BDBM50520502 CHEMBL4447903

SMILES: CNC(=O)O[C@@H](CC(C)C)c1nc(cs1)[C@H]1OC(=O)C\C=C\C(\C)=C\[C@@H](O)[C@@H](C)\C=C(\C)/C=C(/C)\C=C\[C@@H](O)[C@H](C)[C@H](O)\C(C)=C\C=C\[C@@H]1C

InChI Key: InChIKey=TVOXGUCNTJQSOX-YXKAYWIHSA-N

Data: 1 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 3 hits for monomerid = 50520502   

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 A3 (Homo sapiens (Human))	BDBM50520502 (CHEMBL4447903) Show SMILES CNC(=O)O[C@@H](CC(C)C)c1nc(cs1)[C@H]1OC(=O)C\C=C\C(\C)=C\[C@@H](O)[C@@H](C)\C=C(\C)/C=C(/C)\C=C\[C@@H](O)[C@H](C)[C@H](O)\C(C)=C\C=C\[C@@H]1C |r,t:21,24,30,33,36,45,47| Show InChI InChI=1S/C40H58N2O7S/c1-24(2)19-35(48-40(47)41-10)39-42-32(23-50-39)38-29(7)15-12-14-28(6)37(46)31(9)33(43)18-17-26(4)20-27(5)21-30(8)34(44)22-25(3)13-11-16-36(45)49-38/h11-15,17-18,20-24,29-31,33-35,37-38,43-44,46H,16,19H2,1-10H3,(H,41,47)/b13-11+,15-12+,18-17+,25-22+,26-20-,27-21-,28-14+/t29-,30-,31-,33+,34+,35-,37+,38-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.38E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£t Bonn Curated by ChEMBL					Assay Description Displacement of [3H]PSB-11 from human A3 adenosine receptor expressed in CHO cell membranes incubated for 60 mins by liquid scintillation counting me...				J Med Chem 63: 1684-1698 (2020) Article DOI: 10.1021/acs.jmedchem.9b01887
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM50520502 (CHEMBL4447903) Show SMILES CNC(=O)O[C@@H](CC(C)C)c1nc(cs1)[C@H]1OC(=O)C\C=C\C(\C)=C\[C@@H](O)[C@@H](C)\C=C(\C)/C=C(/C)\C=C\[C@@H](O)[C@H](C)[C@H](O)\C(C)=C\C=C\[C@@H]1C |r,t:21,24,30,33,36,45,47| Show InChI InChI=1S/C40H58N2O7S/c1-24(2)19-35(48-40(47)41-10)39-42-32(23-50-39)38-29(7)15-12-14-28(6)37(46)31(9)33(43)18-17-26(4)20-27(5)21-30(8)34(44)22-25(3)13-11-16-36(45)49-38/h11-15,17-18,20-24,29-31,33-35,37-38,43-44,46H,16,19H2,1-10H3,(H,41,47)/b13-11+,15-12+,18-17+,25-22+,26-20-,27-21-,28-14+/t29-,30-,31-,33+,34+,35-,37+,38-/m0/s1	PDB KEGG 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
Universit£t Bonn Curated by ChEMBL					Assay Description Inhibition of human P2X3 assessed as reduction in agonist-induced intracellular Ca2+ concentration pre-incubated for 30 mins before agonist addition ...				J Med Chem 63: 1684-1698 (2020) Article DOI: 10.1021/acs.jmedchem.9b01887
					More data for this Ligand-Target Pair
Leukocyte elastase (Homo sapiens (Human))	BDBM50520502 (CHEMBL4447903) Show SMILES CNC(=O)O[C@@H](CC(C)C)c1nc(cs1)[C@H]1OC(=O)C\C=C\C(\C)=C\[C@@H](O)[C@@H](C)\C=C(\C)/C=C(/C)\C=C\[C@@H](O)[C@H](C)[C@H](O)\C(C)=C\C=C\[C@@H]1C |r,t:21,24,30,33,36,45,47| Show InChI InChI=1S/C40H58N2O7S/c1-24(2)19-35(48-40(47)41-10)39-42-32(23-50-39)38-29(7)15-12-14-28(6)37(46)31(9)33(43)18-17-26(4)20-27(5)21-30(8)34(44)22-25(3)13-11-16-36(45)49-38/h11-15,17-18,20-24,29-31,33-35,37-38,43-44,46H,16,19H2,1-10H3,(H,41,47)/b13-11+,15-12+,18-17+,25-22+,26-20-,27-21-,28-14+/t29-,30-,31-,33+,34+,35-,37+,38-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.54E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£t Bonn Curated by ChEMBL					Assay Description Inhibition of human leukocyte elastase assessed as reduction in pNA release using chromogenic MeO-Suc-Ala-Ala-Pro-Val-pNA substrate measured over 10 ...				J Med Chem 63: 1684-1698 (2020) Article DOI: 10.1021/acs.jmedchem.9b01887
					More data for this Ligand-Target Pair