BDBM50292495 ((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl 4-(fluorosulfonyl)benzoate::CHEMBL490985

SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COC(=O)c2ccc(cc2)S(F)(=O)=O)[C@@H](O)[C@H]1O

InChI Key: InChIKey=AQZGKOBMIMVGMG-XNIJJKJLSA-N

Data: 3 KI  5 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 8 hits for monomerid = 50292495   

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
Calmodulin-sensitive adenylate cyclase (Bacillus anthracis)	BDBM50292495 (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COC(=O)c2ccc(cc2)S(F)(=O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-8(2-4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.84E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hawaii Biotech Curated by ChEMBL					Assay Description Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for 10 to 240 mins by EnzChek pyrophosphate assay				Bioorg Med Chem Lett 28: 134-139 (2018) Article DOI: 10.1016/j.bmcl.2017.11.040 BindingDB Entry DOI: 10.7270/Q25D8VD2
					More data for this Ligand-Target Pair
Heat shock-related 70 kDa protein 2 (Homo sapiens)	BDBM50292495 (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COC(=O)c2ccc(cc2)S(F)(=O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-8(2-4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	>6.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Covalent inhibition of HSP72-NBD (unknown origin) assessed as initial inhibition constant nucleotide-derived FP probe displacement based by fluoresce...				J Med Chem 62: 11383-11398 (2019) Article DOI: 10.1021/acs.jmedchem.9b01709
					More data for this Ligand-Target Pair
Heat shock-related 70 kDa protein 2 (Homo sapiens)	BDBM50292495 (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COC(=O)c2ccc(cc2)S(F)(=O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-8(2-4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	>6.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Covalent inhibition of HSP72-NBD (unknown origin) assessed as initial inhibition constant nucleotide-derived FP probe displacement based by fluoresce...				J Med Chem 62: 11383-11398 (2019) Article DOI: 10.1021/acs.jmedchem.9b01709
					More data for this Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1 (Homo sapiens (Human))	BDBM50292495 (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COC(=O)c2ccc(cc2)S(F)(=O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-8(2-4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	680	n/a	n/a	n/a	n/a	n/a	n/a
CSIR - Indian Institute of Integrative Medicine Curated by ChEMBL					Assay Description Displacement of 8-azido[alpha-32P]ATP from human MDR1 expressed in baculovirus infected insect cell membranes by phosphorimaging method				Eur J Med Chem 138: 273-292 (2017) Article DOI: 10.1016/j.ejmech.2017.06.047 BindingDB Entry DOI: 10.7270/Q23J3GKM
					More data for this Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1 (Homo sapiens (Human))	BDBM50292495 (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COC(=O)c2ccc(cc2)S(F)(=O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-8(2-4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
CSIR - Indian Institute of Integrative Medicine Curated by ChEMBL					Assay Description Inhibition of [125I]IAAP labeling to human MDR1 expressed in baculovirus infected insect cell membranes by electrophoresis method				Eur J Med Chem 138: 273-292 (2017) Article DOI: 10.1016/j.ejmech.2017.06.047 BindingDB Entry DOI: 10.7270/Q23J3GKM
					More data for this Ligand-Target Pair
Tyrosine-protein kinase transforming protein Abl (Abelson murine leukemia virus)	BDBM50292495 (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COC(=O)c2ccc(cc2)S(F)(=O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-8(2-4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
Smith Kline& French Laboratories Curated by ChEMBL					Assay Description Inhibition of p60-vabl tyrosine kinase isolated from Abelson murine leukemia virus (A-MuLV)				J Med Chem 31: 1762-7 (1988) BindingDB Entry DOI: 10.7270/Q2CV4JB8
					More data for this Ligand-Target Pair
Tyrosine-protein kinase transforming protein Abl (Abelson murine leukemia virus)	BDBM50292495 (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COC(=O)c2ccc(cc2)S(F)(=O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-8(2-4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Abelson murine leukemia virus p60 v-abl				J Nat Prod 55: 1529-1560 (1992) Article DOI: 10.1021/np50089a001 BindingDB Entry DOI: 10.7270/Q2J966CC
					More data for this Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1 (Homo sapiens (Human))	BDBM50292495 (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COC(=O)c2ccc(cc2)S(F)(=O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-8(2-4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
CSIR - Indian Institute of Integrative Medicine Curated by ChEMBL					Assay Description Inhibition of human MDR1 ATPase activity expressed in baculovirus infected insect cells preincubated for 30 mins followed by ATP addition measured af...				Eur J Med Chem 138: 273-292 (2017) Article DOI: 10.1016/j.ejmech.2017.06.047 BindingDB Entry DOI: 10.7270/Q23J3GKM
					More data for this Ligand-Target Pair