Compile Data Set for Download or QSAR

Found 121 hits with Last Name = 'han' and Initial = 'hs'   

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
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50569443 (CHEMBL4851179) Show SMILES Clc1ccc(cc1)S(=O)(=O)N(Nc1cccc(Cl)c1)C(=O)Oc1ccc(OCc2ccccc2)cc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128920 BindingDB Entry DOI: 10.7270/Q23B6438
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50314723 (CHEMBL1090041 | endo-(S)-N-(4-fluorobenzyl)-4-(3-(...) Show SMILES Cc1nc2cccnc2n1C1C[C@H]2CC[C@H](C1)N2CC[C@H](C(=O)NCc1ccc(F)cc1)c1ccccc1 |r,TLB:9:10:17:13.14| Show InChI InChI=1S/C31H34FN5O/c1-21-35-29-8-5-16-33-30(29)37(21)27-18-25-13-14-26(19-27)36(25)17-15-28(23-6-3-2-4-7-23)31(38)34-20-22-9-11-24(32)12-10-22/h2-12,16,25-28H,13-15,17-20H2,1H3,(H,34,38)/t25-,26-,28+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14.4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Materia Medica Curated by ChEMBL					Assay Description Antagonist activity at CCR5 receptor expressed in CHO cells assessed as inhibition of RANTES-induced [32S]GTPgammaS binding				Bioorg Med Chem Lett 20: 2219-23 (2010) Article DOI: 10.1016/j.bmcl.2010.02.023 BindingDB Entry DOI: 10.7270/Q2C53M0B
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50314722 (CHEMBL1093331 | endo-(S)-methyl 4-(3-(2-methyl-3H-...) Show SMILES COC(=O)[C@@H](CCN1[C@@H]2CC[C@@H]1CC(C2)n1c(C)nc2cccnc12)c1ccccc1 |r,THB:15:13:7:9.10| Show InChI InChI=1S/C25H30N4O2/c1-17-27-23-9-6-13-26-24(23)29(17)21-15-19-10-11-20(16-21)28(19)14-12-22(25(30)31-2)18-7-4-3-5-8-18/h3-9,13,19-22H,10-12,14-16H2,1-2H3/t19-,20-,22+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	112	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Materia Medica Curated by ChEMBL					Assay Description Antagonist activity at CCR5 receptor expressed in CHO cells assessed as inhibition of RANTES-induced [32S]GTPgammaS binding				Bioorg Med Chem Lett 20: 2219-23 (2010) Article DOI: 10.1016/j.bmcl.2010.02.023 BindingDB Entry DOI: 10.7270/Q2C53M0B
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50321725 (CHEMBL1170924 | endo-N-((S)-1-(4-(Trifluoromethyl)...) Show SMILES CC(C)c1nnc(C)n1C1C[C@H]2CC[C@H](C1)N2CC[C@H](NC(=O)COc1ccccc1)c1ccc(cc1)C(F)(F)F |r,TLB:17:16:9.10.15:12.13,THB:8:9:16:12.13| Show InChI InChI=1S/C31H38F3N5O2/c1-20(2)30-37-36-21(3)39(30)26-17-24-13-14-25(18-26)38(24)16-15-28(22-9-11-23(12-10-22)31(32,33)34)35-29(40)19-41-27-7-5-4-6-8-27/h4-12,20,24-26,28H,13-19H2,1-3H3,(H,35,40)/t24-,25-,28+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	253	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Materia Medica Curated by ChEMBL					Assay Description Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated GTPgammaS binding by scintillation proximity assay				Eur J Med Chem 45: 2827-40 (2010) Article DOI: 10.1016/j.ejmech.2010.03.003 BindingDB Entry DOI: 10.7270/Q2FB5341
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50359989 (CHEMBL1927943) Show SMILES Cc1coc2C[C@](C)(C=C)[C@@H]3[C@@H](OC(=O)C3=C)c12 |r| Show InChI InChI=1S/C15H16O3/c1-5-15(4)6-10-11(8(2)7-17-10)13-12(15)9(3)14(16)18-13/h5,7,12-13H,1,3,6H2,2,4H3/t12-,13-,15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Kaohsiung Medical University Curated by ChEMBL					Assay Description Inhibition of iNOS-mediated NO production in LPS-stimulated mouse RAW264.7 cells after 24 hrs by Griess reagent method				J Nat Prod 74: 2489-96 (2011) Article DOI: 10.1021/np100874f BindingDB Entry DOI: 10.7270/Q2ST7Q8Z
