BDBM50534179 CHEMBL4483392

SMILES: Cn1c2nc3CN(Cc4csc(n4)-c4cccc(Cl)c4)CCn3c2c(=O)n(C)c1=O

InChI Key: InChIKey=JFIAUWNUIUKPBJ-UHFFFAOYSA-N

Data: 6 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 8 hits for monomerid = 50534179   

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 A1 (Homo sapiens (Human))	BDBM50534179 (CHEMBL4483392) Show SMILES Cn1c2nc3CN(Cc4csc(n4)-c4cccc(Cl)c4)CCn3c2c(=O)n(C)c1=O Show InChI InChI=1S/C20H19ClN6O2S/c1-24-17-16(19(28)25(2)20(24)29)27-7-6-26(10-15(27)23-17)9-14-11-30-18(22-14)12-4-3-5-13(21)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	73	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from human A1 receptor expressed in CHO cell membrane by liquid scintillation counting method				Bioorg Med Chem 24: 5462-5480 (2016) Article DOI: 10.1016/j.bmc.2016.09.003
					More data for this Ligand-Target Pair
Adenosine receptor A2a and A3 (Rattus norvegicus (rat))	BDBM50534179 (CHEMBL4483392) Show SMILES Cn1c2nc3CN(Cc4csc(n4)-c4cccc(Cl)c4)CCn3c2c(=O)n(C)c1=O Show InChI InChI=1S/C20H19ClN6O2S/c1-24-17-16(19(28)25(2)20(24)29)27-7-6-26(10-15(27)23-17)9-14-11-30-18(22-14)12-4-3-5-13(21)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method				Bioorg Med Chem 24: 5462-5480 (2016) Article DOI: 10.1016/j.bmc.2016.09.003
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50534179 (CHEMBL4483392) Show SMILES Cn1c2nc3CN(Cc4csc(n4)-c4cccc(Cl)c4)CCn3c2c(=O)n(C)c1=O Show InChI InChI=1S/C20H19ClN6O2S/c1-24-17-16(19(28)25(2)20(24)29)27-7-6-26(10-15(27)23-17)9-14-11-30-18(22-14)12-4-3-5-13(21)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	363	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]MSX from human A2A receptor measured after 30 mins by liquid scintillation counting method				Bioorg Med Chem 24: 5462-5480 (2016) Article DOI: 10.1016/j.bmc.2016.09.003
					More data for this Ligand-Target Pair
Adenosine receptor (Rattus norvegicus (rat))	BDBM50534179 (CHEMBL4483392) Show SMILES Cn1c2nc3CN(Cc4csc(n4)-c4cccc(Cl)c4)CCn3c2c(=O)n(C)c1=O Show InChI InChI=1S/C20H19ClN6O2S/c1-24-17-16(19(28)25(2)20(24)29)27-7-6-26(10-15(27)23-17)9-14-11-30-18(22-14)12-4-3-5-13(21)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	437	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from A1 receptor in rat brain cortex membranes by liquid scintillation counting method				Bioorg Med Chem 24: 5462-5480 (2016) Article DOI: 10.1016/j.bmc.2016.09.003
					More data for this Ligand-Target Pair
Adenosine receptors; A2a & A2b (Homo sapiens (Human))	BDBM50534179 (CHEMBL4483392) Show SMILES Cn1c2nc3CN(Cc4csc(n4)-c4cccc(Cl)c4)CCn3c2c(=O)n(C)c1=O Show InChI InChI=1S/C20H19ClN6O2S/c1-24-17-16(19(28)25(2)20(24)29)27-7-6-26(10-15(27)23-17)9-14-11-30-18(22-14)12-4-3-5-13(21)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]PSB-603 from human A2B receptor expressed in CHO cell membrane				Bioorg Med Chem 24: 5462-5480 (2016) Article DOI: 10.1016/j.bmc.2016.09.003
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50534179 (CHEMBL4483392) Show SMILES Cn1c2nc3CN(Cc4csc(n4)-c4cccc(Cl)c4)CCn3c2c(=O)n(C)c1=O Show InChI InChI=1S/C20H19ClN6O2S/c1-24-17-16(19(28)25(2)20(24)29)27-7-6-26(10-15(27)23-17)9-14-11-30-18(22-14)12-4-3-5-13(21)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control				Bioorg Med Chem 24: 5462-5480 (2016) Article DOI: 10.1016/j.bmc.2016.09.003
					More data for this Ligand-Target Pair
Amine oxidase (flavin-containing) A (Homo sapiens (Human))	BDBM50534179 (CHEMBL4483392) Show SMILES Cn1c2nc3CN(Cc4csc(n4)-c4cccc(Cl)c4)CCn3c2c(=O)n(C)c1=O Show InChI InChI=1S/C20H19ClN6O2S/c1-24-17-16(19(28)25(2)20(24)29)27-7-6-26(10-15(27)23-17)9-14-11-30-18(22-14)12-4-3-5-13(21)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine ...				Bioorg Med Chem 24: 5462-5480 (2016) Article DOI: 10.1016/j.bmc.2016.09.003
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50534179 (CHEMBL4483392) Show SMILES Cn1c2nc3CN(Cc4csc(n4)-c4cccc(Cl)c4)CCn3c2c(=O)n(C)c1=O Show InChI InChI=1S/C20H19ClN6O2S/c1-24-17-16(19(28)25(2)20(24)29)27-7-6-26(10-15(27)23-17)9-14-11-30-18(22-14)12-4-3-5-13(21)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine ...				Bioorg Med Chem 24: 5462-5480 (2016) Article DOI: 10.1016/j.bmc.2016.09.003
					More data for this Ligand-Target Pair