Compile Data Set for Download or QSAR

Found 3411 hits with Last Name = 'shan' and Initial = 'j'   

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
Synaptic vesicular amine transporter (Rattus norvegicus (Rat))	BDBM50301021 ((+)-dihydrotetrabenzaine | CHEMBL576222 | US110532...) Show SMILES COc1cc2CCN3C[C@@H](CC(C)C)[C@H](O)C[C@@H]3c2cc1OC |r| Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of VMAT2 in rat brain				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00202 BindingDB Entry DOI: 10.7270/Q2NZ8CCP
					More data for this Ligand-Target Pair
Synaptic vesicular amine transporter (Rattus norvegicus (Rat))	BDBM50301021 ((+)-dihydrotetrabenzaine | CHEMBL576222 | US110532...) Show SMILES COc1cc2CCN3C[C@@H](CC(C)C)[C@H](O)C[C@@H]3c2cc1OC |r| Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of VMAT2 in rat brain				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00202 BindingDB Entry DOI: 10.7270/Q2NZ8CCP
					More data for this Ligand-Target Pair
Pteridine reductase (Trypanosoma brucei brucei)	BDBM31801 (2-aminobenzimidazole deriv., 12) Show SMILES Nc1nc2cccc(-c3ccccc3)c2n1Cc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C20H15Cl2N3/c21-16-10-9-13(11-17(16)22)12-25-19-15(14-5-2-1-3-6-14)7-4-8-18(19)24-20(25)23/h1-11H,12H2,(H2,23,24)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	7	-46.2	n/a	n/a	n/a	n/a	n/a	6.0	23
University of Dundee					Assay Description TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...				J Med Chem 52: 4454-65 (2009) Article DOI: 10.1021/jm900414x BindingDB Entry DOI: 10.7270/Q28050X3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor IX (Homo sapiens (Human))	BDBM50125977 (CHEMBL3627897) Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2ccc3[nH]c(C)nc3c2)c(Cl)c1 |r| Show InChI InChI=1S/C26H21Cl2FN6O/c1-14-31-13-35(34-14)19-10-21(27)25(22(28)11-19)26(36)30-12-20(16-4-3-5-18(29)8-16)17-6-7-23-24(9-17)33-15(2)32-23/h3-11,13,20H,12H2,1-2H3,(H,30,36)(H,32,33)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	9.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human factor 9a using CH3SO2-DCHG-Gly-Arg-AFC.AcOH as substrate preinubated for 30 mins followed by substrate addition measured after 1...				J Med Chem 59: 1818-29 (2016) Article DOI: 10.1021/acs.jmedchem.5b01293 BindingDB Entry DOI: 10.7270/Q29Z96S8
					More data for this Ligand-Target Pair
Synaptic vesicular amine transporter (Rattus norvegicus (Rat))	BDBM50342820 ((2S,3R,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,1...) Show SMILES COc1cc2CCN3C[C@@H](CC(C)C)[C@@H](O)C[C@@H]3c2cc1OC |r| Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	9.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of VMAT2 in rat brain				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00202 BindingDB Entry DOI: 10.7270/Q2NZ8CCP
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50151405 (CHEMBL3775211 | US10189819, Example 79) Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2cc(F)c3[nH]c(C)nc3c2)c(Cl)c1 |r| Show InChI InChI=1S/C26H20Cl2F2N6O/c1-13-32-12-36(35-13)18-9-20(27)24(21(28)10-18)26(37)31-11-19(15-4-3-5-17(29)6-15)16-7-22(30)25-23(8-16)33-14(2)34-25/h3-10,12,19H,11H2,1-2H3,(H,31,37)(H,33,34)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human factor 9a using CH3SO2-DCHG-Gly-Arg-AFC.AcOH as substrate preinubated for 30 mins followed by substrate addition measured after 1...				J Med Chem 59: 1818-29 (2016) Article DOI: 10.1021/acs.jmedchem.5b01293 BindingDB Entry DOI: 10.7270/Q29Z96S8
					More data for this Ligand-Target Pair
Pteridine reductase (Trypanosoma brucei brucei)	BDBM31800 (2-aminobenzimidazole deriv., 11) Show SMILES CCCOc1cccc2nc(N)n(Cc3ccc(Cl)c(Cl)c3)c12 Show InChI InChI=1S/C17H17Cl2N3O/c1-2-8-23-15-5-3-4-14-16(15)22(17(20)21-14)10-11-6-7-12(18)13(19)9-11/h3-7,9H,2,8,10H2,1H3,(H2,20,21)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	47	-41.5	n/a	n/a	n/a	n/a	n/a	6.0	23
