BDBM50517290 CHEMBL4554295

SMILES: [H][C@]12C[C@@]1(CCl)[C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12

InChI Key: InChIKey=KVDBXTJKVCKWRR-UZXPACTOSA-N

Data: 8 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 8 hits for monomerid = 50517290   

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 A1 receptor (Mus musculus)	BDBM50517290 (CHEMBL4554295) Show SMILES [H][C@]12C[C@@]1(CCl)[C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12 |r| Show InChI InChI=1S/C21H28ClN5O2/c22-8-21-7-13(21)16(17(28)18(21)29)27-10-25-15-19(23-9-24-20(15)27)26-14(11-3-1-4-11)12-5-2-6-12/h9-14,16-18,28-29H,1-8H2,(H,23,24,26)/t13-,16-,17+,18+,21+/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation pr...				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50517290 (CHEMBL4554295) Show SMILES [H][C@]12C[C@@]1(CCl)[C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12 |r| Show InChI InChI=1S/C21H28ClN5O2/c22-8-21-7-13(21)16(17(28)18(21)29)27-10-25-15-19(23-9-24-20(15)27)26-14(11-3-1-4-11)12-5-2-6-12/h9-14,16-18,28-29H,1-8H2,(H,23,24,26)/t13-,16-,17+,18+,21+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	33	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation pr...				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Mus musculus)	BDBM50517290 (CHEMBL4554295) Show SMILES [H][C@]12C[C@@]1(CCl)[C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12 |r| Show InChI InChI=1S/C21H28ClN5O2/c22-8-21-7-13(21)16(17(28)18(21)29)27-10-25-15-19(23-9-24-20(15)27)26-14(11-3-1-4-11)12-5-2-6-12/h9-14,16-18,28-29H,1-8H2,(H,23,24,26)/t13-,16-,17+,18+,21+/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	934	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from mouse A3A adenosine receptor expressed in CHO cell membranes after ...				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM50517290 (CHEMBL4554295) Show SMILES [H][C@]12C[C@@]1(CCl)[C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12 |r| Show InChI InChI=1S/C21H28ClN5O2/c22-8-21-7-13(21)16(17(28)18(21)29)27-10-25-15-19(23-9-24-20(15)27)26-14(11-3-1-4-11)12-5-2-6-12/h9-14,16-18,28-29H,1-8H2,(H,23,24,26)/t13-,16-,17+,18+,21+/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.17E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Inhibition of sigma receptor 2 (unknown origin)				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50517290 (CHEMBL4554295) Show SMILES [H][C@]12C[C@@]1(CCl)[C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12 |r| Show InChI InChI=1S/C21H28ClN5O2/c22-8-21-7-13(21)16(17(28)18(21)29)27-10-25-15-19(23-9-24-20(15)27)26-14(11-3-1-4-11)12-5-2-6-12/h9-14,16-18,28-29H,1-8H2,(H,23,24,26)/t13-,16-,17+,18+,21+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Inhibition of sigma receptor 1 (unknown origin)				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50517290 (CHEMBL4554295) Show SMILES [H][C@]12C[C@@]1(CCl)[C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12 |r| Show InChI InChI=1S/C21H28ClN5O2/c22-8-21-7-13(21)16(17(28)18(21)29)27-10-25-15-19(23-9-24-20(15)27)26-14(11-3-1-4-11)12-5-2-6-12/h9-14,16-18,28-29H,1-8H2,(H,23,24,26)/t13-,16-,17+,18+,21+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.01E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Inhibition of 5HT2B (unknown origin)				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662
					More data for this Ligand-Target Pair
Translocator protein (Homo sapiens (Human))	BDBM50517290 (CHEMBL4554295) Show SMILES [H][C@]12C[C@@]1(CCl)[C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12 |r| Show InChI InChI=1S/C21H28ClN5O2/c22-8-21-7-13(21)16(17(28)18(21)29)27-10-25-15-19(23-9-24-20(15)27)26-14(11-3-1-4-11)12-5-2-6-12/h9-14,16-18,28-29H,1-8H2,(H,23,24,26)/t13-,16-,17+,18+,21+/m1/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.02E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Inhibition of TSPO (unknown origin)				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor (Homo sapiens)	BDBM50517290 (CHEMBL4554295) Show SMILES [H][C@]12C[C@@]1(CCl)[C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC(C3CCC3)C3CCC3)ncnc12 |r| Show InChI InChI=1S/C21H28ClN5O2/c22-8-21-7-13(21)16(17(28)18(21)29)27-10-25-15-19(23-9-24-20(15)27)26-14(11-3-1-4-11)12-5-2-6-12/h9-14,16-18,28-29H,1-8H2,(H,23,24,26)/t13-,16-,17+,18+,21+/m1/s1	PDB MMDB B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical College of Wisconsin Curated by ChEMBL					Assay Description Inhibition of alpha2a receptor (unknown origin)				J Med Chem 62: 1502-1522 (2019) Article DOI: 10.1021/acs.jmedchem.8b01662
					More data for this Ligand-Target Pair