Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50048394   

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
Histamine H2 receptor (Cavia porcellus (domestic guinea pig))	BDBM50213876 (CHEMBL50524) Show SMILES Nc1c(NC\C=C/COc2csc(CN3CCCCC3)c2)c(=O)c1=O Show InChI InChI=1S/C18H23N3O3S/c19-15-16(18(23)17(15)22)20-6-2-5-9-24-13-10-14(25-12-13)11-21-7-3-1-4-8-21/h2,5,10,12,20H,1,3-4,6-9,11,19H2/b5-2-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	442	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Histamine H2 receptor antagonistic activity				Citation and Details BindingDB Entry DOI: 10.7270/Q2XP773S
					More data for this Ligand-Target Pair
Histamine H2 receptor (Cavia porcellus (domestic guinea pig))	BDBM50213878 (CHEMBL301294) Show SMILES CN(C)Cc1cc(OC\C=C/CN=c2c(O)c(O)c2=N)cs1 Show InChI InChI=1S/C15H19N3O3S/c1-18(2)8-11-7-10(9-22-11)21-6-4-3-5-17-13-12(16)14(19)15(13)20/h3-4,7,9,16,19-20H,5-6,8H2,1-2H3/b4-3-,16-12?,17-13-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	684	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Histamine H2 receptor antagonistic activity				Citation and Details BindingDB Entry DOI: 10.7270/Q2XP773S
					More data for this Ligand-Target Pair
Histamine H2 receptor (Cavia porcellus (domestic guinea pig))	BDBM50213879 (CHEMBL298354) Show SMILES O=c1c(NCCC#N)c(NC\C=C/COc2csc(CN3CCCCC3)c2)c1=O Show InChI InChI=1S/C21H26N4O3S/c22-7-6-9-24-19-18(20(26)21(19)27)23-8-2-5-12-28-16-13-17(29-15-16)14-25-10-3-1-4-11-25/h2,5,13,15,23-24H,1,3-4,6,8-12,14H2/b5-2-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem		n/a	n/a	747	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Histamine H2 receptor antagonistic activity				Citation and Details BindingDB Entry DOI: 10.7270/Q2XP773S
					More data for this Ligand-Target Pair
Histamine H2 receptor (Cavia porcellus (domestic guinea pig))	BDBM50213959 (CHEMBL50294) Show SMILES CN(C)CC\N=c1/c(O)c(O)c1=NC\C=C/COc1csc(CN2CCCCC2)c1 Show InChI InChI=1S/C22H32N4O3S/c1-25(2)12-9-24-20-19(21(27)22(20)28)23-8-4-7-13-29-17-14-18(30-16-17)15-26-10-5-3-6-11-26/h4,7,14,16,27-28H,3,5-6,8-13,15H2,1-2H3/b7-4-,23-19-,24-20-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	809	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Histamine H2 receptor antagonistic activity				Citation and Details BindingDB Entry DOI: 10.7270/Q2XP773S
					More data for this Ligand-Target Pair
Histamine H2 receptor (Cavia porcellus (domestic guinea pig))	BDBM50213877 (CHEMBL50523) Show SMILES FCCNc1c(NC\C=C/COc2csc(CN3CCCCC3)c2)c(=O)c1=O Show InChI InChI=1S/C20H26FN3O3S/c21-6-8-23-18-17(19(25)20(18)26)22-7-2-5-11-27-15-12-16(28-14-15)13-24-9-3-1-4-10-24/h2,5,12,14,22-23H,1,3-4,6-11,13H2/b5-2-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars		n/a	n/a	1.05E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Histamine H2 receptor antagonistic activity				Citation and Details BindingDB Entry DOI: 10.7270/Q2XP773S
					More data for this Ligand-Target Pair
Histamine H2 receptor (Cavia porcellus (domestic guinea pig))	BDBM50213880 (CHEMBL50503) Show SMILES COCC\N=c1/c(O)c(O)c1=NC\C=C/COc1csc(CN2CCCCC2)c1 Show InChI InChI=1S/C21H29N3O4S/c1-27-12-8-23-19-18(20(25)21(19)26)22-7-3-6-11-28-16-13-17(29-15-16)14-24-9-4-2-5-10-24/h3,6,13,15,25-26H,2,4-5,7-12,14H2,1H3/b6-3-,22-18-,23-19-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	1.14E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Histamine H2 receptor antagonistic activity				Citation and Details BindingDB Entry DOI: 10.7270/Q2XP773S