University of Dundee					Assay Description TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...				J Med Chem 52: 4454-65 (2009) Article DOI: 10.1021/jm900414x BindingDB Entry DOI: 10.7270/Q28050X3
					More data for this Ligand-Target Pair				3D Structure (docked)
Cholinesterase (Homo sapiens (Human))	BDBM50204495 (CHEMBL3921061) Show SMILES CN(C)C(=O)Oc1cccc(c1)C(=O)\C=C\c1ccc(O)cc1 Show InChI InChI=1S/C18H17NO4/c1-19(2)18(22)23-16-5-3-4-14(12-16)17(21)11-8-13-6-9-15(20)10-7-13/h3-12,20H,1-2H3/b11-8+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
South China University of Technology Curated by ChEMBL					Assay Description Non-competitive inhibition of human serum BChE using S-Butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition...				Bioorg Med Chem 25: 360-371 (2017) Article DOI: 10.1016/j.bmc.2016.11.002 BindingDB Entry DOI: 10.7270/Q2NK3H15
					More data for this Ligand-Target Pair
Synaptic vesicular amine transporter (Rattus norvegicus (Rat))	BDBM50561748 (CHEMBL4752068) Show SMILES [H][C@]12C[C@@H](OC(=O)[C@@H](N)C(C)(C)O)[C@H](CC(C)C)CN1CCc1cc(OC)c(OC)cc21 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of VMAT2 in rat brain				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00202 BindingDB Entry DOI: 10.7270/Q2NZ8CCP
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50354279 (CHEMBL1836603) Show SMILES CN(C)CCCN1C(c2ccc(C)cc2)c2cc(Cl)ccc2N=C1C |c:24| Show InChI InChI=1S/C21H26ClN3/c1-15-6-8-17(9-7-15)21-19-14-18(22)10-11-20(19)23-16(2)25(21)13-5-12-24(3)4/h6-11,14,21H,5,12-13H2,1-4H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Competitive inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method				J Med Chem 54: 6514-30 (2011) Article DOI: 10.1021/jm200312v BindingDB Entry DOI: 10.7270/Q2G73F4P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetolactate synthase, chloroplastic (Arabidopsis thaliana)	BDBM50486243 (MONOSULFURON ESTER) Show SMILES COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nccc(C)n1 Show InChI InChI=1S/C14H14N4O5S/c1-9-7-8-15-13(16-9)17-14(20)18-24(21,22)11-6-4-3-5-10(11)12(19)23-2/h3-8H,1-2H3,(H2,15,16,17,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nankai University Curated by ChEMBL					Assay Description Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase colorimetric assay				J Agric Food Chem 60: 8286-93 (2012) Article DOI: 10.1021/jf302206x BindingDB Entry DOI: 10.7270/Q2FX7DB2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50354268 (CHEMBL1836570) Show SMILES CN(C)CC(=O)N1CCN(CCN2C(c3ccccc3)c3cc(Cl)ccc3N=C2C)CC1 |c:29| Show InChI InChI=1S/C25H32ClN5O/c1-19-27-23-10-9-21(26)17-22(23)25(20-7-5-4-6-8-20)31(19)16-13-29-11-14-30(15-12-29)24(32)18-28(2)3/h4-10,17,25H,11-16,18H2,1-3H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Competitive inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method				J Med Chem 54: 6514-30 (2011) Article DOI: 10.1021/jm200312v BindingDB Entry DOI: 10.7270/Q2G73F4P
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50354299 (CHEMBL1836378) Show SMILES CN1CCN(CCN2C(c3ccccc3)c3cc(Cl)ccc3N=C2C)CC1 |c:24| Show InChI InChI=1S/C22H27ClN4/c1-17-24-21-9-8-19(23)16-20(21)22(18-6-4-3-5-7-18)27(17)15-14-26-12-10-25(2)11-13-26/h3-9,16,22H,10-15H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Competitive inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method				J Med Chem 54: 6514-30 (2011) Article DOI: 10.1021/jm200312v BindingDB Entry DOI: 10.7270/Q2G73F4P
					More data for this Ligand-Target Pair
