Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50037527   

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 deaminase (Bos taurus (bovine))	BDBM50370598 (CHEMBL1651379) Show SMILES CCCCCCCC[C@@H](O)Cn1cc2c(N)ncnc2n1 |r| Show InChI InChI=1S/C15H25N5O/c1-2-3-4-5-6-7-8-12(21)9-20-10-13-14(16)17-11-18-15(13)19-20/h10-12,21H,2-9H2,1H3,(H2,16,17,18,19)/t12-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0530	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Inhibitory constant against bovine spleen Adenosine deaminase				J Med Chem 48: 5162-74 (2005) Article DOI: 10.1021/jm050136d BindingDB Entry DOI: 10.7270/Q2542PCH
					More data for this Ligand-Target Pair
Adenosine deaminase (Bos taurus (bovine))	BDBM50171394 (2-Decyl-2H-pyrazolo[3,4-d]pyrimidin-4-ylamine | CH...) Show SMILES CCCCCCCCCCn1cc2c(N)ncnc2n1 Show InChI InChI=1S/C15H25N5/c1-2-3-4-5-6-7-8-9-10-20-11-13-14(16)17-12-18-15(13)19-20/h11-12H,2-10H2,1H3,(H2,16,17,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Inhibitory constant against bovine spleen Adenosine deaminase				J Med Chem 48: 5162-74 (2005) Article DOI: 10.1021/jm050136d BindingDB Entry DOI: 10.7270/Q2542PCH
					More data for this Ligand-Target Pair
Adenosine deaminase (Bos taurus (bovine))	BDBM50171396 (1-((R)-4-Amino-pyrazolo[3,4-d]pyrimidin-2-yl)-deca...) Show SMILES CCCCCCCCC(O)Cn1cc2c(N)ncnc2n1 Show InChI InChI=1S/C15H25N5O/c1-2-3-4-5-6-7-8-12(21)9-20-10-13-14(16)17-11-18-15(13)19-20/h10-12,21H,2-9H2,1H3,(H2,16,17,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Inhibitory constant against bovine spleen Adenosine deaminase				J Med Chem 48: 5162-74 (2005) Article DOI: 10.1021/jm050136d BindingDB Entry DOI: 10.7270/Q2542PCH
					More data for this Ligand-Target Pair
Adenosine deaminase (Bos taurus (bovine))	BDBM50171395 (2-Undecyl-2H-pyrazolo[3,4-d]pyrimidin-4-ylamine | ...) Show SMILES CCCCCCCCCCCn1cc2c(N)ncnc2n1 Show InChI InChI=1S/C16H27N5/c1-2-3-4-5-6-7-8-9-10-11-21-12-14-15(17)18-13-19-16(14)20-21/h12-13H,2-11H2,1H3,(H2,17,18,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.470	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Inhibitory constant against bovine spleen Adenosine deaminase				J Med Chem 48: 5162-74 (2005) Article DOI: 10.1021/jm050136d BindingDB Entry DOI: 10.7270/Q2542PCH
					More data for this Ligand-Target Pair
Adenosine deaminase (Bos taurus (bovine))	BDBM50410269 (CHEMBL1181766) Show SMILES CCCCCCC(O)Cn1cc2c(N)ncnc2n1 Show InChI InChI=1S/C13H21N5O/c1-2-3-4-5-6-10(19)7-18-8-11-12(14)15-9-16-13(11)17-18/h8-10,19H,2-7H2,1H3,(H2,14,15,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Inhibitory constant against bovine spleen Adenosine deaminase				J Med Chem 48: 5162-74 (2005) Article DOI: 10.1021/jm050136d BindingDB Entry DOI: 10.7270/Q2542PCH
					More data for this Ligand-Target Pair
Adenosine deaminase (Bos taurus (bovine))	BDBM28393 ((+)-EHNA | (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-...) Show SMILES CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	1.14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Inhibitory constant against bovine spleen Adenosine deaminase				J Med Chem 48: 5162-74 (2005) Article DOI: 10.1021/jm050136d BindingDB Entry DOI: 10.7270/Q2542PCH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine deaminase (Bos taurus (bovine))	BDBM50171393 (2-Nonyl-2H-pyrazolo[3,4-d]pyrimidin-4-ylamine | CH...) Show SMILES CCCCCCCCCn1cc2c(N)ncnc2n1 Show InChI InChI=1S/C14H23N5/c1-2-3-4-5-6-7-8-9-19-10-12-13(15)16-11-17-14(12)18-19/h10-11H,2-9H2,1H3,(H2,15,16,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.05	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Inhibitory constant against bovine spleen Adenosine deaminase				J Med Chem 48: 5162-74 (2005) Article DOI: 10.1021/jm050136d BindingDB Entry DOI: 10.7270/Q2542PCH
