Compile Data Set for Download or QSAR

Found 15 hits with Last Name = 'dejaegere' and Initial = 'a'   

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
Integrin alpha-L (Mus musculus)	BDBM50426077 (CHEMBL2315999) Show SMILES CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@@H]([C@@H](N[C@]1(C)C(=O)NCCC(O)=O)c1ccccc1)[N+]([O-])=O |r| Show InChI InChI=1S/C27H35N3O6/c1-4-18(2)25(36-17-19-11-7-5-8-12-19)22-24(30(34)35)23(20-13-9-6-10-14-20)29-27(22,3)26(33)28-16-15-21(31)32/h5-14,18,22-25,29H,4,15-17H2,1-3H3,(H,28,33)(H,31,32)/t18-,22+,23-,24-,25-,27-/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.76E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ikerchem Ltd. Curated by ChEMBL					Assay Description Inhibition of LFA-1/ICAM-1 interaction in mouse Lim51b cells assessed as PMA-induced adhesion to ICAM-1 expressing HSE cells measured per 10'5 cells ...				J Med Chem 56: 735-47 (2013) Article DOI: 10.1021/jm3016848 BindingDB Entry DOI: 10.7270/Q2862HSF
					More data for this Ligand-Target Pair
Integrin alpha-L (Homo sapiens (Human))	BDBM50426078 (CHEMBL2316248) Show SMILES CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@@H]([C@@H](N[C@]1(C)C(=O)NCCCC(O)=O)c1ccccc1)[N+]([O-])=O |r| Show InChI InChI=1S/C28H37N3O6/c1-4-19(2)26(37-18-20-12-7-5-8-13-20)23-25(31(35)36)24(21-14-9-6-10-15-21)30-28(23,3)27(34)29-17-11-16-22(32)33/h5-10,12-15,19,23-26,30H,4,11,16-18H2,1-3H3,(H,29,34)(H,32,33)/t19-,23+,24-,25-,26-,28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	7.40E+3	n/a	n/a	n/a	n/a	n/a
Ikerchem Ltd. Curated by ChEMBL					Assay Description Binding affinity to I-domain of human integrin alphaL (amino acid residues 128 to 307) plus initial methionine expressed in Escherichia coli by NMR s...				J Med Chem 56: 735-47 (2013) Article DOI: 10.1021/jm3016848 BindingDB Entry DOI: 10.7270/Q2862HSF
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50236238 ((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...) Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |r| Show InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	330	n/a	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Binding affinity to N-terminal His-tagged human VDR LBD canonical site (118 to 427) by direct isothermal titration calorimetric analysis				J Med Chem 57: 4710-9 (2014) Article DOI: 10.1021/jm5002524 BindingDB Entry DOI: 10.7270/Q2PV6MX8
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50236238 ((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...) Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |r| Show InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	9.52E+3	n/a	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Binding affinity to N-terminal His-tagged human VDR LBD low-affinity site (118 to 427) by direct isothermal titration calorimetric analysis				J Med Chem 57: 4710-9 (2014) Article DOI: 10.1021/jm5002524 BindingDB Entry DOI: 10.7270/Q2PV6MX8
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50236238 ((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...) Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |r| Show InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	1.89E+4	n/a	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Binding affinity to N-terminal His-tagged human VDR LBD (118 to 427) by reverse isothermal titration calorimetric analysis				J Med Chem 57: 4710-9 (2014) Article DOI: 10.1021/jm5002524 BindingDB Entry DOI: 10.7270/Q2PV6MX8
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50397073 (CHEMBL2171448) Show SMILES CC\C(=C/C=C/C(O)(C(F)(F)F)C(F)(F)F)c1cccc(OCc2ccc(CO)c(CO)c2)c1 Show InChI InChI=1S/C24H24F6O4/c1-2-17(6-4-10-22(33,23(25,26)27)24(28,29)30)18-5-3-7-21(12-18)34-15-16-8-9-19(13-31)20(11-16)14-32/h3-12,31-33H,2,13-15H2,1H3/b10-4+,17-6+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	5	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Transactivation of GAL4-fused VDR ligand binding domain expressed in human HeLa cells after 16 hrs by luciferase reporter gene assay				J Med Chem 55: 8440-9 (2012) Article DOI: 10.1021/jm300858s BindingDB Entry DOI: 10.7270/Q2X63P3T
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50200182 ((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...) Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r| Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	n/a	n/a	2.5	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Transactivation of full length human VDR expressed in human HeLa cells assessed as increase in CYP24 transcription after 18 hrs by luciferase reporte...				J Med Chem 55: 8440-9 (2012) Article DOI: 10.1021/jm300858s BindingDB Entry DOI: 10.7270/Q2X63P3T
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50397075 (CHEMBL2171446) Show SMILES CC\C(=C/C=C/C(O)(CC)CC)c1cccc(OCc2ccc(CO)c(CO)c2)c1 Show InChI InChI=1S/C26H34O4/c1-4-21(10-8-14-26(29,5-2)6-3)22-9-7-11-25(16-22)30-19-20-12-13-23(17-27)24(15-20)18-28/h7-16,27-29H,4-6,17-19H2,1-3H3/b14-8+,21-10+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	49	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Transactivation of full length human VDR expressed in human HeLa cells assessed as increase in CYP24 transcription after 18 hrs by luciferase reporte...				J Med Chem 55: 8440-9 (2012) Article DOI: 10.1021/jm300858s BindingDB Entry DOI: 10.7270/Q2X63P3T