Pteridine reductase (Trypanosoma brucei brucei)	BDBM31798 (2-aminobenzimidazole deriv., 9) Show SMILES Nc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C14H11Cl2N3/c15-10-6-5-9(7-11(10)16)8-19-13-4-2-1-3-12(13)18-14(19)17/h1-7H,8H2,(H2,17,18)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	400	-36.3	n/a	n/a	n/a	n/a	n/a	6.0	23
University of Dundee					Assay Description TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...				J Med Chem 52: 4454-65 (2009) Article DOI: 10.1021/jm900414x BindingDB Entry DOI: 10.7270/Q28050X3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lysine-specific demethylase 5A (Homo sapiens (Human))	BDBM50468050 (CHEMBL4287599) Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(OCCN1CCCCC1)c1cc2nccc(C(O)=O)c2s1 Show InChI InChI=1S/C28H34N4O4S/c1-31(2)13-7-10-25(33)30-21-9-6-8-20(18-21)26(36-17-16-32-14-4-3-5-15-32)24-19-23-27(37-24)22(28(34)35)11-12-29-23/h6-12,18-19,26H,3-5,13-17H2,1-2H3,(H,30,33)(H,34,35)/b10-7+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	410	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Texas M.D. Anderson Cancer Center Curated by ChEMBL					Assay Description Irreversible inhibition of KDM5A ARID/PhD1 domain deletion mutant (1 to 739 residues) (unknown origin)				J Med Chem 61: 10588-10601 (2018) Article DOI: 10.1021/acs.jmedchem.8b01219 BindingDB Entry DOI: 10.7270/Q2R49TGF
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50103521 (Actos | CHEBI:8228 | Duetact | Pioglitazone | US10...) Show SMILES CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1 Show InChI InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	420	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Displacement of fluormone PanPPAR green tracer ligand from human 6His-tagged PPARgamma isoform 1 LBD (203 to 477 residues) expressed in Escherichia c...				J Med Chem 62: 2008-2023 (2019) Article DOI: 10.1021/acs.jmedchem.8b01573 BindingDB Entry DOI: 10.7270/Q2TH8R5M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50103521 (Actos | CHEBI:8228 | Duetact | Pioglitazone | US10...) Show SMILES CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1 Show InChI InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	420	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Displacement of fluormone PanPPAR green tracer ligand from human 6His-tagged PPARgamma isoform 1 LBD (203 to 477 residues) expressed in Escherichia c...				J Med Chem 62: 2008-2023 (2019) Article DOI: 10.1021/acs.jmedchem.8b01573 BindingDB Entry DOI: 10.7270/Q2TH8R5M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50354257 (CHEMBL1836559) Show SMILES CC1=Nc2ccc(Cl)cc2C(N1CCNC(=O)c1ccco1)c1ccccc1 |t:1| Show InChI InChI=1S/C22H20ClN3O2/c1-15-25-19-10-9-17(23)14-18(19)21(16-6-3-2-4-7-16)26(15)12-11-24-22(27)20-8-5-13-28-20/h2-10,13-14,21H,11-12H2,1H3,(H,24,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	440	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Competitive inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method				J Med Chem 54: 6514-30 (2011) Article DOI: 10.1021/jm200312v BindingDB Entry DOI: 10.7270/Q2G73F4P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pteridine reductase (Trypanosoma brucei brucei)	BDBM31799 (2-aminobenzimidazole deriv., 10) Show SMILES Nc1nc2cccc(Cl)c2n1Cc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C14H10Cl3N3/c15-9-5-4-8(6-11(9)17)7-20-13-10(16)2-1-3-12(13)19-14(20)18/h1-6H,7H2,(H2,18,19)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	510	-35.7	n/a	n/a	n/a	n/a	n/a	6.0	23
University of Dundee					Assay Description TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...				J Med Chem 52: 4454-65 (2009) Article DOI: 10.1021/jm900414x BindingDB Entry DOI: 10.7270/Q28050X3