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479075 (CHEMBL492770) Show SMILES OC(=O)C(\O)=C\C(=O)c1cccc(OCc2ccccc2)c1 Show InChI InChI=1S/C17H14O5/c18-15(10-16(19)17(20)21)13-7-4-8-14(9-13)22-11-12-5-2-1-3-6-12/h1-10,19H,11H2,(H,20,21)/b16-10-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<400	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electropho...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479066 (CHEMBL454190) Show SMILES O=C(CC(=O)c1cccc(OCc2ccccc2)c1)C(=O)NC1CCN(CC1)C(=O)C(=O)CC(=O)c1cccc(OCc2ccccc2)c1 Show InChI InChI=1S/C39H36N2O8/c42-34(29-13-7-15-32(21-29)48-25-27-9-3-1-4-10-27)23-36(44)38(46)40-31-17-19-41(20-18-31)39(47)37(45)24-35(43)30-14-8-16-33(22-30)49-26-28-11-5-2-6-12-28/h1-16,21-22,31H,17-20,23-26H2,(H,40,46)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<400	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electropho...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479081 (CHEMBL467149) Show SMILES COc1ccc(cc1OCc1ccccc1)C(=O)\C=C(/O)C(O)=O Show InChI InChI=1S/C18H16O6/c1-23-16-8-7-13(14(19)10-15(20)18(21)22)9-17(16)24-11-12-5-3-2-4-6-12/h2-10,20H,11H2,1H3,(H,21,22)/b15-10-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<400	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electropho...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479058 (CHEMBL467380) Show SMILES COC(=O)C(\O)=C\C(=O)c1cccc(Cc2ccccc2F)c1 Show InChI InChI=1S/C18H15FO4/c1-23-18(22)17(21)11-16(20)14-7-4-5-12(10-14)9-13-6-2-3-8-15(13)19/h2-8,10-11,21H,9H2,1H3/b17-11-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electropho...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479065 (CHEMBL443890) Show SMILES O=C(CC(=O)c1cccc(OCc2ccccc2)c1)C(=O)N1CCN(CC1)C(=O)C(=O)CC(=O)c1cccc(OCc2ccccc2)c1 Show InChI InChI=1S/C38H34N2O8/c41-33(29-13-7-15-31(21-29)47-25-27-9-3-1-4-10-27)23-35(43)37(45)39-17-19-40(20-18-39)38(46)36(44)24-34(42)30-14-8-16-32(22-30)48-26-28-11-5-2-6-12-28/h1-16,21-22H,17-20,23-26H2	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electropho...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479064 (CHEMBL452223) Show SMILES O=C(CC(=O)c1cccc(OCc2ccccc2)c1)C(=O)OC1CCN(CC1)C(=O)C(=O)CC(=O)c1cccc(OCc2ccccc2)c1 Show InChI InChI=1S/C39H35NO9/c41-34(29-13-7-15-32(21-29)47-25-27-9-3-1-4-10-27)23-36(43)38(45)40-19-17-31(18-20-40)49-39(46)37(44)24-35(42)30-14-8-16-33(22-30)48-26-28-11-5-2-6-12-28/h1-16,21-22,31H,17-20,23-26H2	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electropho...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479057 (CHEMBL444974) Show SMILES Cc1cc(ccc1Cl)C(=O)\C=C(/O)C(O)=O Show InChI InChI=1S/C11H9ClO4/c1-6-4-7(2-3-8(6)12)9(13)5-10(14)11(15)16/h2-5,14H,1H3,(H,15,16)/b10-5-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electropho...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479067 (CHEMBL452876) Show SMILES O=C(CC(=O)c1cccc(OCc2ccccc2)c1)C(=O)NC1CCC(CC1)NC(=O)C(=O)CC(=O)c1cccc(OCc2ccccc2)c1 |(-2.39,-9.08,;-2.4,-7.52,;-3.73,-6.76,;-5.07,-7.52,;-5.07,-9.07,;-6.4,-6.76,;-7.73,-7.53,;-9.06,-6.76,;-9.07,-5.21,;-7.73,-4.44,;-7.73,-2.91,;-6.39,-2.14,;-6.39,-.6,;-5.07,.17,;-5.06,1.7,;-6.39,2.47,;-7.73,1.7,;-7.73,.17,;-6.4,-5.21,;-1.06,-6.76,;-1.06,-5.21,;.28,-7.52,;1.59,-6.72,;2.94,-7.45,;4.26,-6.64,;4.22,-5.11,;2.87,-4.37,;1.54,-5.17,;5.53,-4.31,;5.49,-2.77,;4.13,-2.02,;6.81,-1.96,;8.17,-2.7,;6.76,-.41,;8.08,.39,;9.44,-.35,;8.04,1.93,;9.36,2.73,;9.33,4.26,;7.97,4.99,;6.65,4.19,;5.3,4.92,;3.99,4.12,;2.63,4.85,;2.6,6.39,;1.25,7.12,;-.07,6.32,;-.02,4.78,;1.33,4.05,;6.69,2.65,)| Show InChI InChI=1S/C40H38N2O8/c43-35(29-13-7-15-33(21-29)49-25-27-9-3-1-4-10-27)23-37(45)39(47)41-31-17-19-32(20-18-31)42-40(48)38(46)24-36(44)30-14-8-16-34(22-30)50-26-28-11-5-2-6-12-28/h1-16,21-22,31-32H,17-20,23-26H2,(H,41,47)(H,42,48)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electropho...