Compile Data Set for Download or QSAR

Found 9443 hits with Last Name = 'xu' and Initial = 'z'   

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
Serine/threonine-protein kinase ATR (Homo sapiens (Human))	BDBM412060 (2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)...) Show SMILES Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(CC1)C(=O)N1CCN(CC1)C1COC1 Show InChI InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37)	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE UniChem	Article PubMed	<0.150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114109 BindingDB Entry DOI: 10.7270/Q2XK8KKJ
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532486 (CHEMBL4564992) Show SMILES Cl.CN(CCOc1cc(COc2ccccc2)on1)C1CCCCC1 Show InChI InChI=1S/C19H26N2O3/c1-21(16-8-4-2-5-9-16)12-13-22-19-14-18(24-20-19)15-23-17-10-6-3-7-11-17/h3,6-7,10-11,14,16H,2,4-5,8-9,12-13,15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532486 (CHEMBL4564992) Show SMILES Cl.CN(CCOc1cc(COc2ccccc2)on1)C1CCCCC1 Show InChI InChI=1S/C19H26N2O3/c1-21(16-8-4-2-5-9-16)12-13-22-19-14-18(24-20-19)15-23-17-10-6-3-7-11-17/h3,6-7,10-11,14,16H,2,4-5,8-9,12-13,15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532506 (CHEMBL4536431) Show SMILES Cl.CN(CCOc1cc(COc2ccccc2)on1)C1CCCC1 Show InChI InChI=1S/C18H24N2O3/c1-20(15-7-5-6-8-15)11-12-21-18-13-17(23-19-18)14-22-16-9-3-2-4-10-16/h2-4,9-10,13,15H,5-8,11-12,14H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50268107 (CHEMBL485862 | CHEMBL500634 | N-(2-(2-phenyl-6-(4-...) Show SMILES CC(=O)NCCNc1nc(nc2[nH]c(cc12)C(=O)N1CCN(CCCc2ccccc2)CC1)-c1ccccc1 Show InChI InChI=1S/C30H35N7O2/c1-22(38)31-14-15-32-28-25-21-26(33-29(25)35-27(34-28)24-12-6-3-7-13-24)30(39)37-19-17-36(18-20-37)16-8-11-23-9-4-2-5-10-23/h2-7,9-10,12-13,21H,8,11,14-20H2,1H3,(H,31,38)(H2,32,33,34,35)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity against human adenosine A2B receptor				Eur J Med Chem 45: 3459-71 (2010) Article DOI: 10.1016/j.ejmech.2010.04.039 BindingDB Entry DOI: 10.7270/Q2K074GG
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532518 (CHEMBL4440420) Show SMILES Cl.CN(CCOc1cc(COc2cccc(Cl)c2)on1)C1CCCCC1 Show InChI InChI=1S/C19H25ClN2O3/c1-22(16-7-3-2-4-8-16)10-11-23-19-13-18(25-21-19)14-24-17-9-5-6-15(20)12-17/h5-6,9,12-13,16H,2-4,7-8,10-11,14H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532508 (CHEMBL4471576) Show SMILES Cl.CN(CCOc1cc(COc2cccc(F)c2)on1)C1CCCCC1 Show InChI InChI=1S/C19H25FN2O3/c1-22(16-7-3-2-4-8-16)10-11-23-19-13-18(25-21-19)14-24-17-9-5-6-15(20)12-17/h5-6,9,12-13,16H,2-4,7-8,10-11,14H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532518 (CHEMBL4440420) Show SMILES Cl.CN(CCOc1cc(COc2cccc(Cl)c2)on1)C1CCCCC1 Show InChI InChI=1S/C19H25ClN2O3/c1-22(16-7-3-2-4-8-16)10-11-23-19-13-18(25-21-19)14-24-17-9-5-6-15(20)12-17/h5-6,9,12-13,16H,2-4,7-8,10-11,14H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532506 (CHEMBL4536431) Show SMILES Cl.CN(CCOc1cc(COc2ccccc2)on1)C1CCCC1 Show InChI InChI=1S/C18H24N2O3/c1-20(15-7-5-6-8-15)11-12-21-18-13-17(23-19-18)14-22-16-9-3-2-4-10-16/h2-4,9-10,13,15H,5-8,11-12,14H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532508 (CHEMBL4471576) Show SMILES Cl.CN(CCOc1cc(COc2cccc(F)c2)on1)C1CCCCC1 Show InChI InChI=1S/C19H25FN2O3/c1-22(16-7-3-2-4-8-16)10-11-23-19-13-18(25-21-19)14-24-17-9-5-6-15(20)12-17/h5-6,9,12-13,16H,2-4,7-8,10-11,14H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50084621 (BMN 673 | Talazoparib) Show SMILES Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.580	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114109 BindingDB Entry DOI: 10.7270/Q2XK8KKJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532502 (CHEMBL4538923) Show SMILES Cl.CN1CCC[C@H]1COc1cc(COc2cccc(F)c2)on1 |r| Show InChI InChI=1S/C16H19FN2O3.ClH/c1-19-7-3-5-13(19)10-21-16-9-15(22-18-16)11-20-14-6-2-4-12(17)8-14;/h2,4,6,8-9,13H,3,5,7,10-11H2,1H3;1H/t13-;/m0./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532502 (CHEMBL4538923) Show SMILES Cl.CN1CCC[C@H]1COc1cc(COc2cccc(F)c2)on1 |r| Show InChI InChI=1S/C16H19FN2O3.ClH/c1-19-7-3-5-13(19)10-21-16-9-15(22-18-16)11-20-14-6-2-4-12(17)8-14;/h2,4,6,8-9,13H,3,5,7,10-11H2,1H3;1H/t13-;/m0./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532512 (CHEMBL4539105) Show SMILES Cl.CN(CCOc1cc(COc2ccccc2)on1)CC1CC1 Show InChI InChI=1S/C17H22N2O3/c1-19(12-14-7-8-14)9-10-20-17-11-16(22-18-17)13-21-15-5-3-2-4-6-15/h2-6,11,14H,7-10,12-13H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532512 (CHEMBL4539105) Show SMILES Cl.CN(CCOc1cc(COc2ccccc2)on1)CC1CC1 Show InChI InChI=1S/C17H22N2O3/c1-19(12-14-7-8-14)9-10-20-17-11-16(22-18-17)13-21-15-5-3-2-4-6-15/h2-6,11,14H,7-10,12-13H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50244440 (CHEMBL4065122) Show SMILES C[C@H]1CN(CCN1c1ccc(Nc2cc(cn(C)c2=O)-c2ccnc(N3CCn4c5CC(C)(C)Cc5cc4C3=O)c2CO)nc1)C1COC1 |r| Show InChI InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.114009 BindingDB Entry DOI: 10.7270/Q2ZK5MN1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A1 (Homo sapiens (Human))	BDBM21173 (1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1 Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity against human adenosine A1 receptor				Eur J Med Chem 45: 3459-71 (2010) Article DOI: 10.1016/j.ejmech.2010.04.039 BindingDB Entry DOI: 10.7270/Q2K074GG
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532507 (CHEMBL4593797) Show SMILES Cl.CN(CCOc1cc(COc2cccc(F)c2)on1)CC1CC1 Show InChI InChI=1S/C17H21FN2O3/c1-20(11-13-5-6-13)7-8-21-17-10-16(23-19-17)12-22-15-4-2-3-14(18)9-15/h2-4,9-10,13H,5-8,11-12H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532507 (CHEMBL4593797) Show SMILES Cl.CN(CCOc1cc(COc2cccc(F)c2)on1)CC1CC1 Show InChI InChI=1S/C17H21FN2O3/c1-20(11-13-5-6-13)7-8-21-17-10-16(23-19-17)12-22-15-4-2-3-14(18)9-15/h2-4,9-10,13H,5-8,11-12H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532489 (CHEMBL4434692) Show SMILES Cl.CN(CCOc1cc(COc2cccc(Cl)c2)on1)CC1CC1 Show InChI InChI=1S/C17H21ClN2O3/c1-20(11-13-5-6-13)7-8-21-17-10-16(23-19-17)12-22-15-4-2-3-14(18)9-15/h2-4,9-10,13H,5-8,11-12H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532489 (CHEMBL4434692) Show SMILES Cl.CN(CCOc1cc(COc2cccc(Cl)c2)on1)CC1CC1 Show InChI InChI=1S/C17H21ClN2O3/c1-20(11-13-5-6-13)7-8-21-17-10-16(23-19-17)12-22-15-4-2-3-14(18)9-15/h2-4,9-10,13H,5-8,11-12H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50086173 (CHEMBL17002 | N-(4-Acetyl-phenyl)-2-[4-(2,6-dioxo-...