Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50011116   

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
Transient receptor potential cation channel subfamily V member 4 (Homo sapiens (Human))	BDBM50450503 (CHEMBL3218118) Show SMILES OC1(COc2ccc(C#N)c(F)c2)CN(C1)S(=O)(=O)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C17H13Cl2FN2O4S/c18-12-2-4-16(14(19)5-12)27(24,25)22-8-17(23,9-22)10-26-13-3-1-11(7-21)15(20)6-13/h1-6,23H,8-10H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at TRPV4 (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127022 BindingDB Entry DOI: 10.7270/Q29G5RC5
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4 (Homo sapiens (Human))	BDBM50426531 (CHEMBL2323935) Show SMILES CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(CC1)c1ccc(cc1)C(C)(C)C#N Show InChI InChI=1S/C28H34Cl2N6O/c1-17(2)32-27-33-25-22(15-21(29)24(30)23(25)26(37)34(5)6)36(27)20-11-13-35(14-12-20)19-9-7-18(8-10-19)28(3,4)16-31/h7-10,15,17,20H,11-14H2,1-6H3,(H,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at TRPV4 (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127022 BindingDB Entry DOI: 10.7270/Q29G5RC5
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4 (Homo sapiens (Human))	BDBM50232797 (CHEMBL4073922) Show SMILES FC(F)(F)c1cccc(c1)-c1nc2cc(Br)ccc2c(C(=O)NC2(CC2)c2ccccc2)c1CN1CCC(CC1)N1CCCCC1 Show InChI InChI=1S/C37H38BrF3N4O/c38-28-12-13-30-32(23-28)42-34(25-8-7-11-27(22-25)37(39,40)41)31(24-44-20-14-29(15-21-44)45-18-5-2-6-19-45)33(30)35(46)43-36(16-17-36)26-9-3-1-4-10-26/h1,3-4,7-13,22-23,29H,2,5-6,14-21,24H2,(H,43,46)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at TRPV4 (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127022 BindingDB Entry DOI: 10.7270/Q29G5RC5
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4 (Homo sapiens (Human))	BDBM50192821 (CHEMBL2133556) Show SMILES Cc1c(cc(-c2ccccc2)n1CCCN1CCOCC1)C(=O)Nc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C26H28F3N3O2/c1-19-23(25(33)30-22-10-5-9-21(17-22)26(27,28)29)18-24(20-7-3-2-4-8-20)32(19)12-6-11-31-13-15-34-16-14-31/h2-5,7-10,17-18H,6,11-16H2,1H3,(H,30,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at TRPV4 (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127022 BindingDB Entry DOI: 10.7270/Q29G5RC5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Transient receptor potential cation channel subfamily V member 4 (Homo sapiens (Human))	BDBM50545037 (CHEMBL4633175) Show SMILES [H][C@@]12[#8]-[#6](=O)-c3ccccc3-[#7]1-[#6@@H](\[#6]=[#6]\[#6])[C@@]([H])([#6@@H](-[#7]-c1ccccc1-[#6](-[#8])=O)-c1c3-[#8]C([#6])([#6])[#6@@H](-[#8])-[#6](=O)-c3cc(-[#6]\[#6]=[#6](\[#6])-[#6])c1\[#6]=[#6]\[#6]=[#6]\[#6])c1c(-[#6]\[#6]=[#6](\[#6])-[#6])cc3-[#6](=O)-[#6@@H](-[#8])C([#6])([#6])[#8]-c3c21 |r| Show InChI InChI=1S/C58H62N2O10/c1-11-13-14-20-35-33(27-25-31(3)4)29-38-48(61)52(63)57(7,8)69-50(38)44(35)47(59-40-23-17-15-21-36(40)55(65)66)45-42(19-12-2)60-41-24-18-16-22-37(41)56(67)68-54(60)46-43(45)34(28-26-32(5)6)30-39-49(62)53(64)58(9,10)70-51(39)46/h11-26,29-30,42,45,47,52-54,59,63-64H,27-28H2,1-10H3,(H,65,66)/b13-11+,19-12+,20-14+/t42-,45+,47-,52-,53+,54-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human TRPV4				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127022 BindingDB Entry DOI: 10.7270/Q29G5RC5
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4 (Homo sapiens (Human))	BDBM50426575 (CHEMBL2324347) Show SMILES CC(C)NCCN(C(C)C)S(=O)(=O)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C14H22Cl2N2O2S/c1-10(2)17-7-8-18(11(3)4)21(19,20)14-6-5-12(15)9-13(14)16/h5-6,9-11,17H,7-8H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at TRPV4 (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127022 BindingDB Entry DOI: 10.7270/Q29G5RC5
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4 (Homo sapiens (Human))	BDBM50545038 (CHEMBL4530219) Show SMILES [#6]\[#6]=[#6]\[#6]=[#6]\c1c(-[#6]\[#6]=[#6](\[#6])-[#6])cc(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c1-[#6]-[#8] Show InChI InChI=1S/C22H30O2/c1-6-7-8-9-20-18(12-10-16(2)3)14-19(13-11-17(4)5)22(24)21(20)15-23/h6-11,14,23-24H,12-13,15H2,1-5H3/b7-6+,9-8+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human TRPV4				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127022 BindingDB Entry DOI: 10.7270/Q29G5RC5
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4 (Homo sapiens (Human))	BDBM50521199 (CHEMBL4513622) Show SMILES [H][C@]12C[C@@H](C)C[C@@H](C(O)=O)[C@]1([H])[C@](C)([C@@H](\C(C)=C\C)C(C)=C2)C(=O)c1cccnc1 |r,c:21| Show InChI InChI=1S/C24H31NO3/c1-6-15(3)20-16(4)12-18-10-14(2)11-19(23(27)28)21(18)24(20,5)22(26)17-8-7-9-25-13-17/h6-9,12-14,18-21H,10-11H2,1-5H3,(H,27,28)/b15-6+/t14-,18-,19-,20+,21-,24+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.18E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human TRPV4				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127022 BindingDB Entry DOI: 10.7270/Q29G5RC5
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4 (Mus musculus)	BDBM50545035 (CHEMBL4303584) Show SMILES [#8;v1-]-[#7;v4+](=O)-c1cc(Cl)ccc1S(=O)(=O)[#7]-1-[#6]-[#6]-[#7](-[#6]-c2ccccc2)-[#6]-[#6]-1 Show InChI InChI=1S/C17H18ClN3O4S/c18-15-6-7-17(16(12-15)21(22)23)26(24,25)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	770	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Agonist activity at mouse TRPV4				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127022 BindingDB Entry DOI: 10.7270/Q29G5RC5
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4 (Mus musculus)	BDBM50545034 (CHEBI:34450 | CHEMBL1893588) Show SMILES CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC(O)=O Show InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	150	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Agonist activity at mouse TRPV4				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127022 BindingDB Entry DOI: 10.7270/Q29G5RC5
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4 (Mus musculus)	BDBM50240777 (4alpha-phorbol-didecanoate | CHEMBL118987 | Decano...) Show SMILES CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCCC |r,c:29,t:18| Show InChI InChI=1S/C40H64O8/c1-7-9-11-13-15-17-19-21-32(42)47-36-28(4)39(46)30(24-29(26-41)25-38(45)31(39)23-27(3)35(38)44)34-37(5,6)40(34,36)48-33(43)22-20-18-16-14-12-10-8-2/h23-24,28,30-31,34,36,41,45-46H,7-22,25-26H2,1-6H3/t28-,30+,31-,34?,36-,38+,39-,40-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	370	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Agonist activity at mouse TRPV4				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127022 BindingDB Entry DOI: 10.7270/Q29G5RC5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Transient receptor potential cation channel subfamily V member 4 (Mus musculus)	BDBM50545036 (CHEMBL4632531) Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(CC1)C(=O)[C@H](CO)NS(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C28H34N4O6S2/c1-19(2)16-22(29-26(34)25-17-20-8-6-7-11-24(20)39-25)27(35)31-12-14-32(15-13-31)28(36)23(18-33)30-40(37,38)21-9-4-3-5-10-21/h3-11,17,19,22-23,30,33H,12-16,18H2,1-2H3,(H,29,34)/t22-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.5	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Agonist activity at mouse TRPV4				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127022 BindingDB Entry DOI: 10.7270/Q29G5RC5
					More data for this Ligand-Target Pair