Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A1' and Ligand = 'BDBM50583640'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50583640 (CHEMBL5075285) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CCC(CC1)(CC2)C(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\C2=[N+]3C(C=C2)=Cc2ccc(-c4cccs4)n2[B-]3(F)F)cc1 |c:66,68,t:63| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.288	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cells by radioligand competitive binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c02067 BindingDB Entry DOI: 10.7270/Q2CV4NM3
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50583640 (CHEMBL5075285) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CCC(CC1)(CC2)C(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\C2=[N+]3C(C=C2)=Cc2ccc(-c4cccs4)n2[B-]3(F)F)cc1 |c:66,68,t:63| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to NanoLuc-human A1 adenosine receptor expressed in HEK293-A cells assessed as kinetic dissociation constant by NanoBRET competitive...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c02067 BindingDB Entry DOI: 10.7270/Q2CV4NM3
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50583640 (CHEMBL5075285) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CCC(CC1)(CC2)C(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\C2=[N+]3C(C=C2)=Cc2ccc(-c4cccs4)n2[B-]3(F)F)cc1 |c:66,68,t:63| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to NLuc human A1 adenosine receptor expressed in HEK293-A cells in presence of 1 uM SLV320 by NanoBRET binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c02067 BindingDB Entry DOI: 10.7270/Q2CV4NM3
					More data for this Ligand-Target Pair