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C(C)=O)cc1 Show InChI InChI=1S/C27H29N5O5/c1-4-14-31-25-23(26(35)32(15-5-2)27(31)36)29-24(30-25)19-8-12-21(13-9-19)37-16-22(34)28-20-10-6-18(7-11-20)17(3)33/h6-13H,4-5,14-16H2,1-3H3,(H,28,34)(H,29,30)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	1.39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity against human adenosine A2B receptor				Eur J Med Chem 45: 3459-71 (2010) Article DOI: 10.1016/j.ejmech.2010.04.039 BindingDB Entry DOI: 10.7270/Q2K074GG
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532503 (CHEMBL4458060) Show SMILES Cl.CN1CCC[C@H]1COc1cc(COc2cccc(Cl)c2)on1 |r| Show InChI InChI=1S/C16H19ClN2O3.ClH/c1-19-7-3-5-13(19)10-21-16-9-15(22-18-16)11-20-14-6-2-4-12(17)8-14;/h2,4,6,8-9,13H,3,5,7,10-11H2,1H3;1H/t13-;/m0./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532521 (CHEMBL4524740) Show SMILES Cl.Fc1cccc(OCc2cc(OC[C@@H]3CCCN3)no2)c1 |r| Show InChI InChI=1S/C15H17FN2O3.ClH/c16-11-3-1-5-13(7-11)19-10-14-8-15(18-21-14)20-9-12-4-2-6-17-12;/h1,3,5,7-8,12,17H,2,4,6,9-10H2;1H/t12-;/m0./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50446130 (AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...) Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23 Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114109 BindingDB Entry DOI: 10.7270/Q2XK8KKJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532503 (CHEMBL4458060) Show SMILES Cl.CN1CCC[C@H]1COc1cc(COc2cccc(Cl)c2)on1 |r| Show InChI InChI=1S/C16H19ClN2O3.ClH/c1-19-7-3-5-13(19)10-21-16-9-15(22-18-16)11-20-14-6-2-4-12(17)8-14;/h2,4,6,8-9,13H,3,5,7,10-11H2,1H3;1H/t13-;/m0./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532521 (CHEMBL4524740) Show SMILES Cl.Fc1cccc(OCc2cc(OC[C@@H]3CCCN3)no2)c1 |r| Show InChI InChI=1S/C15H17FN2O3.ClH/c16-11-3-1-5-13(7-11)19-10-14-8-15(18-21-14)20-9-12-4-2-6-17-12;/h1,3,5,7-8,12,17H,2,4,6,9-10H2;1H/t12-;/m0./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50244440 (CHEMBL4065122) Show SMILES C[C@H]1CN(CCN1c1ccc(Nc2cc(cn(C)c2=O)-c2ccnc(N3CCn4c5CC(C)(C)Cc5cc4C3=O)c2CO)nc1)C1COC1 |r| Show InChI InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.114009 BindingDB Entry DOI: 10.7270/Q2ZK5MN1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Vasopressin V2 receptor (Homo sapiens (Human))	BDBM35723 (CHEMBL344159 | N-[4-(7-Chloro-5-hydroxy-2,3,4,5-te...) Show SMILES Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc23)c(C)c1 Show InChI InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00011 BindingDB Entry DOI: 10.7270/Q29C72HD
