.51,;7.22,-47.84,;6.46,-49.18,;11.97,-47.93,;13.43,-48.41,;14.76,-47.64,;14.75,-46.1,)| Show InChI InChI=1S/C30H35F2N3O6/c1-17-3-7-20(31)14-25(17)34-30-33-24-12-6-19(27(32)28(24)41-30)13-26(36)35-21(15-39-2)8-9-22(35)16-40-23-10-4-18(5-11-23)29(37)38/h3,6-7,12,14,18,21-23H,4-5,8-11,13,15-16H2,1-2H3,(H,33,34)(H,37,38)/t18-,21-,22-,23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay				Bioorg Med Chem 21: 42-61 (2012) Article DOI: 10.1016/j.bmc.2012.11.003 BindingDB Entry DOI: 10.7270/Q2DV1M7X
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50146025 (CHEMBL3765517) Show SMILES CC(C)[C@H](C)n1cc(-c2cc(N3CCS(=O)(=O)CC3)n(C)n2)c2[nH]nc(N)c2c1=O |r| Show InChI InChI=1S/C19H27N7O3S/c1-11(2)12(3)26-10-13(17-16(19(26)27)18(20)22-21-17)14-9-15(24(4)23-14)25-5-7-30(28,29)8-6-25/h9-12H,5-8H2,1-4H3,(H3,20,21,22)/t12-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent sub...				J Med Chem 59: 733-49 (2016) Article DOI: 10.1021/acs.jmedchem.5b01857 BindingDB Entry DOI: 10.7270/Q2057HSH
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50428687 (CHEMBL2332700) Show SMILES Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@@H](CC4)C(O)=O)CC[C@H]3CN3CCOCC3)c(F)c2o1 |r,wU:19.20,25.29,wD:33.36,22.22,(6.63,-32.29,;7.4,-30.95,;6.63,-29.62,;7.4,-28.28,;8.95,-28.29,;9.72,-26.96,;9.71,-29.62,;8.93,-30.95,;9.7,-32.28,;11.24,-32.29,;12.14,-33.53,;13.61,-33.07,;14.94,-33.84,;16.28,-33.06,;16.27,-31.51,;17.6,-30.74,;18.94,-31.5,;18.94,-33.04,;20.18,-30.59,;21.65,-31.05,;22.4,-32.4,;23.94,-32.42,;24.69,-33.76,;23.9,-35.08,;24.64,-36.42,;26.18,-36.45,;26.97,-35.13,;26.23,-33.78,;26.92,-37.8,;28.46,-37.83,;26.13,-39.12,;22.55,-29.8,;21.63,-28.56,;20.17,-29.05,;18.81,-28.32,;18.77,-26.78,;20.08,-25.98,;20.04,-24.45,;18.69,-23.71,;17.37,-24.52,;17.41,-26.06,;14.94,-30.75,;14.93,-29.21,;13.61,-31.52,;12.15,-31.04,)| Show InChI InChI=1S/C33H40F2N4O6/c1-20-2-6-23(34)17-28(20)37-33-36-27-11-5-22(30(35)31(27)45-33)16-29(40)39-24(18-38-12-14-43-15-13-38)7-8-25(39)19-44-26-9-3-21(4-10-26)32(41)42/h2,5-6,11,17,21,24-26H,3-4,7-10,12-16,18-19H2,1H3,(H,36,37)(H,41,42)/t21-,24-,25-,26-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay				Bioorg Med Chem 21: 42-61 (2012) Article DOI: 10.1016/j.bmc.2012.11.003 BindingDB Entry DOI: 10.7270/Q2DV1M7X
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50088301 ((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...) Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:15| Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5				J Med Chem 49: 2037-48 (2006) Article DOI: 10.1021/jm0509703 BindingDB Entry DOI: 10.7270/Q23N2303
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50088301 ((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...) Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:15| Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Displacement of [125I]RANTES from CCR5 expressed in CHO cells				J Med Chem 49: 2037-48 (2006) Article DOI: 10.1021/jm0509703 BindingDB Entry DOI: 10.7270/Q23N2303
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50088321 (CHEMBL292548 | Dimethyl-(tetrahydro-pyran-4-yl)-{4...) Show SMILES Cc1ccc(cc1)-c1ccc2OCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:15| Show InChI InChI=1S/C32H36N2O3/c1-23-4-8-25(9-5-23)26-10-13-31-28(20-26)21-27(14-19-37-31)32(35)33-29-11-6-24(7-12-29)22-34(2,3)30-15-17-36-18-16-30/h4-13,20-21,30H,14-19,22H2,1-3H3/p+1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Chemical Industries, Ltd. Curated by ChEMBL					Assay Description Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]-RANTES				J Med Chem 43: 2049-63 (2000) BindingDB Entry DOI: 10.7270/Q26D5S75
