Compile Data Set for Download or QSAR

Found 18 hits with Last Name = 'vinnik' 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-4/beta-7 (Homo sapiens (Human))	BDBM314067 (US9610264, Compound 4) Show SMILES O=C(CN1CCN(Cc2ccsc2)CC1)Nc1ccccc1C(=O)NCc1ccccc1 Show InChI InChI=1S/C25H28N4O2S/c30-24(18-29-13-11-28(12-14-29)17-21-10-15-32-19-21)27-23-9-5-4-8-22(23)25(31)26-16-20-6-2-1-3-7-20/h1-10,15,19H,11-14,16-18H2,(H,26,31)(H,27,30)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	0.270	n/a	n/a	n/a	n/a	n/a	n/a
KFLP BIOTECH, LLC US Patent					Assay Description The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...				US Patent US9610264 (2017) BindingDB Entry DOI: 10.7270/Q2KH0QD4
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM314059 (US9610264, Compound 1) Show SMILES O=C(CCc1ccccc1)Nc1ccccc1C(=O)NCc1ccccc1 Show InChI InChI=1S/C23H22N2O2/c26-22(16-15-18-9-3-1-4-10-18)25-21-14-8-7-13-20(21)23(27)24-17-19-11-5-2-6-12-19/h1-14H,15-17H2,(H,24,27)(H,25,26)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	0.330	n/a	n/a	n/a	n/a	n/a	n/a
KFLP BIOTECH, LLC US Patent					Assay Description The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...				US Patent US9610264 (2017) BindingDB Entry DOI: 10.7270/Q2KH0QD4
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM314070 (US9610264, Compound 6) Show SMILES CC(N1CCN(CC(=O)Nc2ccccc2C(=O)NCc2ccc(C)cc2)CC1)C(=O)NC1CC1 Show InChI InChI=1S/C27H35N5O3/c1-19-7-9-21(10-8-19)17-28-27(35)23-5-3-4-6-24(23)30-25(33)18-31-13-15-32(16-14-31)20(2)26(34)29-22-11-12-22/h3-10,20,22H,11-18H2,1-2H3,(H,28,35)(H,29,34)(H,30,33)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	0.460	n/a	n/a	n/a	n/a	n/a	n/a
KFLP BIOTECH, LLC US Patent					Assay Description The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...				US Patent US9610264 (2017) BindingDB Entry DOI: 10.7270/Q2KH0QD4
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM314068 (US9610264, Compound 5) Show SMILES CC(NC(=O)c1ccccc1NC(=O)CN1C(=O)N(Cc2ccccc2)C(=O)C1=O)c1ccccc1 Show InChI InChI=1S/C27H24N4O5/c1-18(20-12-6-3-7-13-20)28-24(33)21-14-8-9-15-22(21)29-23(32)17-31-26(35)25(34)30(27(31)36)16-19-10-4-2-5-11-19/h2-15,18H,16-17H2,1H3,(H,28,33)(H,29,32)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	0.610	n/a	n/a	n/a	n/a	n/a	n/a
KFLP BIOTECH, LLC US Patent					Assay Description The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...				US Patent US9610264 (2017) BindingDB Entry DOI: 10.7270/Q2KH0QD4
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM314068 (US9610264, Compound 5) Show SMILES CC(NC(=O)c1ccccc1NC(=O)CN1C(=O)N(Cc2ccccc2)C(=O)C1=O)c1ccccc1 Show InChI InChI=1S/C27H24N4O5/c1-18(20-12-6-3-7-13-20)28-24(33)21-14-8-9-15-22(21)29-23(32)17-31-26(35)25(34)30(27(31)36)16-19-10-4-2-5-11-19/h2-15,18H,16-17H2,1H3,(H,28,33)(H,29,32)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	0.640	n/a	n/a	n/a	n/a	n/a	n/a
KFLP BIOTECH, LLC US Patent					Assay Description The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...				US Patent US9610264 (2017) BindingDB Entry DOI: 10.7270/Q2KH0QD4
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM314065 (US9610264, Compound 2) Show SMILES Fc1ccc(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1 Show InChI InChI=1S/C22H19FN2O2/c23-18-12-10-16(11-13-18)14-21(26)25-20-9-5-4-8-19(20)22(27)24-15-17-6-2-1-3-7-17/h1-13H,14-15H2,(H,24,27)(H,25,26)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	0.890	n/a	n/a	n/a	n/a	n/a	n/a