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532505 (CHEMBL4535404) Show SMILES Cl.CN(CCOc1cc(COc2ccccc2)on1)C1CCC1 Show InChI InChI=1S/C17H22N2O3/c1-19(14-6-5-7-14)10-11-20-17-12-16(22-18-17)13-21-15-8-3-2-4-9-15/h2-4,8-9,12,14H,5-7,10-11,13H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532505 (CHEMBL4535404) Show SMILES Cl.CN(CCOc1cc(COc2ccccc2)on1)C1CCC1 Show InChI InChI=1S/C17H22N2O3/c1-19(14-6-5-7-14)10-11-20-17-12-16(22-18-17)13-21-15-8-3-2-4-9-15/h2-4,8-9,12,14H,5-7,10-11,13H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50086170 ((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.97	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity against human adenosine A2B receptor				Eur J Med Chem 45: 3459-71 (2010) Article DOI: 10.1016/j.ejmech.2010.04.039 BindingDB Entry DOI: 10.7270/Q2K074GG
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50086165 (2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1 Show InChI InChI=1S/C25H26IN5O4/c1-3-13-30-23-21(24(33)31(14-4-2)25(30)34)28-22(29-23)16-5-11-19(12-6-16)35-15-20(32)27-18-9-7-17(26)8-10-18/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity against human adenosine A2B receptor				Eur J Med Chem 45: 3459-71 (2010) Article DOI: 10.1016/j.ejmech.2010.04.039 BindingDB Entry DOI: 10.7270/Q2K074GG
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM35229 (3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...) Show SMILES CNCCCN1c2ccccc2CCc2ccccc12 Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells measured after 30 mins				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM35229 (3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...) Show SMILES CNCCCN1c2ccccc2CCc2ccccc12 Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells measured after 30 mins				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532516 (CHEMBL4460187) Show SMILES OC(=O)C(F)(F)F.Clc1cccc(OCc2cc(OC[C@@H]3CCCN3)no2)c1 |r| Show InChI InChI=1S/C15H17ClN2O3.C2HF3O2/c16-11-3-1-5-13(7-11)19-10-14-8-15(18-21-14)20-9-12-4-2-6-17-12;3-2(4,5)1(6)7/h1,3,5,7-8,12,17H,2,4,6,9-10H2;(H,6,7)/t12-;/m0./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532516 (CHEMBL4460187) Show SMILES OC(=O)C(F)(F)F.Clc1cccc(OCc2cc(OC[C@@H]3CCCN3)no2)c1 |r| Show InChI InChI=1S/C15H17ClN2O3.C2HF3O2/c16-11-3-1-5-13(7-11)19-10-14-8-15(18-21-14)20-9-12-4-2-6-17-12;3-2(4,5)1(6)7/h1,3,5,7-8,12,17H,2,4,6,9-10H2;(H,6,7)/t12-;/m0./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532493 (CHEMBL4533250) Show SMILES Cl.Clc1ccccc1OCc1cc(OC[C@@H]2CCCN2)no1 |r| Show InChI InChI=1S/C15H17ClN2O3.ClH/c16-13-5-1-2-6-14(13)19-10-12-8-15(18-21-12)20-9-11-4-3-7-17-11;/h1-2,5-6,8,11,17H,3-4,7,9-10H2;1H/t11-;/m0./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532493 (CHEMBL4533250) Show SMILES Cl.Clc1ccccc1OCc1cc(OC[C@@H]2CCCN2)no1 |r| Show InChI InChI=1S/C15H17ClN2O3.ClH/c16-13-5-1-2-6-14(13)19-10-12-8-15(18-21-12)20-9-11-4-3-7-17-11;/h1-2,5-6,8,11,17H,3-4,7,9-10H2;1H/t11-;/m0./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532515 (CHEMBL4470605) Show SMILES Cl.Brc1cccc(OCc2cc(OC[C@@H]3CCCN3)no2)c1 |r| Show InChI InChI=1S/C15H17BrN2O3.ClH/c16-11-3-1-5-13(7-11)19-10-14-8-15(18-21-14)20-9-12-4-2-6-17-12;/h1,3,5,7-8,12,17H,2,4,6,9-10H2;1H/t12-;/m0./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532515 (CHEMBL4470605) Show SMILES Cl.Brc1cccc(OCc2cc(OC[C@@H]3CCCN3)no2)c1 |r| Show InChI InChI=1S/C15H17BrN2O3.ClH/c16-11-3-1-5-13(7-11)19-10-14-8-15(18-21-14)20-9-12-4-2-6-17-12;/h1,3,5,7-8,12,17H,2,4,6,9-10H2;1H/t12-;/m0./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM209932 (2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-...) Show SMILES C[C@@]1(CCCN1)c1nc2c(cccc2[nH]1)C(N)=O Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	3.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114109 BindingDB Entry DOI: 10.7270/Q2XK8KKJ