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50184398 ((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-propyl-N-...) Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CCC)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:26.27| Show InChI InChI=1S/C40H50N4O4S/c1-4-7-23-47-24-25-48-37-15-10-31(11-16-37)32-12-19-39-34(26-32)27-33(9-8-22-43(39)20-5-2)40(45)42-35-13-17-38(18-14-35)49(46)29-36-28-41-30-44(36)21-6-3/h10-19,26-28,30H,4-9,20-25,29H2,1-3H3,(H,42,45)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of replication of R5 HIV1 Ba-L in MOLT4/CCR5 cells				J Med Chem 49: 2037-48 (2006) Article DOI: 10.1021/jm0509703 BindingDB Entry DOI: 10.7270/Q23N2303
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50088301 ((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...) Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:15| Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Chemical Industries, Ltd. Curated by ChEMBL					Assay Description Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]-RANTES				J Med Chem 43: 2049-63 (2000) BindingDB Entry DOI: 10.7270/Q26D5S75
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50088302 (CHEMBL56565 | Dimethyl-(tetrahydro-pyran-4-yl)-(4-...) Show SMILES C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(ccc3OCC2)-c2ccc(cc2)C(F)(F)F)cc1)C1CCOCC1 |t:11| Show InChI InChI=1S/C32H33F3N2O3/c1-37(2,29-14-16-39-17-15-29)21-22-3-10-28(11-4-22)36-31(38)25-13-18-40-30-12-7-24(19-26(30)20-25)23-5-8-27(9-6-23)32(33,34)35/h3-12,19-20,29H,13-18,21H2,1-2H3/p+1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Chemical Industries, Ltd. Curated by ChEMBL					Assay Description Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]-RANTES				J Med Chem 43: 2049-63 (2000) BindingDB Entry DOI: 10.7270/Q26D5S75
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50146031 (CHEMBL3763252) Show SMILES CC(C)C(C)n1cc(-c2ccc(cn2)N2CCOCC2)c2[nH]nc(N)c2c1=O Show InChI InChI=1S/C20H26N6O2/c1-12(2)13(3)26-11-15(18-17(20(26)27)19(21)24-23-18)16-5-4-14(10-22-16)25-6-8-28-9-7-25/h4-5,10-13H,6-9H2,1-3H3,(H3,21,23,24)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent sub...				J Med Chem 59: 733-49 (2016) Article DOI: 10.1021/acs.jmedchem.5b01857 BindingDB Entry DOI: 10.7270/Q2057HSH
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50273492 (4-[1-[3-Chloro-4-[N'-(5-fluoro-2-methylphenyl)urei...) Show SMILES Cc1ccc(F)cc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl |r| Show InChI InChI=1S/C28H26ClF2N3O5/c1-16-2-6-19(30)13-25(16)33-28(38)32-24-9-3-17(10-23(24)29)11-26(35)34-14-20(31)12-21(34)15-39-22-7-4-18(5-8-22)27(36)37/h2-10,13,20-21H,11-12,14-15H2,1H3,(H,36,37)(H2,32,33,38)/t20-,21-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells				Bioorg Med Chem 16: 9991-10000 (2008) Article DOI: 10.1016/j.bmc.2008.10.020 BindingDB Entry DOI: 10.7270/Q26H4H7H
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50184399 ((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-[(1-methy...) Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(Cc3cnn(C)c3)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:30.32| Show InChI InChI=1S/C42H50N6O4S/c1-4-6-21-51-22-23-52-39-14-9-33(10-15-39)34-11-18-41-36(24-34)25-35(8-7-20-47(41)29-32-26-44-46(3)28-32)42(49)45-37-12-16-40(17-13-37)53(50)30-38-27-43-31-48(38)19-5-2/h9-18,24-28,31H,4-8,19-23,29-30H2,1-3H3,(H,45,49)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Displacement of [125I]RANTES from CCR5 expressed in CHO cells				J Med Chem 49: 2037-48 (2006) Article DOI: 10.1021/jm0509703 BindingDB Entry DOI: 10.7270/Q23N2303