					More data for this Ligand-Target Pair				3D Structure (docked)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50204495 (CHEMBL3921061) Show SMILES CN(C)C(=O)Oc1cccc(c1)C(=O)\C=C\c1ccc(O)cc1 Show InChI InChI=1S/C18H17NO4/c1-19(2)18(22)23-16-5-3-4-14(12-16)17(21)11-8-13-6-9-15(20)10-7-13/h3-12,20H,1-2H3/b11-8+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	520	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
South China University of Technology Curated by ChEMBL					Assay Description Non-competitive inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addit...				Bioorg Med Chem 25: 360-371 (2017) Article DOI: 10.1016/j.bmc.2016.11.002 BindingDB Entry DOI: 10.7270/Q2NK3H15
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50530214 (CHEBI:82937 | Leriglitazone | Min-102) Show SMILES CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1 Show InChI InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Displacement of fluormone PanPPAR green tracer ligand from human 6His-tagged PPARgamma isoform 1 LBD (203 to 477 residues) expressed in Escherichia c...				J Med Chem 62: 2008-2023 (2019) Article DOI: 10.1021/acs.jmedchem.8b01573 BindingDB Entry DOI: 10.7270/Q2TH8R5M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50530214 (CHEBI:82937 | Leriglitazone | Min-102) Show SMILES CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1 Show InChI InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Displacement of fluormone PanPPAR green tracer ligand from human 6His-tagged PPARgamma isoform 1 LBD (203 to 477 residues) expressed in Escherichia c...				J Med Chem 62: 2008-2023 (2019) Article DOI: 10.1021/acs.jmedchem.8b01573 BindingDB Entry DOI: 10.7270/Q2TH8R5M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50354279 (CHEMBL1836603) Show SMILES CN(C)CCCN1C(c2ccc(C)cc2)c2cc(Cl)ccc2N=C1C |c:24| Show InChI InChI=1S/C21H26ClN3/c1-15-6-8-17(9-7-15)21-19-14-18(22)10-11-20(19)23-16(2)25(21)13-5-12-24(3)4/h6-11,14,21H,5,12-13H2,1-4H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.46E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Mixed type inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method				J Med Chem 54: 6514-30 (2011) Article DOI: 10.1021/jm200312v BindingDB Entry DOI: 10.7270/Q2G73F4P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetolactate synthase, chloroplastic (Arabidopsis thaliana)	BDBM50486242 (CHEMBL2230130) Show SMILES S(Sc1ccccc1)c1nc[nH]n1 Show InChI InChI=1S/C8H7N3S2/c1-2-4-7(5-3-1)12-13-8-9-6-10-11-8/h1-6H,(H,9,10,11)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nankai University Curated by ChEMBL					Assay Description Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase colorimetric assay				J Agric Food Chem 60: 8286-93 (2012) Article DOI: 10.1021/jf302206x BindingDB Entry DOI: 10.7270/Q2FX7DB2
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50354268 (CHEMBL1836570) Show SMILES CN(C)CC(=O)N1CCN(CCN2C(c3ccccc3)c3cc(Cl)ccc3N=C2C)CC1 |c:29| Show InChI InChI=1S/C25H32ClN5O/c1-19-27-23-10-9-21(26)17-22(23)25(20-7-5-4-6-8-20)31(19)16-13-29-11-14-30(15-12-29)24(32)18-28(2)3/h4-10,17,25H,11-16,18H2,1-3H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.78E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Mixed type inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method				J Med Chem 54: 6514-30 (2011) Article DOI: 10.1021/jm200312v BindingDB Entry DOI: 10.7270/Q2G73F4P
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50354257 (CHEMBL1836559) Show SMILES CC1=Nc2ccc(Cl)cc2C(N1CCNC(=O)c1ccco1)c1ccccc1 |t:1| Show InChI InChI=1S/C22H20ClN3O2/c1-15-25-19-10-9-17(23)14-18(19)21(16-6-3-2-4-7-16)26(15)12-11-24-22(27)20-8-5-13-28-20/h2-10,13-14,21H,11-12H2,1H3,(H,24,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	2.27E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Mixed type inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method				J Med Chem 54: 6514-30 (2011) Article DOI: 10.1021/jm200312v BindingDB Entry DOI: 10.7270/Q2G73F4P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM50125977 (CHEMBL3627897) Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2ccc3[nH]c(C)nc3c2)c(Cl)c1 |r| Show InChI InChI=1S/C26H21Cl2FN6O/c1-14-31-13-35(34-14)19-10-21(27)25(22(28)11-19)26(36)30-12-20(16-4-3-5-18(29)8-16)17-6-7-23-24(9-17)33-15(2)32-23/h3-11,13,20H,12H2,1-2H3,(H,30,36)(H,32,33)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human factor 10a using n-Acetyl-KPR-AFC as substrate preinubated for 30 mins followed by substrate addition measured after 1 hr by fluo...				