BDBM50545314 CHEMBL4643397

SMILES: Nc1nc(NCCN2CCN(CC2)c2ccc(cc2)S(N)(=O)=O)nc2sc(nc12)-c1ccco1

InChI Key: InChIKey=DBSSNIVKOMKZGN-UHFFFAOYSA-N

Data: 3 KI  2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50545314   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50545314 (CHEMBL4643397) Show SMILES Nc1nc(NCCN2CCN(CC2)c2ccc(cc2)S(N)(=O)=O)nc2sc(nc12)-c1ccco1 Show InChI InChI=1S/C21H24N8O3S2/c22-18-17-20(33-19(25-17)16-2-1-13-32-16)27-21(26-18)24-7-8-28-9-11-29(12-10-28)14-3-5-15(6-4-14)34(23,30)31/h1-6,13H,7-12H2,(H2,23,30,31)(H3,22,24,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	86	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Displacement of [3H]ZM241383 from human A2AR expressed in CHO cells by competitive binding assay				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50545314 (CHEMBL4643397) Show SMILES Nc1nc(NCCN2CCN(CC2)c2ccc(cc2)S(N)(=O)=O)nc2sc(nc12)-c1ccco1 Show InChI InChI=1S/C21H24N8O3S2/c22-18-17-20(33-19(25-17)16-2-1-13-32-16)27-21(26-18)24-7-8-28-9-11-29(12-10-28)14-3-5-15(6-4-14)34(23,30)31/h1-6,13H,7-12H2,(H2,23,30,31)(H3,22,24,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	89	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells by competitive binding assay				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50545314 (CHEMBL4643397) Show SMILES Nc1nc(NCCN2CCN(CC2)c2ccc(cc2)S(N)(=O)=O)nc2sc(nc12)-c1ccco1 Show InChI InChI=1S/C21H24N8O3S2/c22-18-17-20(33-19(25-17)16-2-1-13-32-16)27-21(26-18)24-7-8-28-9-11-29(12-10-28)14-3-5-15(6-4-14)34(23,30)31/h1-6,13H,7-12H2,(H2,23,30,31)(H3,22,24,26,27)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Displacement of [3H]AB-MEGA from human A3R expressed in CHO cells by competitive binding assay				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair
Adenosine receptors; A2a & A2b (Homo sapiens (Human))	BDBM50545314 (CHEMBL4643397) Show SMILES Nc1nc(NCCN2CCN(CC2)c2ccc(cc2)S(N)(=O)=O)nc2sc(nc12)-c1ccco1 Show InChI InChI=1S/C21H24N8O3S2/c22-18-17-20(33-19(25-17)16-2-1-13-32-16)27-21(26-18)24-7-8-28-9-11-29(12-10-28)14-3-5-15(6-4-14)34(23,30)31/h1-6,13H,7-12H2,(H2,23,30,31)(H3,22,24,26,27)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	0.340	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Inverse agonist activity at human A2B receptor expressed in CHO cells assessed as reduction in cAMP level				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair
Adenosine receptors; A2a & A2b (Homo sapiens (Human))	BDBM50545314 (CHEMBL4643397) Show SMILES Nc1nc(NCCN2CCN(CC2)c2ccc(cc2)S(N)(=O)=O)nc2sc(nc12)-c1ccco1 Show InChI InChI=1S/C21H24N8O3S2/c22-18-17-20(33-19(25-17)16-2-1-13-32-16)27-21(26-18)24-7-8-28-9-11-29(12-10-28)14-3-5-15(6-4-14)34(23,30)31/h1-6,13H,7-12H2,(H2,23,30,31)(H3,22,24,26,27)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Inhibition of human A2B receptor expressed in CHO cells assessed as reduction in cAMP production				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair