Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50003231   

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 H4 receptor (Homo sapiens (Human))	BDBM50021529 (CHEMBL3290578) Show SMILES CN1CCN(CC1)c1nc(N)nc(n1)-c1ccc(Br)cc1 Show InChI InChI=1S/C14H17BrN6/c1-20-6-8-21(9-7-20)14-18-12(17-13(16)19-14)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3,(H2,16,17,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	520	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Palermo Curated by ChEMBL					Assay Description Displacement of [3H]histamine from human H4R expressed in Sf9 cell membranes co-expressed with G protein Gai2 and Gb1gamma2 incubated for 60 mins by ...				Eur J Med Chem 142: 523-549 (2017) Article DOI: 10.1016/j.ejmech.2017.09.035 BindingDB Entry DOI: 10.7270/Q2HH6NRF
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM50021557 (CHEMBL3290582) Show SMILES CN1CCN(CC1)c1nc(N)nc(n1)-c1ccc(cc1)C#N Show InChI InChI=1S/C15H17N7/c1-21-6-8-22(9-7-21)15-19-13(18-14(17)20-15)12-4-2-11(10-16)3-5-12/h2-5H,6-9H2,1H3,(H2,17,18,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.36E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Palermo Curated by ChEMBL					Assay Description Displacement of [3H]histamine from human H4R expressed in Sf9 cell membranes co-expressed with G protein Gai2 and Gb1gamma2 incubated for 60 mins by ...				Eur J Med Chem 142: 523-549 (2017) Article DOI: 10.1016/j.ejmech.2017.09.035 BindingDB Entry DOI: 10.7270/Q2HH6NRF
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM189355 (4-(4-Methylpiperazin-1-yl)-6-(pyridin-4-yl)-1,3,5-...) Show SMILES CN1CCN(CC1)c1nc(N)nc(n1)-c1ccncc1 Show InChI InChI=1S/C13H17N7/c1-19-6-8-20(9-7-19)13-17-11(16-12(14)18-13)10-2-4-15-5-3-10/h2-5H,6-9H2,1H3,(H2,14,16,17,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.19E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Palermo Curated by ChEMBL					Assay Description Displacement of [3H]histamine from human H4R expressed in Sf9 cell membranes co-expressed with G protein Gai2 and Gb1gamma2 incubated for 60 mins by ...				Eur J Med Chem 142: 523-549 (2017) Article DOI: 10.1016/j.ejmech.2017.09.035 BindingDB Entry DOI: 10.7270/Q2HH6NRF
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM189352 (4-(4-Methylpiperazin-1-yl)-6-(naphthalen-1-ylmethy...) Show SMILES CN1CCN(CC1)c1nc(N)nc(Cc2cccc3ccccc23)n1 Show InChI InChI=1S/C19H22N6/c1-24-9-11-25(12-10-24)19-22-17(21-18(20)23-19)13-15-7-4-6-14-5-2-3-8-16(14)15/h2-8H,9-13H2,1H3,(H2,20,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Palermo Curated by ChEMBL					Assay Description Displacement of [3H]histamine from human H4R expressed in Sf9 cell membranes co-expressed with G protein Gai2 and Gb1gamma2 incubated for 60 mins by ...				Eur J Med Chem 142: 523-549 (2017) Article DOI: 10.1016/j.ejmech.2017.09.035 BindingDB Entry DOI: 10.7270/Q2HH6NRF
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM189353 (4-Benzyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-...) Show SMILES CN1CCN(CC1)c1nc(N)nc(Cc2ccccc2)n1 Show InChI InChI=1S/C15H20N6/c1-20-7-9-21(10-8-20)15-18-13(17-14(16)19-15)11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H2,16,17,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	7.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Palermo Curated by ChEMBL					Assay Description Displacement of [3H]histamine from human H4R expressed in Sf9 cell membranes co-expressed with G protein Gai2 and Gb1gamma2 incubated for 60 mins by ...				Eur J Med Chem 142: 523-549 (2017) Article DOI: 10.1016/j.ejmech.2017.09.035 BindingDB Entry DOI: 10.7270/Q2HH6NRF
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM189351 (4-(4-Methylpiperazin-1-yl)-6-(2-methylpropyl)-1,3,...) Show SMILES CC(C)Cc1nc(N)nc(n1)N1CCN(C)CC1 Show InChI InChI=1S/C12H22N6/c1-9(2)8-10-14-11(13)16-12(15-10)18-6-4-17(3)5-7-18/h9H,4-8H2,1-3H3,(H2,13,14,15,16)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.26E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Palermo Curated by ChEMBL					Assay Description Displacement of [3H]histamine from human H4R expressed in Sf9 cell membranes co-expressed with G protein Gai2 and Gb1gamma2 incubated for 60 mins by ...				Eur J Med Chem 142: 523-549 (2017) Article DOI: 10.1016/j.ejmech.2017.09.035 BindingDB Entry DOI: 10.7270/Q2HH6NRF
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM189354 (4-((4-Chlorophenoxy)methyl)-6-(4-methylpiperazin-1...) Show SMILES CN1CCN(CC1)c1nc(N)nc(COc2ccc(Cl)cc2)n1 Show InChI InChI=1S/C15H19ClN6O/c1-21-6-8-22(9-7-21)15-19-13(18-14(17)20-15)10-23-12-4-2-11(16)3-5-12/h2-5H,6-10H2,1H3,(H2,17,18,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.06E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Palermo Curated by ChEMBL					Assay Description Displacement of [3H]histamine from human H4R expressed in Sf9 cell membranes co-expressed with G protein Gai2 and Gb1gamma2 incubated for 60 mins by ...				Eur J Med Chem 142: 523-549 (2017) Article DOI: 10.1016/j.ejmech.2017.09.035 BindingDB Entry DOI: 10.7270/Q2HH6NRF
					More data for this Ligand-Target Pair
Histamine H4 receptor (Homo sapiens (Human))	BDBM189350 (3-((4-Amino-6-(4-methylpiperazin-1-yl)-1,3,5-triaz...) Show SMILES CN1CCN(CC1)c1nc(N)nc(CN2C(=O)NC(C)(C)C2=O)n1 Show InChI InChI=1S/C14H22N8O2/c1-14(2)10(23)22(13(24)19-14)8-9-16-11(15)18-12(17-9)21-6-4-20(3)5-7-21/h4-8H2,1-3H3,(H,19,24)(H2,15,16,17,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.46E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Palermo Curated by ChEMBL					Assay Description Displacement of [3H]histamine from human H4R expressed in Sf9 cell membranes co-expressed with G protein Gai2 and Gb1gamma2 incubated for 60 mins by ...				Eur J Med Chem 142: 523-549 (2017) Article DOI: 10.1016/j.ejmech.2017.09.035 BindingDB Entry DOI: 10.7270/Q2HH6NRF
					More data for this Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50315213 (2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-t...) Show SMILES FC(F)c1nc2ccccc2n1-c1nc(nc(n1)N1CCOCC1)N1CCOCC1 Show InChI InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Palermo Curated by ChEMBL					Assay Description Inhibition of PI3K p110gamma/p85alpha (unknown origin) assessed as reduction in PIP2 to PIP3 conversion by HTRF assay				Eur J Med Chem 142: 523-549 (2017) Article DOI: 10.1016/j.ejmech.2017.09.035 BindingDB Entry DOI: 10.7270/Q2HH6NRF
					More data for this Ligand-Target Pair
Ubiquitin-conjugating enzyme E2 B (Homo sapiens)	BDBM50468268 (CHEMBL3787660) Show SMILES Nc1nc(COC(=O)c2ccc(cc2)[N+]([O-])=O)nc(Nc2ccccc2)n1 Show InChI InChI=1S/C17H14N6O4/c18-16-20-14(21-17(22-16)19-12-4-2-1-3-5-12)10-27-15(24)11-6-8-13(9-7-11)23(25)26/h1-9H,10H2,(H3,18,19,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Palermo Curated by ChEMBL					Assay Description Inhibition of human recombinant Rad6B using ubiquitin and histone H2A and ubiquitin-activating enzyme E1 preincubated for 1 hr before ubiquitin and h...				Eur J Med Chem 142: 523-549 (2017) Article DOI: 10.1016/j.ejmech.2017.09.035 BindingDB Entry DOI: 10.7270/Q2HH6NRF
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1 (Homo sapiens (Human))	BDBM27217 ((2R)-2-{[4-(benzylamino)-8-(propan-2-yl)pyrazolo[1...) Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1 |r| Show InChI InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Palermo Curated by ChEMBL					Assay Description Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma-33P]ATP incubated fro 30 mins by scintillation counting analysis				Eur J Med Chem 142: 523-549 (2017) Article DOI: 10.1016/j.ejmech.2017.09.035 BindingDB Entry DOI: 10.7270/Q2HH6NRF
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM27217 ((2R)-2-{[4-(benzylamino)-8-(propan-2-yl)pyrazolo[1...) Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1 |r| Show InChI InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Palermo Curated by ChEMBL					Assay Description Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma-33P]ATP incubated fro 30 mins by scintillation counting analysis				Eur J Med Chem 142: 523-549 (2017) Article DOI: 10.1016/j.ejmech.2017.09.035 BindingDB Entry DOI: 10.7270/Q2HH6NRF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-H/Cyclin-dependent kinase 7 (Homo sapiens (Human))	BDBM27217 ((2R)-2-{[4-(benzylamino)-8-(propan-2-yl)pyrazolo[1...) Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1 |r| Show InChI InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Palermo Curated by ChEMBL					Assay Description Inhibition of human recombinant CDK7/cyclin H using histone H1 and [gamma-33P]ATP incubated fro 30 mins by scintillation counting analysis				Eur J Med Chem 142: 523-549 (2017) Article DOI: 10.1016/j.ejmech.2017.09.035 BindingDB Entry DOI: 10.7270/Q2HH6NRF
					More data for this Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM27217 ((2R)-2-{[4-(benzylamino)-8-(propan-2-yl)pyrazolo[1...) Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1 |r| Show InChI InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Palermo Curated by ChEMBL					Assay Description Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using pRb fragment (773 to 928 amino acids) and [gamma-33P]ATP incubated fro ...				Eur J Med Chem 142: 523-549 (2017) Article DOI: 10.1016/j.ejmech.2017.09.035 BindingDB Entry DOI: 10.7270/Q2HH6NRF
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM27217 ((2R)-2-{[4-(benzylamino)-8-(propan-2-yl)pyrazolo[1...) Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1 |r| Show InChI InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Palermo Curated by ChEMBL					Assay Description Inhibition of human recombinant CDK2/cyclinE using histone H1 and [gamma-33P]ATP incubated fro 30 mins by scintillation counting analysis				Eur J Med Chem 142: 523-549 (2017) Article DOI: 10.1016/j.ejmech.2017.09.035 BindingDB Entry DOI: 10.7270/Q2HH6NRF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase PAK 4 (Homo sapiens (Human))	BDBM50237830 (CHEMBL3799807) Show SMILES COc1nc(NCCc2c[nH]c3ccccc23)nc(Nc2ccc3[nH]ncc3c2)n1 Show InChI InChI=1S/C21H20N8O/c1-30-21-27-19(22-9-8-13-11-23-18-5-3-2-4-16(13)18)26-20(28-21)25-15-6-7-17-14(10-15)12-24-29-17/h2-7,10-12,23H,8-9H2,1H3,(H,24,29)(H2,22,25,26,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	790	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Palermo Curated by ChEMBL					Assay Description Inhibition of N-terminal His-tagged human PAK4 kinase domain (300 to 591 residues) expressed in Escherichia coli BL21 (DE3)				Eur J Med Chem 142: 523-549 (2017) Article DOI: 10.1016/j.ejmech.2017.09.035 BindingDB Entry DOI: 10.7270/Q2HH6NRF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidine phosphorylase (Homo sapiens (Human))	BDBM50439116 (CHEMBL2418076) Show SMILES Cc1cc(ccc1Br)-c1nc2[nH]c(=S)[nH]c(=O)n2n1 Show InChI InChI=1S/C11H8BrN5OS/c1-5-4-6(2-3-7(5)12)8-13-9-14-10(19)15-11(18)17(9)16-8/h2-4H,1H3,(H2,13,14,15,16,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.31E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Palermo Curated by ChEMBL					Assay Description Inhibition of recombinant human thymidine phosphorylase expressed in Escherichia coli using thymidine substrate incubated for 4 to 20 mins by spectro...				Eur J Med Chem 142: 523-549 (2017) Article DOI: 10.1016/j.ejmech.2017.09.035 BindingDB Entry DOI: 10.7270/Q2HH6NRF
					More data for this Ligand-Target Pair