J Med Chem 59: 1818-29 (2016) Article DOI: 10.1021/acs.jmedchem.5b01293 BindingDB Entry DOI: 10.7270/Q29Z96S8
					More data for this Ligand-Target Pair
Acetolactate synthase, chloroplastic (Arabidopsis thaliana)	BDBM50486241 (CHEBI:5869 | IMAZAQUIN) Show SMILES CC(C)C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(O)=O |c:5| Show InChI InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem	PDB Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nankai University Curated by ChEMBL					Assay Description Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase colorimetric assay				J Agric Food Chem 60: 8286-93 (2012) Article DOI: 10.1021/jf302206x BindingDB Entry DOI: 10.7270/Q2FX7DB2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetolactate synthase, chloroplastic (Arabidopsis thaliana)	BDBM50486245 (CHEMBL2230131) Show SMILES Cc1ccc(SSc2nc[nH]n2)cc1 Show InChI InChI=1S/C9H9N3S2/c1-7-2-4-8(5-3-7)13-14-9-10-6-11-12-9/h2-6H,1H3,(H,10,11,12)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	4.69E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nankai University Curated by ChEMBL					Assay Description Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase colorimetric assay				J Agric Food Chem 60: 8286-93 (2012) Article DOI: 10.1021/jf302206x BindingDB Entry DOI: 10.7270/Q2FX7DB2
					More data for this Ligand-Target Pair
Acetolactate synthase, chloroplastic (Arabidopsis thaliana)	BDBM50486244 (CHEMBL2229985) Show SMILES Cc1nc(SSc2ccccc2[N+]([O-])=O)n[nH]1 Show InChI InChI=1S/C9H8N4O2S2/c1-6-10-9(12-11-6)17-16-8-5-3-2-4-7(8)13(14)15/h2-5H,1H3,(H,10,11,12)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	5.57E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nankai University Curated by ChEMBL					Assay Description Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase colorimetric assay				J Agric Food Chem 60: 8286-93 (2012) Article DOI: 10.1021/jf302206x BindingDB Entry DOI: 10.7270/Q2FX7DB2
					More data for this Ligand-Target Pair
Acetolactate synthase, chloroplastic (Arabidopsis thaliana)	BDBM50486243 (MONOSULFURON ESTER) Show SMILES COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nccc(C)n1 Show InChI InChI=1S/C14H14N4O5S/c1-9-7-8-15-13(16-9)17-14(20)18-24(21,22)11-6-4-3-5-10(11)12(19)23-2/h3-8H,1-2H3,(H2,15,16,17,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	8.53E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nankai University Curated by ChEMBL					Assay Description Inhibition of Arabidopsis thaliana acetohydroxyacid synthase W574L mutant colorimetric assay				J Agric Food Chem 60: 8286-93 (2012) Article DOI: 10.1021/jf302206x BindingDB Entry DOI: 10.7270/Q2FX7DB2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pteridine reductase (Trypanosoma brucei brucei)	BDBM31795 (2-aminobenzimidazole deriv., 6) Show SMILES Cc1cccc(c1)-c1ccc2nc(N)[nH]c2c1 Show InChI InChI=1S/C14H13N3/c1-9-3-2-4-10(7-9)11-5-6-12-13(8-11)17-14(15)16-12/h2-8H,1H3,(H3,15,16,17)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	9.80E+3	-28.4	n/a	n/a	n/a	n/a	n/a	6.0	23
University of Dundee					Assay Description TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...				J Med Chem 52: 4454-65 (2009) Article DOI: 10.1021/jm900414x BindingDB Entry DOI: 10.7270/Q28050X3