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532513 (CHEMBL4579980) Show SMILES Cl.CN1CCC[C@H]1COc1cc(COc2ccccc2)on1 |r| Show InChI InChI=1S/C16H20N2O3.ClH/c1-18-9-5-6-13(18)11-20-16-10-15(21-17-16)12-19-14-7-3-2-4-8-14;/h2-4,7-8,10,13H,5-6,9,11-12H2,1H3;1H/t13-;/m0./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532513 (CHEMBL4579980) Show SMILES Cl.CN1CCC[C@H]1COc1cc(COc2ccccc2)on1 |r| Show InChI InChI=1S/C16H20N2O3.ClH/c1-18-9-5-6-13(18)11-20-16-10-15(21-17-16)12-19-14-7-3-2-4-8-14;/h2-4,7-8,10,13H,5-6,9,11-12H2,1H3;1H/t13-;/m0./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50190709 (8-(4-(4-benzylpiperazin-1-ylsulfonyl)phenyl)-1-pro...) Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C25H28N6O4S/c1-2-12-31-24(32)21-23(28-25(31)33)27-22(26-21)19-8-10-20(11-9-19)36(34,35)30-15-13-29(14-16-30)17-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,26,27)(H,28,33)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity against human adenosine A2B receptor				Eur J Med Chem 45: 3459-71 (2010) Article DOI: 10.1016/j.ejmech.2010.04.039 BindingDB Entry DOI: 10.7270/Q2K074GG
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532501 (CHEMBL4452090) Show SMILES Cl.CCNCCOc1cc(COc2ccccc2)on1 Show InChI InChI=1S/C14H18N2O3/c1-2-15-8-9-17-14-10-13(19-16-14)11-18-12-6-4-3-5-7-12/h3-7,10,15H,2,8-9,11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532501 (CHEMBL4452090) Show SMILES Cl.CCNCCOc1cc(COc2ccccc2)on1 Show InChI InChI=1S/C14H18N2O3/c1-2-15-8-9-17-14-10-13(19-16-14)11-18-12-6-4-3-5-7-12/h3-7,10,15H,2,8-9,11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Vasopressin V2 receptor (Homo sapiens (Human))	BDBM50604776 (CHEMBL5207224) Show SMILES Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NCCC(=O)N3CCOCC3)c3cc(Cl)ccc23)c(C)c1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00011 BindingDB Entry DOI: 10.7270/Q29C72HD
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532497 (CHEMBL4447015) Show SMILES Cl.Cc1cccc(OCc2cc(OC[C@@H]3CCCN3)no2)c1 |r| Show InChI InChI=1S/C16H20N2O3.ClH/c1-12-4-2-6-14(8-12)19-11-15-9-16(18-21-15)20-10-13-5-3-7-17-13;/h2,4,6,8-9,13,17H,3,5,7,10-11H2,1H3;1H/t13-;/m0./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50532497 (CHEMBL4447015) Show SMILES Cl.Cc1cccc(OCc2cc(OC[C@@H]3CCCN3)no2)c1 |r| Show InChI InChI=1S/C16H20N2O3.ClH/c1-12-4-2-6-14(8-12)19-11-15-9-16(18-21-15)20-10-13-5-3-7-17-13;/h2,4,6,8-9,13,17H,3,5,7,10-11H2,1H3;1H/t13-;/m0./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay				J Med Chem 59: 6329-43 (2016) Article DOI: 10.1021/acs.jmedchem.6b00571 BindingDB Entry DOI: 10.7270/Q2K93C14
					More data for this Ligand-Target Pair

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