BDBM50112188 3-Chloro-N-[5-(6-cyclopentylamino-purin-9-yl)-4-hydroxy-2-hydroxymethyl-tetrahydro-furan-3-yl]-4-fluoro-benzamide::CHEMBL293371

SMILES: OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc(F)c(Cl)c1)n1cnc2c(NC3CCCC3)ncnc12

InChI Key: InChIKey=RTAQFGKNOBTYEX-UNMKOGDSSA-N

Data: 4 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 4 hits for monomerid = 50112188   

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 (Rattus norvegicus (rat))	BDBM50112188 (3-Chloro-N-[5-(6-cyclopentylamino-purin-9-yl)-4-hy...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc(F)c(Cl)c1)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C22H24ClFN6O4/c23-13-7-11(5-6-14(13)24)21(33)29-16-15(8-31)34-22(18(16)32)30-10-27-17-19(25-9-26-20(17)30)28-12-3-1-2-4-12/h5-7,9-10,12,15-16,18,22,31-32H,1-4,8H2,(H,29,33)(H,25,26,28)/t15-,16+,18-,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ghent University Curated by ChEMBL					Assay Description GTP-induced shift at rat Adenosine A1 receptor (A1AR)				J Med Chem 45: 1845-52 (2002) BindingDB Entry DOI: 10.7270/Q20001DD
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50112188 (3-Chloro-N-[5-(6-cyclopentylamino-purin-9-yl)-4-hy...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc(F)c(Cl)c1)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C22H24ClFN6O4/c23-13-7-11(5-6-14(13)24)21(33)29-16-15(8-31)34-22(18(16)32)30-10-27-17-19(25-9-26-20(17)30)28-12-3-1-2-4-12/h5-7,9-10,12,15-16,18,22,31-32H,1-4,8H2,(H,29,33)(H,25,26,28)/t15-,16+,18-,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	54	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ghent University Curated by ChEMBL					Assay Description Binding affinity at rat Adenosine A1 receptor in the presence of GTP				J Med Chem 45: 1845-52 (2002) BindingDB Entry DOI: 10.7270/Q20001DD
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50112188 (3-Chloro-N-[5-(6-cyclopentylamino-purin-9-yl)-4-hy...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc(F)c(Cl)c1)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C22H24ClFN6O4/c23-13-7-11(5-6-14(13)24)21(33)29-16-15(8-31)34-22(18(16)32)30-10-27-17-19(25-9-26-20(17)30)28-12-3-1-2-4-12/h5-7,9-10,12,15-16,18,22,31-32H,1-4,8H2,(H,29,33)(H,25,26,28)/t15-,16+,18-,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	78	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ghent University Curated by ChEMBL					Assay Description Binding affinity at rat Adenosine A1 receptor in the absence of GTP				J Med Chem 45: 1845-52 (2002) BindingDB Entry DOI: 10.7270/Q20001DD
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50112188 (3-Chloro-N-[5-(6-cyclopentylamino-purin-9-yl)-4-hy...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc(F)c(Cl)c1)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C22H24ClFN6O4/c23-13-7-11(5-6-14(13)24)21(33)29-16-15(8-31)34-22(18(16)32)30-10-27-17-19(25-9-26-20(17)30)28-12-3-1-2-4-12/h5-7,9-10,12,15-16,18,22,31-32H,1-4,8H2,(H,29,33)(H,25,26,28)/t15-,16+,18-,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	579	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ghent University Curated by ChEMBL					Assay Description Binding affinity at human Adenosine A1 receptor expressed in CHO cells				J Med Chem 45: 1845-52 (2002) BindingDB Entry DOI: 10.7270/Q20001DD
					More data for this Ligand-Target Pair