Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 7836   

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
Sphingosine 1-phosphate receptor 1 (Mus musculus (Mouse))	BDBM221913 (US9315492, 10) Show SMILES COCCOc1ccc(cc1)-c1nnc(o1)-c1ccc2CCC(N)(CO)Cc2c1 Show InChI InChI=1S/C22H25N3O4/c1-27-10-11-28-19-6-4-16(5-7-19)20-24-25-21(29-20)17-3-2-15-8-9-22(23,14-26)13-18(15)12-17/h2-7,12,26H,8-11,13-14,23H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	77	n/a	n/a	n/a	25
Beijing Foreland Biopharma Co., Ltd. US Patent					Assay Description Assay procedures: OCC culture solution was preheated in water tank at 37° C. Cells were taken out from liquor nitrogen tank, left on the dry-ice, and...				US Patent US9315492 (2016) BindingDB Entry DOI: 10.7270/Q2154FW6
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Mus musculus (Mouse))	BDBM221914 (US9315492, 11) Show SMILES CC(C)Oc1ccc(cc1C(F)(F)F)-c1nnc(o1)-c1ccc2CCC(N)(CO)Cc2c1 Show InChI InChI=1S/C23H24F3N3O3/c1-13(2)31-19-6-5-16(10-18(19)23(24,25)26)21-29-28-20(32-21)15-4-3-14-7-8-22(27,12-30)11-17(14)9-15/h3-6,9-10,13,30H,7-8,11-12,27H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	3.10	n/a	n/a	n/a	25
Beijing Foreland Biopharma Co., Ltd. US Patent					Assay Description Assay procedures: OCC culture solution was preheated in water tank at 37° C. Cells were taken out from liquor nitrogen tank, left on the dry-ice, and...				US Patent US9315492 (2016) BindingDB Entry DOI: 10.7270/Q2154FW6
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Mus musculus (Mouse))	BDBM221916 (US9315492, 15) Show SMILES COc1ccc(cc1C)-c1nnc(o1)-c1ccc2CCC(N)(CO)Cc2c1 Show InChI InChI=1S/C21H23N3O3/c1-13-9-15(5-6-18(13)26-2)19-23-24-20(27-19)16-4-3-14-7-8-21(22,12-25)11-17(14)10-16/h3-6,9-10,25H,7-8,11-12,22H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	27	n/a	n/a	n/a	25
Beijing Foreland Biopharma Co., Ltd. US Patent					Assay Description Assay procedures: OCC culture solution was preheated in water tank at 37° C. Cells were taken out from liquor nitrogen tank, left on the dry-ice, and...				US Patent US9315492 (2016) BindingDB Entry DOI: 10.7270/Q2154FW6
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Mus musculus (Mouse))	BDBM221929 (US9315492, 31 | US9315492, 32) Show SMILES CC(C)Oc1ccc(cc1C)-c1cn(nn1)-c1ccc2CC(N)(CO)CCc2c1 Show InChI InChI=1S/C23H28N4O2/c1-15(2)29-22-7-5-18(10-16(22)3)21-13-27(26-25-21)20-6-4-19-12-23(24,14-28)9-8-17(19)11-20/h4-7,10-11,13,15,28H,8-9,12,14,24H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	14.3	n/a	n/a	n/a	25
Beijing Foreland Biopharma Co., Ltd. US Patent					Assay Description Assay procedures: OCC culture solution was preheated in water tank at 37° C. Cells were taken out from liquor nitrogen tank, left on the dry-ice, and...				US Patent US9315492 (2016) BindingDB Entry DOI: 10.7270/Q2154FW6
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Mus musculus (Mouse))	BDBM221923 (US9315492, 24) Show SMILES CC(C)Oc1ccc(cc1C)-c1nnc(o1)-c1ccc2CCC(CO)(Cc2c1)N(C)C Show InChI InChI=1S/C25H31N3O3/c1-16(2)30-22-9-8-19(12-17(22)3)23-26-27-24(31-23)20-7-6-18-10-11-25(15-29,28(4)5)14-21(18)13-20/h6-9,12-13,16,29H,10-11,14-15H2,1-5H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	354	n/a	n/a	n/a	25
Beijing Foreland Biopharma Co., Ltd. US Patent					Assay Description Assay procedures: OCC culture solution was preheated in water tank at 37° C. Cells were taken out from liquor nitrogen tank, left on the dry-ice, and...				US Patent US9315492 (2016) BindingDB Entry DOI: 10.7270/Q2154FW6
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Mus musculus (Mouse))	BDBM221926 (US9315492, 27) Show SMILES CC(C)Oc1ccc(cc1C)-c1noc(n1)-c1ccc2CC(N)(CO)CCc2c1 Show InChI InChI=1S/C23H27N3O3/c1-14(2)28-20-7-6-17(10-15(20)3)21-25-22(29-26-21)18-4-5-19-12-23(24,13-27)9-8-16(19)11-18/h4-7,10-11,14,27H,8-9,12-13,24H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	20	n/a	n/a	n/a	25
Beijing Foreland Biopharma Co., Ltd. US Patent					Assay Description Assay procedures: OCC culture solution was preheated in water tank at 37° C. Cells were taken out from liquor nitrogen tank, left on the dry-ice, and...				US Patent US9315492 (2016) BindingDB Entry DOI: 10.7270/Q2154FW6
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Mus musculus (Mouse))	BDBM221928 (US9315492, 29) Show SMILES CC(C)Oc1ccc(cc1C)C1=NC(N=N1)c1ccc2CCC(N)(CO)Cc2c1 |c:15,t:12| Show InChI InChI=1S/C23H28N4O2/c1-14(2)29-20-7-6-17(10-15(20)3)21-25-22(27-26-21)18-5-4-16-8-9-23(24,13-28)12-19(16)11-18/h4-7,10-11,14,22,28H,8-9,12-13,24H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	9.90	n/a	n/a	n/a	25
Beijing Foreland Biopharma Co., Ltd. US Patent					Assay Description Assay procedures: OCC culture solution was preheated in water tank at 37° C. Cells were taken out from liquor nitrogen tank, left on the dry-ice, and...				US Patent US9315492 (2016) BindingDB Entry DOI: 10.7270/Q2154FW6
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Mus musculus (Mouse))	BDBM221932 (US9315492, 22) Show SMILES CC(C)Oc1ccc(cc1C)-c1nnc(o1)-c1ccc2CCC(N)(CO)Cc2c1 Show InChI InChI=1S/C23H27N3O3/c1-14(2)28-20-7-6-17(10-15(20)3)21-25-26-22(29-21)18-5-4-16-8-9-23(24,13-27)12-19(16)11-18/h4-7,10-11,14,27H,8-9,12-13,24H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	8	n/a	n/a	n/a	25
Beijing Foreland Biopharma Co., Ltd. US Patent					Assay Description Assay procedures: OCC culture solution was preheated in water tank at 37° C. Cells were taken out from liquor nitrogen tank, left on the dry-ice, and...				US Patent US9315492 (2016) BindingDB Entry DOI: 10.7270/Q2154FW6
					More data for this Ligand-Target Pair