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50397074 (CHEMBL2171447) Show SMILES CC\C(=C/C=C/C(O)(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c(CO)c2)c1 Show InChI InChI=1S/C25H26F6O3/c1-2-19(7-4-12-23(34,24(26,27)28)25(29,30)31)20-6-3-5-17(13-20)8-9-18-10-11-21(15-32)22(14-18)16-33/h3-7,10-14,32-34H,2,8-9,15-16H2,1H3/b12-4+,19-7+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.80	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Transactivation of full length human VDR expressed in human HeLa cells assessed as increase in CYP24 transcription after 18 hrs by luciferase reporte...				J Med Chem 55: 8440-9 (2012) Article DOI: 10.1021/jm300858s BindingDB Entry DOI: 10.7270/Q2X63P3T
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50397076 (CHEMBL2171449) Show SMILES CCCc1cc(ccc1-c1cc(OCc2ccc(CO)c(CO)c2)ccc1CC)C(O)(CC)CC Show InChI InChI=1S/C31H40O4/c1-5-9-24-17-27(31(34,7-3)8-4)13-15-29(24)30-18-28(14-12-23(30)6-2)35-21-22-10-11-25(19-32)26(16-22)20-33/h10-18,32-34H,5-9,19-21H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.20	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Transactivation of full length human VDR expressed in human HeLa cells assessed as increase in CYP24 transcription after 18 hrs by luciferase reporte...				J Med Chem 55: 8440-9 (2012) Article DOI: 10.1021/jm300858s BindingDB Entry DOI: 10.7270/Q2X63P3T
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50397077 (CHEMBL2171450) Show SMILES CCCc1cc(ccc1-c1cc(CCc2ccc(CO)c(CO)c2)ccc1C)C(O)(CC)CC Show InChI InChI=1S/C31H40O3/c1-5-8-25-19-28(31(34,6-2)7-3)15-16-29(25)30-18-24(10-9-22(30)4)12-11-23-13-14-26(20-32)27(17-23)21-33/h9-10,13-19,32-34H,5-8,11-12,20-21H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.5	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Transactivation of full length human VDR expressed in human HeLa cells assessed as increase in CYP24 transcription after 18 hrs by luciferase reporte...				J Med Chem 55: 8440-9 (2012) Article DOI: 10.1021/jm300858s BindingDB Entry DOI: 10.7270/Q2X63P3T
					More data for this Ligand-Target Pair
Integrin alpha-L (Homo sapiens (Human))	BDBM34168 (LOVASTATIN | MLS000069585 | SMR000058779 | US91151...) Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 |c:13,t:11| Show InChI InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	n/a	1.29E+4	n/a	n/a	n/a	n/a	n/a
Ikerchem Ltd. Curated by ChEMBL					Assay Description Binding affinity to I-domain of human integrin alphaL (amino acid residues 128 to 307) plus initial methionine expressed in Escherichia coli by NMR s...				J Med Chem 56: 735-47 (2013) Article DOI: 10.1021/jm3016848 BindingDB Entry DOI: 10.7270/Q2862HSF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrin alpha-L (Homo sapiens (Human))	BDBM50426077 (CHEMBL2315999) Show SMILES CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@@H]([C@@H](N[C@]1(C)C(=O)NCCC(O)=O)c1ccccc1)[N+]([O-])=O |r| Show InChI InChI=1S/C27H35N3O6/c1-4-18(2)25(36-17-19-11-7-5-8-12-19)22-24(30(34)35)23(20-13-9-6-10-14-20)29-27(22,3)26(33)28-16-15-21(31)32/h5-14,18,22-25,29H,4,15-17H2,1-3H3,(H,28,33)(H,31,32)/t18-,22+,23-,24-,25-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	1.01E+4	n/a	n/a	n/a	n/a	n/a
Ikerchem Ltd. Curated by ChEMBL					Assay Description Binding affinity to I-domain of human integrin alphaL (amino acid residues 128 to 307) plus initial methionine expressed in Escherichia coli by NMR s...				J Med Chem 56: 735-47 (2013) Article DOI: 10.1021/jm3016848 BindingDB Entry DOI: 10.7270/Q2862HSF
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50397074 (CHEMBL2171447) Show SMILES CC\C(=C/C=C/C(O)(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c(CO)c2)c1 Show InChI InChI=1S/C25H26F6O3/c1-2-19(7-4-12-23(34,24(26,27)28)25(29,30)31)20-6-3-5-17(13-20)8-9-18-10-11-21(15-32)22(14-18)16-33/h3-7,10-14,32-34H,2,8-9,15-16H2,1H3/b12-4+,19-7+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.70	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Transactivation of GAL4-fused VDR ligand binding domain expressed in human HeLa cells after 16 hrs by luciferase reporter gene assay				J Med Chem 55: 8440-9 (2012) Article DOI: 10.1021/jm300858s BindingDB Entry DOI: 10.7270/Q2X63P3T
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50200182 ((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...) Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r| Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	n/a	n/a	1	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Transactivation of GAL4-fused VDR ligand binding domain expressed in human HeLa cells after 16 hrs by luciferase reporter gene assay				J Med Chem 55: 8440-9 (2012) Article DOI: 10.1021/jm300858s BindingDB Entry DOI: 10.7270/Q2X63P3T
					More data for this Ligand-Target Pair