					More data for this Ligand-Target Pair
Adenosine deaminase (Bos taurus (bovine))	BDBM50410268 (CHEMBL1169542) Show SMILES CCCCCCCC[C@H](O)Cn1cc2c(N)ncnc2n1 |r| Show InChI InChI=1S/C15H25N5O/c1-2-3-4-5-6-7-8-12(21)9-20-10-13-14(16)17-11-18-15(13)19-20/h10-12,21H,2-9H2,1H3,(H2,16,17,18,19)/t12-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	37.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Inhibitory constant against bovine spleen Adenosine deaminase				J Med Chem 48: 5162-74 (2005) Article DOI: 10.1021/jm050136d BindingDB Entry DOI: 10.7270/Q2542PCH
					More data for this Ligand-Target Pair
Adenosine deaminase (Bos taurus (bovine))	BDBM50337803 (3-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-2-yl)nonan-...) Show SMILES CCCCCCC(C(C)O)n1cc2c(N)ncnc2n1 Show InChI InChI=1S/C14H23N5O/c1-3-4-5-6-7-12(10(2)20)19-8-11-13(15)16-9-17-14(11)18-19/h8-10,12,20H,3-7H2,1-2H3,(H2,15,16,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	53.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Inhibitory constant against bovine spleen Adenosine deaminase				J Med Chem 48: 5162-74 (2005) Article DOI: 10.1021/jm050136d BindingDB Entry DOI: 10.7270/Q2542PCH
					More data for this Ligand-Target Pair
Adenosine deaminase (Bos taurus (bovine))	BDBM50171388 (3-(4-Amino-3a,7a-dihydro-pyrazolo[3,4-d]pyrimidin-...) Show SMILES CCCCCCC(C(C)O)N1N=CC2C1N=CN=C2N |c:11,16,18| Show InChI InChI=1S/C14H25N5O/c1-3-4-5-6-7-12(10(2)20)19-14-11(8-18-19)13(15)16-9-17-14/h8-12,14,20H,3-7H2,1-2H3,(H2,15,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	66.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Inhibitory constant against bovine spleen Adenosine deaminase				J Med Chem 48: 5162-74 (2005) Article DOI: 10.1021/jm050136d BindingDB Entry DOI: 10.7270/Q2542PCH
					More data for this Ligand-Target Pair
Adenosine deaminase (Bos taurus (bovine))	BDBM50171387 (2-Octyl-2H-pyrazolo[3,4-d]pyrimidin-4-ylamine | CH...) Show SMILES CCCCCCCCn1cc2c(N)ncnc2n1 Show InChI InChI=1S/C13H21N5/c1-2-3-4-5-6-7-8-18-9-11-12(14)15-10-16-13(11)17-18/h9-10H,2-8H2,1H3,(H2,14,15,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	530	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Inhibitory constant against bovine spleen Adenosine deaminase				J Med Chem 48: 5162-74 (2005) Article DOI: 10.1021/jm050136d BindingDB Entry DOI: 10.7270/Q2542PCH
					More data for this Ligand-Target Pair
Adenosine deaminase (Bos taurus (bovine))	BDBM50171391 (2-Heptyl-2H-pyrazolo[3,4-d]pyrimidin-4-ylamine | C...) Show SMILES CCCCCCCn1cc2c(N)ncnc2n1 Show InChI InChI=1S/C12H19N5/c1-2-3-4-5-6-7-17-8-10-11(13)14-9-15-12(10)16-17/h8-9H,2-7H2,1H3,(H2,13,14,15,16)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	818	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Inhibitory constant against bovine spleen Adenosine deaminase				J Med Chem 48: 5162-74 (2005) Article DOI: 10.1021/jm050136d BindingDB Entry DOI: 10.7270/Q2542PCH
					More data for this Ligand-Target Pair
Adenosine deaminase (Bos taurus (bovine))	BDBM50171389 (2-(4-Amino-3a,7a-dihydro-pyrazolo[3,4-d]pyrimidin-...) Show SMILES NC1=NC=NC2C1C=NN2CCO |c:3,8,t:1| Show InChI InChI=1S/C7H11N5O/c8-6-5-3-11-12(1-2-13)7(5)10-4-9-6/h3-5,7,13H,1-2H2,(H2,8,9,10)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.62E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Inhibitory constant against bovine spleen Adenosine deaminase				J Med Chem 48: 5162-74 (2005) Article DOI: 10.1021/jm050136d BindingDB Entry DOI: 10.7270/Q2542PCH
					More data for this Ligand-Target Pair