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479072 (CHEMBL467361) Show SMILES COC(=O)C(\O)=C\C(=O)c1cccc(NC(=O)OCc2ccccc2)c1 Show InChI InChI=1S/C19H17NO6/c1-25-18(23)17(22)11-16(21)14-8-5-9-15(10-14)20-19(24)26-12-13-6-3-2-4-7-13/h2-11,22H,12H2,1H3,(H,20,24)/b17-11-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electropho...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50509618 (CHEMBL4463663) Show SMILES Nc1cc(F)c(cc1C(=O)Nc1cc(F)c(F)c(F)c1)S(=O)(=O)N1CCC(O)CC1 Show InChI InChI=1S/C18H17F4N3O4S/c19-12-8-15(23)11(18(27)24-9-5-13(20)17(22)14(21)6-9)7-16(12)30(28,29)25-3-1-10(26)2-4-25/h5-8,10,26H,1-4,23H2,(H,24,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.78E+3	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in human HEK293 cells by patch clamp assay				ACS Med Chem Lett 11: 166-171 (2020) Article DOI: 10.1021/acsmedchemlett.9b00550 BindingDB Entry DOI: 10.7270/Q2RF5Z9F
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50353025 (CHEMBL1821987) Show SMILES CC(C)CNC(=O)[C@@H]1C=C[C@@H]2C[C@H]3[C@H](Cc4ccc5OCOc5c4)[C@H]4C=C[C@@H]1[C@@H]2[C@@H]34 |r,c:8,27| Show InChI InChI=1S/C26H31NO3/c1-14(2)12-27-26(28)19-5-4-16-11-21-20(18-7-6-17(19)24(16)25(18)21)9-15-3-8-22-23(10-15)30-13-29-22/h3-8,10,14,16-21,24-25H,9,11-13H2,1-2H3,(H,27,28)/t16-,17+,18-,19-,20-,21+,24-,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.59E+3	n/a	n/a	n/a	n/a	n/a	n/a
Kaohsiung Medical University Curated by ChEMBL					Assay Description Inhibition of iNOS in mouse RAW264.7 cells assessed as anti-inflammatory activity by measuring maximum inhibition of LPS-induced nitric oxide product...				J Nat Prod 74: 1875-80 (2011) Article DOI: 10.1021/np200279r BindingDB Entry DOI: 10.7270/Q2474B72
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50321724 (CHEMBL1170923 | endo-4-Fluoro-N-((S)-3-(3-(2-methy...) Show SMILES Cc1nc2cccnc2n1C1C[C@H]2CC[C@H](C1)N2CC[C@H](NC(=O)c1ccc(F)cc1)c1cccc2ccccc12 |r,TLB:18:17:10.11.16:13.14,THB:9:10:17:13.14| Show InChI InChI=1S/C34H34FN5O/c1-22-37-32-10-5-18-36-33(32)40(22)28-20-26-15-16-27(21-28)39(26)19-17-31(38-34(41)24-11-13-25(35)14-12-24)30-9-4-7-23-6-2-3-8-29(23)30/h2-14,18,26-28,31H,15-17,19-21H2,1H3,(H,38,41)/t26-,27-,31+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Materia Medica Curated by ChEMBL					Assay Description Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated GTPgammaS binding by scintillation proximity assay				Eur J Med Chem 45: 2827-40 (2010) Article DOI: 10.1016/j.ejmech.2010.03.003 BindingDB Entry DOI: 10.7270/Q2FB5341
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50321723 (CHEMBL1170925 | N-((S)-3-(4-(4-(N-benzyl-N-isoprop...) Show SMILES CC(C)N(Cc1ccccc1)c1ccc(cc1)N1CCN(CC[C@H](NC(=O)C2CCCCC2)c2ccc(cc2)C(F)(F)F)CC1 |r| Show InChI InChI=1S/C37H47F3N4O/c1-28(2)44(27-29-9-5-3-6-10-29)34-19-17-33(18-20-34)43-25-23-42(24-26-43)22-21-35(41-36(45)31-11-7-4-8-12-31)30-13-15-32(16-14-30)37(38,39)40/h3,5-6,9-10,13-20,28,31,35H,4,7-8,11-12,21-27H2,1-2H3,(H,41,45)/t35-/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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Materia Medica Curated by ChEMBL					Assay Description Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated GTPgammaS binding by scintillation proximity assay				Eur J Med Chem 45: 2827-40 (2010) Article DOI: 10.1016/j.ejmech.2010.03.003 BindingDB Entry DOI: 10.7270/Q2FB5341
