Compile Data Set for Download or QSAR

Found 71 hits Enz. Inhib. hit(s) with all data for entry = 50016336   

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 A1 (Homo sapiens (Human))	BDBM21220 ((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.40	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50263201 (CHEMBL4104819) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C41H40F3N7O6S/c42-41(43,44)27-12-8-11-26(19-27)29-30(32(53)23-9-4-3-5-10-23)36(45)58-35(29)24-13-15-25(16-14-24)39(56)47-18-7-2-1-6-17-46-37-31-38(49-21-48-37)51(22-50-31)40-34(55)33(54)28(20-52)57-40/h3-5,8-16,19,21-22,28,33-34,40,52,54-55H,1-2,6-7,17-18,20,45H2,(H,47,56)(H,46,48,49)/t28-,33-,34-,40-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	58	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594312 (CHEMBL5203917) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	110	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594313 (CHEMBL5205189) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	224	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594314 (CHEMBL5187085) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.24E+3	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594315 (CHEMBL5181245) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCC#Cc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	437	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594316 (CHEMBL5201533) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCC#Cc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	525	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594317 (CHEMBL5194272) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCC#Cc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	331	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594318 (CHEMBL5195260) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCc1ccc(CCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	550	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594319 (CHEMBL5197574) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)-c1cn(CCCCCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	33	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594320 (CHEMBL5177040) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)-c1cn(CCCCCCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	72	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594321 (CHEMBL5184225) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)-c1cn(CCCCCCCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	269	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594322 (CHEMBL5173303) Show SMILES Nc1sc(CCC(=O)NCCCCCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.07E+3	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594323 (CHEMBL5203535) Show SMILES Nc1sc(CCC(=O)NCCCCCCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.07E+3	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594324 (CHEMBL5202584) Show SMILES Nc1sc(CCC(=O)NCCCCCCCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.45E+3	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594325 (CHEMBL5178080) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CCCNC(=O)c4ccccc4)cc3)ncnc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	46	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594326 (CHEMBL5178142) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CCCCNC(=O)c4ccccc4)cc3)ncnc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	59	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594327 (CHEMBL5207277) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CCCCCNC(=O)c4ccccc4)cc3)ncnc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	158	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594328 (CHEMBL5172823) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(cc3)C#CCNC(=O)c3ccccc3)ncnc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	41	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594329 (CHEMBL5179664) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(cc3)C#CCCNC(=O)c3ccccc3)ncnc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	12	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594330 (CHEMBL5187670) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(cc3)C#CCCCNC(=O)c3ccccc3)ncnc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	62	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM21220 ((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	4.90	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50263201 (CHEMBL4104819) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C41H40F3N7O6S/c42-41(43,44)27-12-8-11-26(19-27)29-30(32(53)23-9-4-3-5-10-23)36(45)58-35(29)24-13-15-25(16-14-24)39(56)47-18-7-2-1-6-17-46-37-31-38(49-21-48-37)51(22-50-31)40-34(55)33(54)28(20-52)57-40/h3-5,8-16,19,21-22,28,33-34,40,52,54-55H,1-2,6-7,17-18,20,45H2,(H,47,56)(H,46,48,49)/t28-,33-,34-,40-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	933	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594312 (CHEMBL5203917) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.95E+3	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594313 (CHEMBL5205189) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594314 (CHEMBL5187085) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594315 (CHEMBL5181245) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCC#Cc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.41E+3	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594316 (CHEMBL5201533) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCC#Cc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.78E+3	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594317 (CHEMBL5194272) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCC#Cc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.82E+3	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594318 (CHEMBL5195260) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCc1ccc(CCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594319 (CHEMBL5197574) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)-c1cn(CCCCCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.41E+3	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594320 (CHEMBL5177040) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)-c1cn(CCCCCCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	4.47E+3	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594321 (CHEMBL5184225) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)-c1cn(CCCCCCCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594322 (CHEMBL5173303) Show SMILES Nc1sc(CCC(=O)NCCCCCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.05E+3	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594323 (CHEMBL5203535) Show SMILES Nc1sc(CCC(=O)NCCCCCCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594324 (CHEMBL5202584) Show SMILES Nc1sc(CCC(=O)NCCCCCCCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594325 (CHEMBL5178080) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CCCNC(=O)c4ccccc4)cc3)ncnc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	170	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594326 (CHEMBL5178142) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CCCCNC(=O)c4ccccc4)cc3)ncnc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	309	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594327 (CHEMBL5207277) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CCCCCNC(=O)c4ccccc4)cc3)ncnc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	851	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594328 (CHEMBL5172823) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(cc3)C#CCNC(=O)c3ccccc3)ncnc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	74	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594329 (CHEMBL5179664) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(cc3)C#CCCNC(=O)c3ccccc3)ncnc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	107	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50594330 (CHEMBL5187670) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(cc3)C#CCCCNC(=O)c3ccccc3)ncnc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	224	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM21220 ((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	4.80	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50263201 (CHEMBL4104819) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C41H40F3N7O6S/c42-41(43,44)27-12-8-11-26(19-27)29-30(32(53)23-9-4-3-5-10-23)36(45)58-35(29)24-13-15-25(16-14-24)39(56)47-18-7-2-1-6-17-46-37-31-38(49-21-48-37)51(22-50-31)40-34(55)33(54)28(20-52)57-40/h3-5,8-16,19,21-22,28,33-34,40,52,54-55H,1-2,6-7,17-18,20,45H2,(H,47,56)(H,46,48,49)/t28-,33-,34-,40-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	389	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50594312 (CHEMBL5203917) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	288	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50594316 (CHEMBL5201533) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCC#Cc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	741	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50594318 (CHEMBL5195260) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCc1ccc(CCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	363	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50594320 (CHEMBL5177040) Show SMILES Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)-c1cn(CCCCCCNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	72	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50594326 (CHEMBL5178142) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CCCCNC(=O)c4ccccc4)cc3)ncnc12 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	37	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM21220 ((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	4.80	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00320 BindingDB Entry DOI: 10.7270/Q2JQ151Q
					More data for this Ligand-Target Pair				3D Structure (crystal)

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