Compile Data Set for Download or QSAR

Found 6 hits of ki for UniProtKB: P11889   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Sphingomyelinase C (Bacillus cereus)	BDBM248063 (SMY-540) Show SMILES CCCCCC(=O)N[C@@H](COCc1cccc(n1)-c1ccccn1)[C@H](O)c1ccccc1 |r| Show InChI InChI=1S/C26H31N3O3/c1-2-3-5-16-25(30)29-24(26(31)20-11-6-4-7-12-20)19-32-18-21-13-10-15-23(28-21)22-14-8-9-17-27-22/h4,6-15,17,24,26,31H,2-3,5,16,18-19H2,1H3,(H,29,30)/t24-,26+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.30E+3	-8.35	800	n/a	n/a	n/a	n/a	7.5	37
Tokushima Bunri University					Assay Description Briefly, Bc-SMase (50 ng/ml) was treated at 37 °C for 60 min with various compounds that were solubilized in dimethylacetoamide. The reaction mix...				J Enzyme Inhib Med Chem 29: 303-10 (2014) Article DOI: 10.3109/14756366.2013.777717 BindingDB Entry DOI: 10.7270/Q2NV9H50
					More data for this Ligand-Target Pair
Sphingomyelinase C (Bacillus cereus)	BDBM248063 (SMY-540) Show SMILES CCCCCC(=O)N[C@@H](COCc1cccc(n1)-c1ccccn1)[C@H](O)c1ccccc1 |r| Show InChI InChI=1S/C26H31N3O3/c1-2-3-5-16-25(30)29-24(26(31)20-11-6-4-7-12-20)19-32-18-21-13-10-15-23(28-21)22-14-8-9-17-27-22/h4,6-15,17,24,26,31H,2-3,5,16,18-19H2,1H3,(H,29,30)/t24-,26+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay				Citation and Details
					More data for this Ligand-Target Pair
Sphingomyelinase C (Bacillus cereus)	BDBM248061 (SMY-471) Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COCc1cccc(n1)-c1ccccn1 |r| Show InChI InChI=1S/C29H45N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-29(33)26(30)24-34-23-25-18-17-20-28(32-25)27-19-15-16-22-31-27/h14-22,26,29,33H,2-13,23-24,30H2,1H3/b21-14+/t26-,29+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.80E+3	-7.87	900	n/a	n/a	n/a	n/a	7.5	37
Tokushima Bunri University					Assay Description Briefly, Bc-SMase (50 ng/ml) was treated at 37 °C for 60 min with various compounds that were solubilized in dimethylacetoamide. The reaction mix...				J Enzyme Inhib Med Chem 29: 303-10 (2014) Article DOI: 10.3109/14756366.2013.777717 BindingDB Entry DOI: 10.7270/Q2NV9H50
					More data for this Ligand-Target Pair
Sphingomyelinase C (Bacillus cereus)	BDBM248061 (SMY-471) Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COCc1cccc(n1)-c1ccccn1 |r| Show InChI InChI=1S/C29H45N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-29(33)26(30)24-34-23-25-18-17-20-28(32-25)27-19-15-16-22-31-27/h14-22,26,29,33H,2-13,23-24,30H2,1H3/b21-14+/t26-,29+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay				Citation and Details
					More data for this Ligand-Target Pair
Sphingomyelinase C (Bacillus cereus)	BDBM248057 (RY221B-a) Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COCc1cccc(n1)-c1ccccn1)NC(=O)CCCCC |r| Show InChI InChI=1S/C35H55N3O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-25-34(39)33(38-35(40)26-17-6-4-2)29-41-28-30-22-21-24-32(37-30)31-23-19-20-27-36-31/h18-25,27,33-34,39H,3-17,26,28-29H2,1-2H3,(H,38,40)/b25-18+/t33-,34+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.20E+3	-7.49	1.20E+3	n/a	n/a	n/a	n/a	7.5	37
Tokushima Bunri University					Assay Description Briefly, Bc-SMase (50 ng/ml) was treated at 37 °C for 60 min with various compounds that were solubilized in dimethylacetoamide. The reaction mix...				J Enzyme Inhib Med Chem 29: 303-10 (2014) Article DOI: 10.3109/14756366.2013.777717 BindingDB Entry DOI: 10.7270/Q2NV9H50
					More data for this Ligand-Target Pair
Sphingomyelinase C (Bacillus cereus)	BDBM248057 (RY221B-a) Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COCc1cccc(n1)-c1ccccn1)NC(=O)CCCCC |r| Show InChI InChI=1S/C35H55N3O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-25-34(39)33(38-35(40)26-17-6-4-2)29-41-28-30-22-21-24-32(37-30)31-23-19-20-27-36-31/h18-25,27,33-34,39H,3-17,26,28-29H2,1-2H3,(H,38,40)/b25-18+/t33-,34+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		5.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay				Citation and Details
					More data for this Ligand-Target Pair