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50321722 (CHEMBL1169745 | N-((S)-1-(4-(trifluoromethyl)pheny...) Show SMILES CC(C)N(C(C)=O)c1ccc(cc1)N1CCN(CC[C@H](NC(=O)C2CCCCC2)c2ccc(cc2)C(F)(F)F)CC1 |r| Show InChI InChI=1S/C32H43F3N4O2/c1-23(2)39(24(3)40)29-15-13-28(14-16-29)38-21-19-37(20-22-38)18-17-30(36-31(41)26-7-5-4-6-8-26)25-9-11-27(12-10-25)32(33,34)35/h9-16,23,26,30H,4-8,17-22H2,1-3H3,(H,36,41)/t30-/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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Materia Medica Curated by ChEMBL					Assay Description Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated GTPgammaS binding by scintillation proximity assay				Eur J Med Chem 45: 2827-40 (2010) Article DOI: 10.1016/j.ejmech.2010.03.003 BindingDB Entry DOI: 10.7270/Q2FB5341
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50321721 (CHEMBL1170529 | Methyl-4-benzyl-1-((S)-3-(cyclobut...) Show SMILES COC(=O)C1(Cc2ccccc2)CCN(CC[C@H](NC(=O)C2CCC2)c2ccc(cc2)C(F)(F)F)CC1 |r| Show InChI InChI=1S/C29H35F3N2O3/c1-37-27(36)28(20-21-6-3-2-4-7-21)15-18-34(19-16-28)17-14-25(33-26(35)23-8-5-9-23)22-10-12-24(13-11-22)29(30,31)32/h2-4,6-7,10-13,23,25H,5,8-9,14-20H2,1H3,(H,33,35)/t25-/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	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Materia Medica Curated by ChEMBL					Assay Description Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated GTPgammaS binding by scintillation proximity assay				Eur J Med Chem 45: 2827-40 (2010) Article DOI: 10.1016/j.ejmech.2010.03.003 BindingDB Entry DOI: 10.7270/Q2FB5341
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50321720 (CHEMBL1170738 | N-((S)-3-(4-benzyl-4-(hydroxymethy...) Show SMILES OCC1(Cc2ccccc2)CCN(CC[C@H](NC(=O)C2CCC2)c2ccc(cc2)C(F)(F)F)CC1 |r| Show InChI InChI=1S/C28H35F3N2O2/c29-28(30,31)24-11-9-22(10-12-24)25(32-26(35)23-7-4-8-23)13-16-33-17-14-27(20-34,15-18-33)19-21-5-2-1-3-6-21/h1-3,5-6,9-12,23,25,34H,4,7-8,13-20H2,(H,32,35)/t25-/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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Materia Medica Curated by ChEMBL					Assay Description Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated GTPgammaS binding by scintillation proximity assay				Eur J Med Chem 45: 2827-40 (2010) Article DOI: 10.1016/j.ejmech.2010.03.003 BindingDB Entry DOI: 10.7270/Q2FB5341
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50321719 (CHEMBL1172070 | Methyl-4-benzyl-1-((S)-3-(cyclobut...) Show SMILES COC(=O)C1(Cc2ccccc2)CCN(CC[C@H](NC(=O)C2CCC2)c2cccc3ccccc23)CC1 |r| Show InChI InChI=1S/C32H38N2O3/c1-37-31(36)32(23-24-9-3-2-4-10-24)18-21-34(22-19-32)20-17-29(33-30(35)26-13-7-14-26)28-16-8-12-25-11-5-6-15-27(25)28/h2-6,8-12,15-16,26,29H,7,13-14,17-23H2,1H3,(H,33,35)/t29-/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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Materia Medica Curated by ChEMBL					Assay Description Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated GTPgammaS binding by scintillation proximity assay				Eur J Med Chem 45: 2827-40 (2010) Article DOI: 10.1016/j.ejmech.2010.03.003 BindingDB Entry DOI: 10.7270/Q2FB5341
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50359990 (PRUNETIN) Show SMILES COc1cc(O)c2c(c1)occ(-c1ccc(O)cc1)c2=O Show InChI InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.05E+4	n/a	n/a	n/a	n/a	n/a	n/a
