Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for assayid = 7 entry = 50016511   

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
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50150074 (2-Amino-4-(4-hydroxy-phenyl)-6-(1H-imidazol-2-ylme...) Show SMILES Nc1nc(SCc2ncc[nH]2)c(C#N)c(-c2ccc(O)cc2)c1C#N Show InChI InChI=1S/C17H12N6OS/c18-7-12-15(10-1-3-11(24)4-2-10)13(8-19)17(23-16(12)20)25-9-14-21-5-6-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	3.07E+3	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00099 BindingDB Entry DOI: 10.7270/Q23200WW
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50275499 (2-(4-fluorophenyl)-3-(4-pyridinyl)pyrazolo-[1,5-a]...) Show SMILES Fc1ccc(cc1)-c1nn2ccccc2c1-c1ccncc1 Show InChI InChI=1S/C18H12FN3/c19-15-6-4-14(5-7-15)18-17(13-8-10-20-11-9-13)16-3-1-2-12-22(16)21-18/h1-12H	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00099 BindingDB Entry DOI: 10.7270/Q23200WW
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM152260 (US8993552, 1F4 Compound 44) Show SMILES Cc1nn(nc1C(N)=O)-c1ccccc1 Show InChI InChI=1S/C10H10N4O/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,15)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	1.40E+5	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00099 BindingDB Entry DOI: 10.7270/Q23200WW
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50595372 (CHEMBL5195119) Show SMILES O=C(NCc1ccccc1)c1ccc2nonc2c1 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	2.20E+4	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00099 BindingDB Entry DOI: 10.7270/Q23200WW
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50520329 (CHEMBL4550896) Show SMILES O=C(Nc1ccc2ccccc2n1)c1ccco1 Show InChI InChI=1S/C14H10N2O2/c17-14(12-6-3-9-18-12)16-13-8-7-10-4-1-2-5-11(10)15-13/h1-9H,(H,15,16,17)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.23E+5	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00099 BindingDB Entry DOI: 10.7270/Q23200WW
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50207720 (CHEMBL3954022) Show SMILES Nc1ccc2nnc(-c3ccccc3)n2n1 Show InChI InChI=1S/C11H9N5/c12-9-6-7-10-13-14-11(16(10)15-9)8-4-2-1-3-5-8/h1-7H,(H2,12,15)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.20E+5	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00099 BindingDB Entry DOI: 10.7270/Q23200WW
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50595374 (CHEMBL5197070) Show SMILES CC(C)n1ncc2cc(cnc12)C(=O)NCc1ccco1 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	8.00E+4	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00099 BindingDB Entry DOI: 10.7270/Q23200WW
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50595375 (CHEMBL1573515) Show SMILES O=c1cc(NCc2ccccc2)nc2ccccn12 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.99E+5	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00099 BindingDB Entry DOI: 10.7270/Q23200WW
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50595376 (CHEMBL47633) Show SMILES Nc1nc(ns1)-c1ccccc1 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	6.07E+4	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00099 BindingDB Entry DOI: 10.7270/Q23200WW
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50595378 (CHEMBL5204663) Show SMILES Cn1c(=O)[nH]c2ccccc2c1=O Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.48E+5	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00099 BindingDB Entry DOI: 10.7270/Q23200WW
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50595379 (CHEMBL5193059) Show SMILES CC(C)NC(=O)c1cc([nH]n1)-c1ccccc1 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.96E+5	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00099 BindingDB Entry DOI: 10.7270/Q23200WW
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50595380 (BENZOGUANAMINE) Show SMILES Nc1nc(N)nc(n1)-c1ccccc1 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	1.07E+5	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00099 BindingDB Entry DOI: 10.7270/Q23200WW
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50595381 (CHEMBL5184937) Show SMILES Nc1nsc(n1)-c1ccc(Cl)cc1 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	4.50E+4	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00099 BindingDB Entry DOI: 10.7270/Q23200WW
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50595382 (CHEMBL5208068) Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)Nc1cccc(Cl)c1 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.93E+4	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00099 BindingDB Entry DOI: 10.7270/Q23200WW
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM6659 (1-phenyl-3-pyridin-2-ylurea | Diarylurea deriv. 14...) Show SMILES O=C(Nc1ccccc1)Nc1ccccn1 Show InChI InChI=1S/C12H11N3O/c16-12(14-10-6-2-1-3-7-10)15-11-8-4-5-9-13-11/h1-9H,(H2,13,14,15,16)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	4.33E+4	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00099 BindingDB Entry DOI: 10.7270/Q23200WW
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50595371 (CHEMBL5193006) Show SMILES Nc1nsc(n1)-c1ccccc1 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.08E+5	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00099 BindingDB Entry DOI: 10.7270/Q23200WW
					More data for this Ligand-Target Pair