					More data for this Ligand-Target Pair
Pteridine reductase (Trypanosoma brucei brucei)	BDBM31794 (2-aminobenzimidazole deriv., 4 | 5-Chloro-1H-benzo...) Show SMILES Nc1nc2ccc(Cl)cc2[nH]1 Show InChI InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	1.06E+4	-28.2	n/a	n/a	n/a	n/a	n/a	6.0	23
University of Dundee					Assay Description TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...				J Med Chem 52: 4454-65 (2009) Article DOI: 10.1021/jm900414x BindingDB Entry DOI: 10.7270/Q28050X3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pteridine reductase (Trypanosoma brucei brucei)	BDBM31791 (2-aminobenzothiazole deriv., 2) Show SMILES COC(=O)c1ccc2nc(N)sc2c1 Show InChI InChI=1S/C9H8N2O2S/c1-13-8(12)5-2-3-6-7(4-5)14-9(10)11-6/h2-4H,1H3,(H2,10,11)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	2.11E+4	-26.5	n/a	n/a	n/a	n/a	n/a	6.0	23
University of Dundee					Assay Description TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...				J Med Chem 52: 4454-65 (2009) Article DOI: 10.1021/jm900414x BindingDB Entry DOI: 10.7270/Q28050X3
					More data for this Ligand-Target Pair
Pteridine reductase (Trypanosoma brucei brucei)	BDBM31797 (2-aminobenzimidazole deriv., 8) Show SMILES Nc1nc2ccccc2n1CCc1ccccc1 Show InChI InChI=1S/C15H15N3/c16-15-17-13-8-4-5-9-14(13)18(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,16,17)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	2.39E+4	-26.2	n/a	n/a	n/a	n/a	n/a	6.0	23
University of Dundee					Assay Description TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...				J Med Chem 52: 4454-65 (2009) Article DOI: 10.1021/jm900414x BindingDB Entry DOI: 10.7270/Q28050X3
					More data for this Ligand-Target Pair				3D Structure (docked)
Acetolactate synthase, chloroplastic (Arabidopsis thaliana)	BDBM50486242 (CHEMBL2230130) Show SMILES S(Sc1ccccc1)c1nc[nH]n1 Show InChI InChI=1S/C8H7N3S2/c1-2-4-7(5-3-1)12-13-8-9-6-10-11-8/h1-6H,(H,9,10,11)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	2.45E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nankai University Curated by ChEMBL					Assay Description Inhibition of Arabidopsis thaliana acetohydroxyacid synthase W574L mutant colorimetric assay				J Agric Food Chem 60: 8286-93 (2012) Article DOI: 10.1021/jf302206x BindingDB Entry DOI: 10.7270/Q2FX7DB2
					More data for this Ligand-Target Pair
Acetolactate synthase, chloroplastic (Arabidopsis thaliana)	BDBM50486245 (CHEMBL2230131) Show SMILES Cc1ccc(SSc2nc[nH]n2)cc1 Show InChI InChI=1S/C9H9N3S2/c1-7-2-4-8(5-3-7)13-14-9-10-6-11-12-9/h2-6H,1H3,(H,10,11,12)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	2.57E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nankai University Curated by ChEMBL					Assay Description Inhibition of Arabidopsis thaliana acetohydroxyacid synthase W574L mutant colorimetric assay				J Agric Food Chem 60: 8286-93 (2012) Article DOI: 10.1021/jf302206x BindingDB Entry DOI: 10.7270/Q2FX7DB2
					More data for this Ligand-Target Pair
Acetolactate synthase, chloroplastic (Arabidopsis thaliana)	BDBM50486244 (CHEMBL2229985) Show SMILES Cc1nc(SSc2ccccc2[N+]([O-])=O)n[nH]1 Show InChI InChI=1S/C9H8N4O2S2/c1-6-10-9(12-11-6)17-16-8-5-3-2-4-7(8)13(14)15/h2-5H,1H3,(H,10,11,12)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	2.71E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nankai University Curated by ChEMBL					Assay Description Inhibition of Arabidopsis thaliana acetohydroxyacid synthase W574L mutant colorimetric assay				J Agric Food Chem 60: 8286-93 (2012) Article DOI: 10.1021/jf302206x BindingDB Entry DOI: 10.7270/Q2FX7DB2
					More data for this Ligand-Target Pair