					More data for this Ligand-Target Pair
Histamine H2 receptor (Cavia porcellus (domestic guinea pig))	BDBM50213960 (CHEMBL49928) Show SMILES C=CCNc1c(NC\C=C/COc2csc(CN3CCCCC3)c2)c(=O)c1=O Show InChI InChI=1S/C21H27N3O3S/c1-2-8-22-18-19(21(26)20(18)25)23-9-4-7-12-27-16-13-17(28-15-16)14-24-10-5-3-6-11-24/h2,4,7,13,15,22-23H,1,3,5-6,8-12,14H2/b7-4-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	1.27E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Histamine H2 receptor antagonistic activity				Citation and Details BindingDB Entry DOI: 10.7270/Q2XP773S
					More data for this Ligand-Target Pair
Histamine H2 receptor (Cavia porcellus (domestic guinea pig))	BDBM50213875 (CHEMBL52637) Show SMILES C\N=c1/c(O)c(O)c1=NC\C=C/COc1csc(CN2CCCCC2)c1 Show InChI InChI=1S/C19H25N3O3S/c1-20-16-17(19(24)18(16)23)21-7-3-6-10-25-14-11-15(26-13-14)12-22-8-4-2-5-9-22/h3,6,11,13,23-24H,2,4-5,7-10,12H2,1H3/b6-3-,20-16-,21-17-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem		n/a	n/a	1.83E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Histamine H2 receptor antagonistic activity				Citation and Details BindingDB Entry DOI: 10.7270/Q2XP773S
					More data for this Ligand-Target Pair
Histamine H2 receptor (Cavia porcellus (domestic guinea pig))	BDBM50213958 (CHEMBL298928) Show SMILES CC(C)\N=c1/c(O)c(O)c1=NC\C=C/COc1csc(CN2CCCCC2)c1 Show InChI InChI=1S/C21H29N3O3S/c1-15(2)23-19-18(20(25)21(19)26)22-8-4-7-11-27-16-12-17(28-14-16)13-24-9-5-3-6-10-24/h4,7,12,14-15,25-26H,3,5-6,8-11,13H2,1-2H3/b7-4-,22-18-,23-19-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	1.93E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Histamine H2 receptor antagonistic activity				Citation and Details BindingDB Entry DOI: 10.7270/Q2XP773S
					More data for this Ligand-Target Pair
Histamine H2 receptor (Cavia porcellus (domestic guinea pig))	BDBM50103506 (Ranitidine | Tritec | Zantac) Show SMILES CNC(NCCSCc1ccc(CN(C)C)o1)=C[N+]([O-])=O Show InChI InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars		n/a	n/a	3.33E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Histamine H2 receptor antagonistic activity				Citation and Details BindingDB Entry DOI: 10.7270/Q2XP773S
					More data for this Ligand-Target Pair
Histamine H2 receptor (Cavia porcellus (domestic guinea pig))	BDBM50404032 (ROXATIDINE ACETATE) Show SMILES CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 Show InChI InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid UniChem		n/a	n/a	4.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Histamine H2 receptor antagonistic activity				Citation and Details BindingDB Entry DOI: 10.7270/Q2XP773S
					More data for this Ligand-Target Pair
Histamine H2 receptor (Cavia porcellus (domestic guinea pig))	BDBM50103595 (Brumetadina | CHEBI:3699 | Cimetidine | Tagamet | ...) Show SMILES CN\C(NC#N)=N/CCSCc1nc[nH]c1C Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars		n/a	n/a	1.46E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Histamine H2 receptor antagonistic activity				Citation and Details BindingDB Entry DOI: 10.7270/Q2XP773S
					More data for this Ligand-Target Pair