BDBM50453671 CHEMBL2113701

SMILES: [H][C@]12OC(=S)O[C@@]1([H])[C@@H](O[C@@H]2C(=O)NC)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12

InChI Key: InChIKey=PWCUFBYAXYFCHR-IPJQOSJUSA-N

Data: 3 KI

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 3 hits for monomerid = 50453671   

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 and A3 (Rattus norvegicus)	BDBM50453671 (CHEMBL2113701) Show SMILES [H][C@]12OC(=S)O[C@@]1([H])[C@@H](O[C@@H]2C(=O)NC)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H16ClIN6O4S/c1-22-16(28)12-11-13(31-19(32)30-11)17(29-12)27-7-24-10-14(25-18(20)26-15(10)27)23-6-8-3-2-4-9(21)5-8/h2-5,7,11-13,17H,6H2,1H3,(H,22,28)(H,23,25,26)/t11-,12+,13-,17-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity against adenosine A3 receptor from rat brain.				J Med Chem 38: 1720-35 (1995) BindingDB Entry DOI: 10.7270/Q21Z453H
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50453671 (CHEMBL2113701) Show SMILES [H][C@]12OC(=S)O[C@@]1([H])[C@@H](O[C@@H]2C(=O)NC)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H16ClIN6O4S/c1-22-16(28)12-11-13(31-19(32)30-11)17(29-12)27-7-24-10-14(25-18(20)26-15(10)27)23-6-8-3-2-4-9(21)5-8/h2-5,7,11-13,17H,6H2,1H3,(H,22,28)(H,23,25,26)/t11-,12+,13-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	179	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity against adenosine A1 receptor from rat brain.				J Med Chem 38: 1720-35 (1995) BindingDB Entry DOI: 10.7270/Q21Z453H
					More data for this Ligand-Target Pair
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50453671 (CHEMBL2113701) Show SMILES [H][C@]12OC(=S)O[C@@]1([H])[C@@H](O[C@@H]2C(=O)NC)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r| Show InChI InChI=1S/C19H16ClIN6O4S/c1-22-16(28)12-11-13(31-19(32)30-11)17(29-12)27-7-24-10-14(25-18(20)26-15(10)27)23-6-8-3-2-4-9(21)5-8/h2-5,7,11-13,17H,6H2,1H3,(H,22,28)(H,23,25,26)/t11-,12+,13-,17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	871	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity against adenosine A2A receptor from rat brain.				J Med Chem 38: 1720-35 (1995) BindingDB Entry DOI: 10.7270/Q21Z453H
					More data for this Ligand-Target Pair