BDBM50545320 CHEMBL4632626

SMILES: Nc1nc(nc2sc(nc12)-c1ccco1)N1CCC(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1

InChI Key: InChIKey=WWXRDVLUIBXDOU-UHFFFAOYSA-N

Data: 3 KI  1 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 4 hits for monomerid = 50545320   

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))	BDBM50545320 (CHEMBL4632626) Show SMILES Nc1nc(nc2sc(nc12)-c1ccco1)N1CCC(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1 Show InChI InChI=1S/C24H23N7O5S2/c25-20-19-22(37-21(27-19)16-5-3-11-36-16)29-24(28-20)30-9-7-14(8-10-30)12-26-18(32)13-31-23(33)15-4-1-2-6-17(15)38(31,34)35/h1-6,11,14H,7-10,12-13H2,(H,26,32)(H2,25,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	488	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))	BDBM50545320 (CHEMBL4632626) Show SMILES Nc1nc(nc2sc(nc12)-c1ccco1)N1CCC(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1 Show InChI InChI=1S/C24H23N7O5S2/c25-20-19-22(37-21(27-19)16-5-3-11-36-16)29-24(28-20)30-9-7-14(8-10-30)12-26-18(32)13-31-23(33)15-4-1-2-6-17(15)38(31,34)35/h1-6,11,14H,7-10,12-13H2,(H,26,32)(H2,25,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	1.67E+3	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))	BDBM50545320 (CHEMBL4632626) Show SMILES Nc1nc(nc2sc(nc12)-c1ccco1)N1CCC(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1 Show InChI InChI=1S/C24H23N7O5S2/c25-20-19-22(37-21(27-19)16-5-3-11-36-16)29-24(28-20)30-9-7-14(8-10-30)12-26-18(32)13-31-23(33)15-4-1-2-6-17(15)38(31,34)35/h1-6,11,14H,7-10,12-13H2,(H,26,32)(H2,25,28,29)	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))	BDBM50545320 (CHEMBL4632626) Show SMILES Nc1nc(nc2sc(nc12)-c1ccco1)N1CCC(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1 Show InChI InChI=1S/C24H23N7O5S2/c25-20-19-22(37-21(27-19)16-5-3-11-36-16)29-24(28-20)30-9-7-14(8-10-30)12-26-18(32)13-31-23(33)15-4-1-2-6-17(15)38(31,34)35/h1-6,11,14H,7-10,12-13H2,(H,26,32)(H2,25,28,29)	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