KFLP BIOTECH, LLC US Patent					Assay Description The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...				US Patent US9610264 (2017) BindingDB Entry DOI: 10.7270/Q2KH0QD4
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM314071 (US9610264, Compound 7) Show SMILES CC1(NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1=O)c1ccc(F)cc1 Show InChI InChI=1S/C26H23FN4O4/c1-26(18-11-13-19(27)14-12-18)24(34)31(25(35)30-26)16-22(32)29-21-10-6-5-9-20(21)23(33)28-15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,28,33)(H,29,32)(H,30,35)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	0.980	n/a	n/a	n/a	n/a	n/a	n/a
KFLP BIOTECH, LLC US Patent					Assay Description The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...				US Patent US9610264 (2017) BindingDB Entry DOI: 10.7270/Q2KH0QD4
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM314072 (US9610264, Compound 8) Show SMILES CC(C)C(=O)Cc1cccc(c1)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 Show InChI InChI=1S/C26H26N2O3/c1-18(2)24(29)16-20-11-8-12-21(15-20)25(30)28-23-14-7-6-13-22(23)26(31)27-17-19-9-4-3-5-10-19/h3-15,18H,16-17H2,1-2H3,(H,27,31)(H,28,30)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.23	n/a	n/a	n/a	n/a	n/a	n/a
KFLP BIOTECH, LLC US Patent					Assay Description The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...				US Patent US9610264 (2017) BindingDB Entry DOI: 10.7270/Q2KH0QD4
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM314074 (US9610264, Compound 9) Show SMILES CC1CCCCN1CC(=O)Nc1ccccc1C(=O)NCc1ccccc1 Show InChI InChI=1S/C22H27N3O2/c1-17-9-7-8-14-25(17)16-21(26)24-20-13-6-5-12-19(20)22(27)23-15-18-10-3-2-4-11-18/h2-6,10-13,17H,7-9,14-16H2,1H3,(H,23,27)(H,24,26)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	1.53	n/a	n/a	n/a	n/a	n/a	n/a
KFLP BIOTECH, LLC US Patent					Assay Description The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...				US Patent US9610264 (2017) BindingDB Entry DOI: 10.7270/Q2KH0QD4
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM314075 (US9610264, Compound 10) Show SMILES O=C(NCc1ccccc1)c1ccccc1NC(=O)c1cccc(c1)N(=O)=O Show InChI InChI=1S/C21H17N3O4/c25-20(16-9-6-10-17(13-16)24(27)28)23-19-12-5-4-11-18(19)21(26)22-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,22,26)(H,23,25)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem	US Patent	n/a	n/a	1.64	n/a	n/a	n/a	n/a	n/a	n/a
KFLP BIOTECH, LLC US Patent					Assay Description The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...				US Patent US9610264 (2017) BindingDB Entry DOI: 10.7270/Q2KH0QD4
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM314077 (US9610264, Compound 11) Show SMILES Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN2CCC3C=CC=CC3C2)cc1 |c:24,26| Show InChI InChI=1S/C26H29N3O2/c1-19-10-12-20(13-11-19)16-27-26(31)23-8-4-5-9-24(23)28-25(30)18-29-15-14-21-6-2-3-7-22(21)17-29/h2-13,21-22H,14-18H2,1H3,(H,27,31)(H,28,30)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.19	n/a	n/a	n/a	n/a	n/a	n/a
KFLP BIOTECH, LLC US Patent					Assay Description The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...				US Patent US9610264 (2017) BindingDB Entry DOI: 10.7270/Q2KH0QD4
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM314078 (US9610264, Compound 12) Show SMILES CCC(=O)Nc1cccc(c1)C(=O)Nc1ccccc1C(=O)NCc1ccc(C)cc1 Show InChI InChI=1S/C25H25N3O3/c1-3-23(29)27-20-8-6-7-19(15-20)24(30)28-22-10-5-4-9-21(22)25(31)26-16-18-13-11-17(2)12-14-18/h4-15H,3,16H2,1-2H3,(H,26,31)(H,27,29)(H,28,30)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	2.45	n/a	n/a	n/a	n/a	n/a	n/a
KFLP BIOTECH, LLC US Patent					Assay Description The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...				US Patent US9610264 (2017) BindingDB Entry DOI: 10.7270/Q2KH0QD4
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM314079 (US9610264, Compound 14) Show SMILES CCOC(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)CC1 Show InChI InChI=1S/C24H30N4O4/c1-3-32-24(31)28-15-13-27(14-16-28)17-22(29)26-21-12-8-7-11-20(21)23(30)25-18(2)19-9-5-4-6-10-19/h4-12,18H,3,13-17H2,1-2H3,(H,25,30)(H,26,29)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.64	n/a	n/a	n/a	n/a	n/a	n/a
KFLP BIOTECH, LLC US Patent					Assay Description The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...				US Patent US9610264 (2017) BindingDB Entry DOI: 10.7270/Q2KH0QD4
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM314080 (US9610264, Compound 13) Show SMILES CC(NC(=O)c1ccccc1NC(=O)CN1CCc2ccccc12)c1ccccc1 Show InChI InChI=1S/C25H25N3O2/c1-18(19-9-3-2-4-10-19)26-25(30)21-12-6-7-13-22(21)27-24(29)17-28-16-15-20-11-5-8-14-23(20)28/h2-14,18H,15-17H2,1H3,(H,26,30)(H,27,29)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
KFLP BIOTECH, LLC US Patent					Assay Description The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...				US Patent US9610264 (2017) BindingDB Entry DOI: 10.7270/Q2KH0QD4
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM314081 (US9610264, Compound 15) Show SMILES CC(NC(=O)c1ccccc1NC(=O)CN1C(=O)NC(Cc2ccccc2)C1=O)c1ccccc1 Show InChI InChI=1S/C27H26N4O4/c1-18(20-12-6-3-7-13-20)28-25(33)21-14-8-9-15-22(21)29-24(32)17-31-26(34)23(30-27(31)35)16-19-10-4-2-5-11-19/h2-15,18,23H,16-17H2,1H3,(H,28,33)(H,29,32)(H,30,35)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	4.67	n/a	n/a	n/a	n/a	n/a	n/a
KFLP BIOTECH, LLC US Patent					Assay Description The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...				US Patent US9610264 (2017) BindingDB Entry DOI: 10.7270/Q2KH0QD4
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM314066 (US9610264, Compound 3) Show SMILES Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN2CCc3ccccc23)cc1 Show InChI InChI=1S/C25H25N3O2/c1-18-10-12-19(13-11-18)16-26-25(30)21-7-3-4-8-22(21)27-24(29)17-28-15-14-20-6-2-5-9-23(20)28/h2-13H,14-17H2,1H3,(H,26,30)(H,27,29)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	19.2	n/a	n/a	n/a	n/a	n/a	n/a
KFLP BIOTECH, LLC US Patent					Assay Description The studies began by screening for the optimal protein concentrations for the method. The studies were conducted in goat anti-mouse IgG coated black ...				US Patent US9610264 (2017) BindingDB Entry DOI: 10.7270/Q2KH0QD4
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50490577 (CHEMBL497058) Show SMILES CN(C)Cc1ccc(CSCCNC(=O)Nc2ccc(C)c(Cl)c2)o1 Show InChI InChI=1S/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Drexel University College of Medicine Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid				Bioorg Med Chem Lett 23: 1132-5 (2013) Article DOI: 10.1016/j.bmcl.2012.11.041 BindingDB Entry DOI: 10.7270/Q25X2CV0
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50490577 (CHEMBL497058) Show SMILES CN(C)Cc1ccc(CSCCNC(=O)Nc2ccc(C)c(Cl)c2)o1 Show InChI InChI=1S/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	8.00E+5	n/a	n/a	n/a	n/a	n/a
Drexel University College of Medicine Curated by ChEMBL					Assay Description Binding affinity to HIV1 capsid				Bioorg Med Chem Lett 23: 1132-5 (2013) Article DOI: 10.1016/j.bmcl.2012.11.041 BindingDB Entry DOI: 10.7270/Q25X2CV0
					More data for this Ligand-Target Pair