Kaohsiung Medical University Curated by ChEMBL					Assay Description Inhibition of iNOS-mediated NO production in LPS-stimulated mouse RAW264.7 cells after 24 hrs by Griess reagent method				J Nat Prod 74: 2489-96 (2011) Article DOI: 10.1021/np100874f BindingDB Entry DOI: 10.7270/Q2ST7Q8Z
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50509618 (CHEMBL4463663) Show SMILES Nc1cc(F)c(cc1C(=O)Nc1cc(F)c(F)c(F)c1)S(=O)(=O)N1CCC(O)CC1 Show InChI InChI=1S/C18H17F4N3O4S/c19-12-8-15(23)11(18(27)24-9-5-13(20)17(22)14(21)6-9)7-16(12)30(28,29)25-3-1-10(26)2-4-25/h5-8,10,26H,1-4,23H2,(H,24,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.09E+4	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of human ERG by competitive fluorescence polarization assay				ACS Med Chem Lett 11: 166-171 (2020) Article DOI: 10.1021/acsmedchemlett.9b00550 BindingDB Entry DOI: 10.7270/Q2RF5Z9F
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479048 (CHEMBL476930) Show SMILES COC(=O)C(\O)=C\C(=O)c1cccc(OCc2ccccc2)c1 Show InChI InChI=1S/C18H16O5/c1-22-18(21)17(20)11-16(19)14-8-5-9-15(10-14)23-12-13-6-3-2-4-7-13/h2-11,20H,12H2,1H3/b17-11-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electropho...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479068 (CHEMBL511423) Show SMILES CCCCCC12CCC(CC1)(CC2)C(=O)Nc1cccc(c1)C(=O)CC(=O)C(O)=O Show InChI InChI=1S/C24H31NO5/c1-2-3-4-8-23-9-12-24(13-10-23,14-11-23)22(30)25-18-7-5-6-17(15-18)19(26)16-20(27)21(28)29/h5-7,15H,2-4,8-14,16H2,1H3,(H,25,30)(H,28,29)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electropho...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479076 (CHEMBL452111) Show SMILES COC(=O)C(\O)=C\C(=O)c1ccc(OC)c(OCc2ccccc2)c1 Show InChI InChI=1S/C19H18O6/c1-23-17-9-8-14(15(20)11-16(21)19(22)24-2)10-18(17)25-12-13-6-4-3-5-7-13/h3-11,21H,12H2,1-2H3/b16-11-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electropho...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50353027 (CHEMBL1821990) Show SMILES CC(C)CNC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](CCCc4ccc5OCOc5c4)[C@@H]4[C@H]3[C@@H]2C=C[C@H]14 |r,c:31,TLB:11:24:8.7:27.28,9:8:25.24:27.28,10:25:8.7:27.28,THB:11:10:26:7.29.24,5:7:25.24:27.28| Show InChI InChI=1S/C26H33NO3/c1-14(2)12-27-26(28)25-18-8-7-17-20(25)11-19-16(23(18)24(17)19)5-3-4-15-6-9-21-22(10-15)30-13-29-21/h6-10,14,16-20,23-25H,3-5,11-13H2,1-2H3,(H,27,28)/t16-,17+,18-,19-,20-,23-,24-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.64E+4	n/a	n/a	n/a	n/a	n/a	n/a
Kaohsiung Medical University Curated by ChEMBL					Assay Description Inhibition of iNOS in mouse RAW264.7 cells assessed as anti-inflammatory activity by measuring maximum inhibition of LPS-induced nitric oxide product...				J Nat Prod 74: 1875-80 (2011) Article DOI: 10.1021/np200279r BindingDB Entry DOI: 10.7270/Q2474B72
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479056 (CHEMBL448880) Show SMILES OC(=O)C(\O)=C\C(=O)c1ccccc1Cl Show InChI InChI=1S/C10H7ClO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-5,13H,(H,14,15)/b9-5-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electropho...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50509618 (CHEMBL4463663) Show SMILES Nc1cc(F)c(cc1C(=O)Nc1cc(F)c(F)c(F)c1)S(=O)(=O)N1CCC(O)CC1 Show InChI InChI=1S/C18H17F4N3O4S/c19-12-8-15(23)11(18(27)24-9-5-13(20)17(22)14(21)6-9)7-16(12)30(28,29)25-3-1-10(26)2-4-25/h5-8,10,26H,1-4,23H2,(H,24,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of human CYP2C9 using tolubutamide as substrate by LC/MS/MS analysis				ACS Med Chem Lett 11: 166-171 (2020) Article DOI: 10.1021/acsmedchemlett.9b00550 BindingDB Entry DOI: 10.7270/Q2RF5Z9F