Pteridine reductase (Trypanosoma brucei brucei)	BDBM31793 (2-aminobenzothiazole deriv., 3) Show SMILES Nc1nc2ccc(cc2s1)C(=O)N1CCCCC1 Show InChI InChI=1S/C13H15N3OS/c14-13-15-10-5-4-9(8-11(10)18-13)12(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H2,14,15)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	1.41E+5	-21.8	n/a	n/a	n/a	n/a	n/a	6.0	23
University of Dundee					Assay Description TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...				J Med Chem 52: 4454-65 (2009) Article DOI: 10.1021/jm900414x BindingDB Entry DOI: 10.7270/Q28050X3
					More data for this Ligand-Target Pair
Pteridine reductase (Trypanosoma brucei brucei)	BDBM31796 (2-aminobenzimidazole deriv., 7) Show SMILES CCn1c(N)nc2ccccc12 Show InChI InChI=1S/C9H11N3/c1-2-12-8-6-4-3-5-7(8)11-9(12)10/h3-6H,2H2,1H3,(H2,10,11)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	>2.00E+5	>-21.0	n/a	n/a	n/a	n/a	n/a	6.0	23
University of Dundee					Assay Description TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...				J Med Chem 52: 4454-65 (2009) Article DOI: 10.1021/jm900414x BindingDB Entry DOI: 10.7270/Q28050X3
					More data for this Ligand-Target Pair				3D Structure (docked)
Pteridine reductase (Trypanosoma brucei brucei)	BDBM7960 (1H-1,3-benzodiazol-2-amine | 2-Aminobenzimidazole ...) Show SMILES Nc1nc2ccccc2[nH]1 Show InChI InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	2.88E+5	-20.1	n/a	n/a	n/a	n/a	n/a	6.0	23
University of Dundee					Assay Description TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...				J Med Chem 52: 4454-65 (2009) Article DOI: 10.1021/jm900414x BindingDB Entry DOI: 10.7270/Q28050X3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetolactate synthase, chloroplastic (Arabidopsis thaliana)	BDBM50486241 (CHEBI:5869 | IMAZAQUIN) Show SMILES CC(C)C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(O)=O |c:5| Show InChI InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem	PDB Article PubMed	4.70E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nankai University Curated by ChEMBL					Assay Description Inhibition of Arabidopsis thaliana acetohydroxyacid synthase W574L mutant colorimetric assay				J Agric Food Chem 60: 8286-93 (2012) Article DOI: 10.1021/jf302206x BindingDB Entry DOI: 10.7270/Q2FX7DB2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Somatostatin receptor type 5 (Homo sapiens (Human))	BDBM50468144 (CHEMBL4286244) Show SMILES CC(C)n1cc(CN2CCC3(CN(C(=O)O3)c3ccc(cc3)C(O)=O)CC2)c2c(cccc12)C1CC1 Show InChI InChI=1S/C29H33N3O4/c1-19(2)31-17-22(26-24(20-6-7-20)4-3-5-25(26)31)16-30-14-12-29(13-15-30)18-32(28(35)36-29)23-10-8-21(9-11-23)27(33)34/h3-5,8-11,17,19-20H,6-7,12-16,18H2,1-2H3,(H,33,34)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins fol...				ACS Med Chem Lett 9: 1088-1093 (2018) Article DOI: 10.1021/acsmedchemlett.8b00306 BindingDB Entry DOI: 10.7270/Q2V127H3
					More data for this Ligand-Target Pair
Somatostatin receptor type 5 (Homo sapiens (Human))	BDBM50468136 (CHEMBL4287248) Show SMILES OC(=O)c1ccc(cc1)N1CC2(CCN(Cc3cc(Cl)c(c(c3)C3CC3)-c3ccc(F)cc3F)CC2)OC1=O |(21.02,-19.09,;21.18,-20.63,;22.58,-21.25,;19.93,-21.53,;20.1,-23.06,;18.86,-23.97,;17.45,-23.35,;17.28,-21.81,;18.53,-20.9,;16.22,-24.26,;14.73,-23.79,;13.83,-25.05,;13.06,-26.37,;11.51,-26.37,;10.73,-25.04,;9.19,-25.04,;8.42,-23.71,;6.88,-23.71,;6.11,-22.39,;4.58,-22.39,;6.86,-21.06,;8.41,-21.06,;9.2,-22.38,;9.17,-19.71,;9.17,-18.18,;10.5,-18.93,;6.09,-19.73,;6.85,-18.39,;6.08,-17.07,;4.54,-17.07,;3.77,-15.74,;3.76,-18.41,;4.55,-19.73,;3.79,-21.07,;11.51,-23.69,;13.06,-23.69,;14.75,-26.3,;16.22,-25.81,;17.47,-26.71,)| Show InChI InChI=1S/C30H27ClF2N2O4/c31-25-14-18(13-24(19-1-2-19)27(25)23-8-5-21(32)15-26(23)33)16-34-11-9-30(10-12-34)17-35(29(38)39-30)22-6-3-20(4-7-22)28(36)37/h3-8,13-15,19H,1-2,9-12,16-17H2,(H,36,37)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes				ACS Med Chem Lett 9: 1088-1093 (2018) Article DOI: 10.1021/acsmedchemlett.8b00306 BindingDB Entry DOI: 10.7270/Q2V127H3