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50428679 (CHEMBL2332691) Show SMILES CCOC[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3ccccc3C)oc2c1F |r,wU:7.7,13.16,wD:4.3,10.9,(15.6,-19.53,;15.65,-21.07,;17,-21.8,;17.05,-23.34,;18.41,-24.07,;19.87,-23.58,;20.78,-24.81,;19.89,-26.07,;20.64,-27.41,;22.18,-27.44,;22.93,-28.78,;22.13,-30.1,;22.87,-31.44,;24.41,-31.47,;25.21,-30.15,;24.46,-28.8,;25.16,-32.82,;26.7,-32.85,;24.37,-34.14,;18.41,-25.6,;17.17,-26.52,;17.18,-28.06,;15.84,-25.75,;14.51,-26.53,;14.51,-28.08,;13.17,-28.85,;11.84,-28.08,;10.37,-28.55,;9.47,-27.3,;7.93,-27.3,;7.17,-25.96,;7.95,-24.64,;7.18,-23.3,;5.64,-23.3,;4.87,-24.64,;5.64,-25.97,;4.87,-27.31,;10.38,-26.06,;11.85,-26.54,;13.17,-25.77,;13.16,-24.23,)| Show InChI InChI=1S/C31H38FN3O6/c1-3-39-17-22-11-12-23(18-40-24-13-8-20(9-14-24)30(37)38)35(22)27(36)16-21-10-15-26-29(28(21)32)41-31(34-26)33-25-7-5-4-6-19(25)2/h4-7,10,15,20,22-24H,3,8-9,11-14,16-18H2,1-2H3,(H,33,34)(H,37,38)/t20-,22-,23-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay				Bioorg Med Chem 21: 42-61 (2012) Article DOI: 10.1016/j.bmc.2012.11.003 BindingDB Entry DOI: 10.7270/Q2DV1M7X
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50428689 (CHEMBL2332698) Show SMILES CON(C)C[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F |r,wU:8.8,14.17,wD:5.4,11.10,(44.02,-34.99,;44.07,-36.53,;42.76,-37.34,;41.4,-36.61,;42.8,-38.88,;44.16,-39.61,;45.62,-39.11,;46.53,-40.35,;45.64,-41.61,;46.39,-42.95,;47.93,-42.97,;48.68,-44.32,;47.88,-45.64,;48.62,-46.98,;50.16,-47.01,;50.96,-45.69,;50.21,-44.33,;50.91,-48.36,;52.45,-48.38,;50.12,-49.68,;44.16,-41.14,;42.92,-42.06,;42.93,-43.6,;41.59,-41.29,;40.26,-42.07,;40.26,-43.62,;38.92,-44.39,;37.59,-43.62,;36.12,-44.09,;35.22,-42.84,;33.68,-42.84,;32.92,-41.5,;33.7,-40.18,;32.93,-38.84,;33.7,-37.51,;31.39,-38.84,;30.62,-40.18,;31.39,-41.51,;30.62,-42.84,;36.13,-41.6,;37.6,-42.08,;38.92,-41.3,;38.91,-39.76,)| Show InChI InChI=1S/C31H38F2N4O6/c1-18-4-8-21(32)15-26(18)35-31-34-25-13-7-20(28(33)29(25)43-31)14-27(38)37-22(16-36(2)41-3)9-10-23(37)17-42-24-11-5-19(6-12-24)30(39)40/h4,7-8,13,15,19,22-24H,5-6,9-12,14,16-17H2,1-3H3,(H,34,35)(H,39,40)/t19-,22-,23-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay				Bioorg Med Chem 21: 42-61 (2012) Article DOI: 10.1016/j.bmc.2012.11.003 BindingDB Entry DOI: 10.7270/Q2DV1M7X
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50428678 (CHEMBL2332692) Show SMILES Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO)CC[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)c(F)c2o1 |r,wU:24.26,30.35,wD:19.20,27.28,(28.38,-28.33,;29.15,-27,;28.38,-25.67,;29.15,-24.33,;30.69,-24.33,;31.46,-23,;31.46,-25.66,;30.68,-26.99,;31.44,-28.33,;32.98,-28.33,;33.88,-29.57,;35.35,-29.11,;36.69,-29.88,;38.02,-29.11,;38.02,-27.56,;39.35,-26.78,;40.68,-27.55,;40.69,-29.09,;41.92,-26.63,;41.92,-25.09,;40.56,-24.36,;40.52,-22.82,;43.38,-24.6,;44.29,-25.84,;43.4,-27.09,;44.15,-28.44,;45.69,-28.46,;46.44,-29.81,;45.64,-31.13,;46.38,-32.47,;47.92,-32.5,;48.72,-31.17,;47.97,-29.82,;48.67,-33.84,;50.21,-33.87,;47.88,-35.16,;36.68,-26.79,;36.67,-25.25,;35.36,-27.56,;33.89,-27.08,)| Show InChI InChI=1S/C29H33F2N3O6/c1-16-2-6-19(30)13-24(16)33-29-32-23-11-5-18(26(31)27(23)40-29)12-25(36)34-20(14-35)7-8-21(34)15-39-22-9-3-17(4-10-22)28(37)38/h2,5-6,11,13,17,20-22,35H,3-4,7-10,12,14-15H2,1H3,(H,32,33)(H,37,38)/t17-,20-,21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay				Bioorg Med Chem 21: 42-61 (2012) Article DOI: 10.1016/j.bmc.2012.11.003 BindingDB Entry DOI: 10.7270/Q2DV1M7X
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50184398 ((S)-(-)-8-{4-[2-(butoxy)ethoxy]phenyl}-1-propyl-N-...) Show SMILES CCCCOCCOc1ccc(cc1)-c1ccc2N(CCC)CCCC(=Cc2c1)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC |w:26.27| Show InChI InChI=1S/C40H50N4O4S/c1-4-7-23-47-24-25-48-37-15-10-31(11-16-37)32-12-19-39-34(26-32)27-33(9-8-22-43(39)20-5-2)40(45)42-35-13-17-38(18-14-35)49(46)29-36-28-41-30-44(36)21-6-3/h10-19,26-28,30H,4-9,20-25,29H2,1-3H3,(H,42,45)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Displacement of [125I]RANTES from CCR5 expressed in CHO cells				J Med Chem 49: 2037-48 (2006) Article DOI: 10.1021/jm0509703 BindingDB Entry DOI: 10.7270/Q23N2303
					More data for this Ligand-Target Pair

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