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50359988 (CHEMBL1927942) Show SMILES COc1cc2c3cc(O)ccc3[nH]c2c(Cc2ccc(O)cc2)n1 Show InChI InChI=1S/C19H16N2O3/c1-24-18-10-15-14-9-13(23)6-7-16(14)21-19(15)17(20-18)8-11-2-4-12(22)5-3-11/h2-7,9-10,21-23H,8H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.84E+4	n/a	n/a	n/a	n/a	n/a	n/a
Kaohsiung Medical University Curated by ChEMBL					Assay Description Inhibition of iNOS-mediated NO production in LPS-stimulated mouse RAW264.7 cells after 24 hrs by Griess reagent method				J Nat Prod 74: 2489-96 (2011) Article DOI: 10.1021/np100874f BindingDB Entry DOI: 10.7270/Q2ST7Q8Z
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479075 (CHEMBL492770) Show SMILES OC(=O)C(\O)=C\C(=O)c1cccc(OCc2ccccc2)c1 Show InChI InChI=1S/C17H14O5/c18-15(10-16(19)17(20)21)13-7-4-8-14(9-13)22-11-12-5-2-1-3-6-12/h1-10,19H,11H2,(H,20,21)/b16-10-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophore...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50312648 ((2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-d...) Show SMILES COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1 |r| Show InChI InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.96E+4	n/a	n/a	n/a	n/a	n/a	n/a
Kaohsiung Medical University Curated by ChEMBL					Assay Description Inhibition of iNOS-mediated NO production in LPS-stimulated mouse RAW264.7 cells after 24 hrs by Griess reagent method				J Nat Prod 74: 2489-96 (2011) Article DOI: 10.1021/np100874f BindingDB Entry DOI: 10.7270/Q2ST7Q8Z
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479066 (CHEMBL454190) Show SMILES O=C(CC(=O)c1cccc(OCc2ccccc2)c1)C(=O)NC1CCN(CC1)C(=O)C(=O)CC(=O)c1cccc(OCc2ccccc2)c1 Show InChI InChI=1S/C39H36N2O8/c42-34(29-13-7-15-32(21-29)48-25-27-9-3-1-4-10-27)23-36(44)38(46)40-31-17-19-41(20-18-31)39(47)37(45)24-35(43)30-14-8-16-33(22-30)49-26-28-11-5-2-6-12-28/h1-16,21-22,31H,17-20,23-26H2,(H,40,46)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophore...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50509618 (CHEMBL4463663) Show SMILES Nc1cc(F)c(cc1C(=O)Nc1cc(F)c(F)c(F)c1)S(=O)(=O)N1CCC(O)CC1 Show InChI InChI=1S/C18H17F4N3O4S/c19-12-8-15(23)11(18(27)24-9-5-13(20)17(22)14(21)6-9)7-16(12)30(28,29)25-3-1-10(26)2-4-25/h5-8,10,26H,1-4,23H2,(H,24,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.31E+4	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of human CYP2C19 using S-mephenytoin as substrate by LC/MS/MS analysis				ACS Med Chem Lett 11: 166-171 (2020) Article DOI: 10.1021/acsmedchemlett.9b00550 BindingDB Entry DOI: 10.7270/Q2RF5Z9F
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479049 (CHEMBL467389) Show SMILES OC(=O)C(\O)=C\C(=O)c1ccccc1 Show InChI InChI=1S/C10H8O4/c11-8(6-9(12)10(13)14)7-4-2-1-3-5-7/h1-6,12H,(H,13,14)/b9-6-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.42E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electropho...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479053 (CHEMBL464340) Show SMILES FC(F)(F)c1ccc(cc1)C(=O)CC(=O)C(=O)N1CCN(CC1)C(=O)C(=O)CC(=O)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C26H20F6N2O6/c27-25(28,29)17-5-1-15(2-6-17)19(35)13-21(37)23(39)33-9-11-34(12-10-33)24(40)22(38)14-20(36)16-3-7-18(8-4-16)26(30,31)32/h1-8H,9-14H2	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electropho...