null

SMILES: CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1

InChI Key:

PDB links: 2 PDB IDs match this monomer.

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 15 hits for monomerid = 50595579   

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))	BDBM50595579 (CHEMBL5203469) Show SMILES CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r| Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00462 BindingDB Entry DOI: 10.7270/Q2NV9P8D
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50595579 (CHEMBL5203469) Show SMILES CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00462 BindingDB Entry DOI: 10.7270/Q2NV9P8D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50595579 (CHEMBL5203469) Show SMILES CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00462 BindingDB Entry DOI: 10.7270/Q2NV9P8D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50595579 (CHEMBL5203469) Show SMILES CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00462 BindingDB Entry DOI: 10.7270/Q2NV9P8D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50595579 (CHEMBL5203469) Show SMILES CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	56	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00462 BindingDB Entry DOI: 10.7270/Q2NV9P8D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50595579 (CHEMBL5203469) Show SMILES CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	392	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00462 BindingDB Entry DOI: 10.7270/Q2NV9P8D
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50595579 (CHEMBL5203469) Show SMILES CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	834	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00462 BindingDB Entry DOI: 10.7270/Q2NV9P8D
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50595579 (CHEMBL5203469) Show SMILES CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	8.39E+3	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00462 BindingDB Entry DOI: 10.7270/Q2NV9P8D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50595579 (CHEMBL5203469) Show SMILES CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00462 BindingDB Entry DOI: 10.7270/Q2NV9P8D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50595579 (CHEMBL5203469) Show SMILES CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00462 BindingDB Entry DOI: 10.7270/Q2NV9P8D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50595579 (CHEMBL5203469) Show SMILES CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00462 BindingDB Entry DOI: 10.7270/Q2NV9P8D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50595579 (CHEMBL5203469) Show SMILES CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	0.900	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00462 BindingDB Entry DOI: 10.7270/Q2NV9P8D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50595579 (CHEMBL5203469) Show SMILES CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	94	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00462 BindingDB Entry DOI: 10.7270/Q2NV9P8D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50595579 (CHEMBL5203469) Show SMILES CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	109	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00462 BindingDB Entry DOI: 10.7270/Q2NV9P8D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50595579 (CHEMBL5203469) Show SMILES CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00462 BindingDB Entry DOI: 10.7270/Q2NV9P8D
					More data for this Ligand-Target Pair				3D Structure (crystal)