					More data for this Ligand-Target Pair
Somatostatin receptor type 5 (Homo sapiens (Human))	BDBM50468160 (CHEMBL4293458) Show SMILES CC(C)n1cc(CN2CCC3(CN(C(=O)O3)c3ccc(cc3)C(O)=O)CC2)c2c(cccc12)-c1ccc(F)c(F)c1F Show InChI InChI=1S/C32H30F3N3O4/c1-19(2)37-17-21(27-23(4-3-5-26(27)37)24-10-11-25(33)29(35)28(24)34)16-36-14-12-32(13-15-36)18-38(31(41)42-32)22-8-6-20(7-9-22)30(39)40/h3-11,17,19H,12-16,18H2,1-2H3,(H,39,40)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes				ACS Med Chem Lett 9: 1088-1093 (2018) Article DOI: 10.1021/acsmedchemlett.8b00306 BindingDB Entry DOI: 10.7270/Q2V127H3
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50374938 (CHEMBL402163) Show SMILES [#6]S(=O)(=O)c1ccc(-c2noc(n2)-[#6@@H](-[#6]-[#6]-2-[#6]-[#6]-2)-[#6@H](-[#7])-[#6](\F)=[#6]-2/[#6]-[#6]-[#6]-[#6]-2)c(Cl)c1 |r| Show InChI InChI=1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/t16-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.210	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant DPP4 expressed in insect cell				Bioorg Med Chem Lett 18: 2409-13 (2008) Article DOI: 10.1016/j.bmcl.2008.02.050 BindingDB Entry DOI: 10.7270/Q2HD7WJ0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Somatostatin receptor type 5 (Homo sapiens (Human))	BDBM50468144 (CHEMBL4286244) Show SMILES CC(C)n1cc(CN2CCC3(CN(C(=O)O3)c3ccc(cc3)C(O)=O)CC2)c2c(cccc12)C1CC1 Show InChI InChI=1S/C29H33N3O4/c1-19(2)31-17-22(26-24(20-6-7-20)4-3-5-25(26)31)16-30-14-12-29(13-15-30)18-32(28(35)36-29)23-10-8-21(9-11-23)27(33)34/h3-5,8-11,17,19-20H,6-7,12-16,18H2,1-2H3,(H,33,34)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes				ACS Med Chem Lett 9: 1088-1093 (2018) Article DOI: 10.1021/acsmedchemlett.8b00306 BindingDB Entry DOI: 10.7270/Q2V127H3
					More data for this Ligand-Target Pair
Somatostatin receptor type 5 (Mus musculus)	BDBM123216 (US8742110, 3-1) Show SMILES CCOc1cc(CN2CCC3(CN(C(=O)O3)c3ccc(cc3)C(O)=O)CC2)cc(OCC)c1-c1ccc(F)cc1 Show InChI InChI=1S/C31H33FN2O6/c1-3-38-26-17-21(18-27(39-4-2)28(26)22-5-9-24(32)10-6-22)19-33-15-13-31(14-16-33)20-34(30(37)40-31)25-11-7-23(8-12-25)29(35)36/h5-12,17-18H,3-4,13-16,19-20H2,1-2H3,(H,35,36)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Antagonist activity at mouse SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins fol...				ACS Med Chem Lett 9: 1088-1093 (2018) Article DOI: 10.1021/acsmedchemlett.8b00306 BindingDB Entry DOI: 10.7270/Q2V127H3
					More data for this Ligand-Target Pair
Somatostatin receptor type 5 (Homo sapiens (Human))	BDBM50468146 (CHEMBL4285917) Show SMILES OC(=O)c1ccc(cc1)N1CC2(CCN(Cc3cc(c(Cl)cc3C3CC3)C(F)(F)F)CC2)OC1=O Show InChI InChI=1S/C25H24ClF3N2O4/c26-21-12-19(15-1-2-15)17(11-20(21)25(27,28)29)13-30-9-7-24(8-10-30)14-31(23(34)35-24)18-5-3-16(4-6-18)22(32)33/h3-6,11-12,15H,1-2,7-10,13-14H2,(H,32,33)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins fol...				ACS Med Chem Lett 9: 1088-1093 (2018) Article DOI: 10.1021/acsmedchemlett.8b00306 BindingDB Entry DOI: 10.7270/Q2V127H3
					More data for this Ligand-Target Pair
Somatostatin receptor type 5 (Homo sapiens (Human))	BDBM50468157 (CHEMBL4289661) Show SMILES CC(C)n1cc(CN2CCC3(CN(C(=O)O3)c3ccc(cc3)C(O)=O)CC2)c2c(ccnc12)-c1ccc(F)cc1 Show InChI InChI=1S/C31H31FN4O4/c1-20(2)35-18-23(27-26(11-14-33-28(27)35)21-3-7-24(32)8-4-21)17-34-15-12-31(13-16-34)19-36(30(39)40-31)25-9-5-22(6-10-25)29(37)38/h3-11,14,18,20H,12-13,15-17,19H2,1-2H3,(H,37,38)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes				ACS Med Chem Lett 9: 1088-1093 (2018) Article DOI: 10.1021/acsmedchemlett.8b00306 BindingDB Entry DOI: 10.7270/Q2V127H3
					More data for this Ligand-Target Pair

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