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479051 (CHEMBL468234) Show SMILES COc1cccc(c1)C(=O)CC(=O)C(=O)N1CCN(CC1)C(=O)C(=O)CC(=O)c1cccc(OC)c1 Show InChI InChI=1S/C26H26N2O8/c1-35-19-7-3-5-17(13-19)21(29)15-23(31)25(33)27-9-11-28(12-10-27)26(34)24(32)16-22(30)18-6-4-8-20(14-18)36-2/h3-8,13-14H,9-12,15-16H2,1-2H3	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electropho...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479058 (CHEMBL467380) Show SMILES COC(=O)C(\O)=C\C(=O)c1cccc(Cc2ccccc2F)c1 Show InChI InChI=1S/C18H15FO4/c1-23-18(22)17(21)11-16(20)14-7-4-5-12(10-14)9-13-6-2-3-8-15(13)19/h2-8,10-11,21H,9H2,1H3/b17-11-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophore...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479052 (CHEMBL468233) Show SMILES COc1cccc(c1)C(=O)CC(=O)C(=O)NC1CCC(CC1)NC(=O)C(=O)CC(=O)c1cccc(OC)c1 |(21.13,-17.07,;19.8,-17.83,;19.8,-19.37,;18.46,-20.14,;18.47,-21.69,;19.8,-22.45,;21.12,-21.68,;21.13,-20.14,;22.45,-22.45,;22.45,-23.99,;23.79,-21.68,;25.12,-22.45,;25.13,-24,;26.46,-21.68,;26.46,-20.14,;27.8,-22.44,;29.11,-21.64,;30.46,-22.37,;31.77,-21.57,;31.73,-20.04,;30.38,-19.3,;29.06,-20.09,;33.05,-19.23,;33,-17.69,;31.65,-16.95,;34.32,-16.89,;35.67,-17.62,;34.28,-15.34,;35.59,-14.54,;36.95,-15.28,;35.55,-13,;36.87,-12.2,;36.84,-10.68,;35.48,-9.94,;34.16,-10.74,;32.81,-10.01,;32.77,-8.48,;34.21,-12.28,)| Show InChI InChI=1S/C28H30N2O8/c1-37-21-7-3-5-17(13-21)23(31)15-25(33)27(35)29-19-9-11-20(12-10-19)30-28(36)26(34)16-24(32)18-6-4-8-22(14-18)38-2/h3-8,13-14,19-20H,9-12,15-16H2,1-2H3,(H,29,35)(H,30,36)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electropho...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50207159 (2-aminoguanidine | 2-azanylguanidine | AMINOGUANID...) Show SMILES NNC(N)=N Show InChI InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents	DrugBank MMDB PDB Article PubMed	n/a	n/a	2.66E+4	n/a	n/a	n/a	n/a	n/a	n/a
Kaohsiung Medical University Curated by ChEMBL					Assay Description Inhibition of iNOS in mouse RAW264.7 cells assessed as anti-inflammatory activity by measuring maximum inhibition of LPS-induced nitric oxide product...				J Nat Prod 74: 1875-80 (2011) Article DOI: 10.1021/np200279r BindingDB Entry DOI: 10.7270/Q2474B72
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrase (Human immunodeficiency virus 1)	BDBM50479079 (CHEMBL502238) Show SMILES COc1cccc(c1)C(=O)\C=C(/O)C(O)=O Show InChI InChI=1S/C11H10O5/c1-16-8-4-2-3-7(5-8)9(12)6-10(13)11(14)15/h2-6,13H,1H3,(H,14,15)/b10-6-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electropho...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479108 (CHEMBL512205) Show SMILES ONC(=O)c1cc(on1)-c1cccc(OCc2ccccc2)c1 Show InChI InChI=1S/C17H14N2O4/c20-17(18-21)15-10-16(23-19-15)13-7-4-8-14(9-13)22-11-12-5-2-1-3-6-12/h1-10,21H,11H2,(H,18,20)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 wild type integrase strand transfer activity				Bioorg Med Chem Lett 18: 4521-4 (2008) Article DOI: 10.1016/j.bmcl.2008.07.047 BindingDB Entry DOI: 10.7270/Q2BV7KFV
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50509618 (CHEMBL4463663) Show SMILES Nc1cc(F)c(cc1C(=O)Nc1cc(F)c(F)c(F)c1)S(=O)(=O)N1CCC(O)CC1 Show InChI InChI=1S/C18H17F4N3O4S/c19-12-8-15(23)11(18(27)24-9-5-13(20)17(22)14(21)6-9)7-16(12)30(28,29)25-3-1-10(26)2-4-25/h5-8,10,26H,1-4,23H2,(H,24,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.78E+4	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 using sorafenib as substrate by LC/MS/MS analysis				ACS Med Chem Lett 11: 166-171 (2020) Article DOI: 10.1021/acsmedchemlett.9b00550 BindingDB Entry DOI: 10.7270/Q2RF5Z9F
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50207159 (2-aminoguanidine | 2-azanylguanidine | AMINOGUANID...) Show SMILES NNC(N)=N Show InChI InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents	DrugBank MMDB PDB Article PubMed	n/a	n/a	2.85E+4	n/a	n/a	n/a	n/a	n/a	n/a
Kaohsiung Medical University Curated by ChEMBL					Assay Description Inhibition of iNOS-mediated NO production in LPS-stimulated mouse RAW264.7 cells after 24 hrs by Griess reagent method				J Nat Prod 74: 2489-96 (2011) Article DOI: 10.1021/np100874f BindingDB Entry DOI: 10.7270/Q2ST7Q8Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrase (Human immunodeficiency virus 1)	BDBM50479080 (CHEMBL467360) Show SMILES Fc1ccc(cc1)C(=O)CC(=O)C(=O)N1CCN(CC1)C(=O)C(=O)CC(=O)c1ccc(F)cc1 Show InChI InChI=1S/C24H20F2N2O6/c25-17-5-1-15(2-6-17)19(29)13-21(31)23(33)27-9-11-28(12-10-27)24(34)22(32)14-20(30)16-3-7-18(26)8-4-16/h1-8H,9-14H2	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electropho...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479071 (CHEMBL513666) Show SMILES Clc1ccccc1C(=O)CC(=O)C(=O)NC1CCC(CC1)NC(=O)C(=O)CC(=O)c1ccccc1Cl |(20.05,-16.63,;18.72,-17.4,;17.39,-16.63,;16.06,-17.4,;16.06,-18.94,;17.4,-19.71,;18.72,-18.94,;20.05,-19.7,;20.05,-21.25,;21.38,-18.94,;22.71,-19.7,;22.73,-21.25,;24.05,-18.94,;24.05,-17.39,;25.39,-19.7,;26.7,-18.9,;28.05,-19.63,;29.36,-18.82,;29.33,-17.29,;27.98,-16.56,;26.65,-17.35,;30.64,-16.49,;30.6,-14.95,;29.24,-14.2,;31.91,-14.14,;33.27,-14.88,;31.87,-12.6,;33.19,-11.79,;34.54,-12.54,;33.15,-10.26,;31.8,-9.54,;31.75,-8,;33.07,-7.2,;34.43,-7.94,;34.46,-9.46,;35.81,-10.2,)| Show InChI InChI=1S/C26H24Cl2N2O6/c27-19-7-3-1-5-17(19)21(31)13-23(33)25(35)29-15-9-11-16(12-10-15)30-26(36)24(34)14-22(32)18-6-2-4-8-20(18)28/h1-8,15-16H,9-14H2,(H,29,35)(H,30,36)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electropho...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479055 (CHEMBL469071) Show SMILES Clc1ccccc1C(=O)CC(=O)C(=O)NC1CCN(CC1)C(=O)C(=O)CC(=O)c1ccccc1Cl Show InChI InChI=1S/C25H22Cl2N2O6/c26-18-7-3-1-5-16(18)20(30)13-22(32)24(34)28-15-9-11-29(12-10-15)25(35)23(33)14-21(31)17-6-2-4-8-19(17)27/h1-8,15H,9-14H2,(H,28,34)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electropho...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50509618 (CHEMBL4463663) Show SMILES Nc1cc(F)c(cc1C(=O)Nc1cc(F)c(F)c(F)c1)S(=O)(=O)N1CCC(O)CC1 Show InChI InChI=1S/C18H17F4N3O4S/c19-12-8-15(23)11(18(27)24-9-5-13(20)17(22)14(21)6-9)7-16(12)30(28,29)25-3-1-10(26)2-4-25/h5-8,10,26H,1-4,23H2,(H,24,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.26E+4	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 using dextromethorphan as substrate by LC/MS/MS analysis				ACS Med Chem Lett 11: 166-171 (2020) Article DOI: 10.1021/acsmedchemlett.9b00550 BindingDB Entry DOI: 10.7270/Q2RF5Z9F
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50479070 (CHEMBL465864) Show SMILES OC(=O)C(\O)=C\C(=O)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C11H7F3O4/c12-11(13,14)7-3-1-6(2-4-7)8(15)5-9(16)10(17)18/h1-5,16H,(H,17,18)/b9-5-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electropho...				Bioorg Med Chem 16: 7777-87 (2008) Article DOI: 10.1016/j.bmc.2008.07.008 BindingDB Entry DOI: 10.7270/Q2M90CG4
					More data for this Ligand-Target Pair

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