Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50041247   

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-V/beta-3 (Homo sapiens (Human))	BDBM50237601 (CHEMBL411941 | CycloRGDfV | [(2S,5R,8S,11S)-5-Benz...) Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]-1=O |r| Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18-,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Texas A& M University Curated by ChEMBL					Assay Description Inhibition of alphaV-beta3 interaction with vitronectin				J Med Chem 39: 4520-6 (1996) Article DOI: 10.1021/jm960276a BindingDB Entry DOI: 10.7270/Q2X06885
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50369582 (CHEMBL114946 | DMP-728) Show SMILES CCC1NC(=O)c2cccc(CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)N(C)C1=O)c2 Show InChI InChI=1S/C25H36N8O7/c1-3-16-24(40)33(2)18(8-5-9-28-25(26)27)23(39)30-13-19(34)31-17(11-20(35)36)22(38)29-12-14-6-4-7-15(10-14)21(37)32-16/h4,6-7,10,16-18H,3,5,8-9,11-13H2,1-2H3,(H,29,38)(H,30,39)(H,31,34)(H,32,37)(H,35,36)(H4,26,27,28)/t16?,17-,18-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Texas A& M University Curated by ChEMBL					Assay Description Inhibition of human platelet aggregation mediated by alpha llb/beta3 interaction with fibrinogen				J Med Chem 39: 4520-6 (1996) Article DOI: 10.1021/jm960276a BindingDB Entry DOI: 10.7270/Q2X06885
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50054481 ((S)-2-[2-((S)-2-{(S)-2-[2-((S)-2-Amino-5-guanidino...) Show SMILES N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(O)=O Show InChI InChI=1S/C24H42N12O11/c25-11(3-1-5-30-23(26)27)19(43)32-9-15(37)34-13(7-17(39)40)21(45)36-12(4-2-6-31-24(28)29)20(44)33-10-16(38)35-14(22(46)47)8-18(41)42/h11-14H,1-10,25H2,(H,32,43)(H,33,44)(H,34,37)(H,35,38)(H,36,45)(H,39,40)(H,41,42)(H,46,47)(H4,26,27,30)(H4,28,29,31)/t11-,12-,13-,14-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Texas A& M University Curated by ChEMBL					Assay Description Inhibition of alphaV-beta3 interaction with vitronectin				J Med Chem 39: 4520-6 (1996) Article DOI: 10.1021/jm960276a BindingDB Entry DOI: 10.7270/Q2X06885
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50054479 (CHEMBL343122 | [(2S,5R,11R,14S)-11-Carboxymethyl-5...) Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CC(O)=O)NC(=O)CNC1=O Show InChI InChI=1S/C24H40N12O10/c25-23(26)29-5-1-3-11-19(43)31-9-15(37)34-14(8-18(41)42)22(46)36-12(4-2-6-30-24(27)28)20(44)32-10-16(38)33-13(7-17(39)40)21(45)35-11/h11-14H,1-10H2,(H,31,43)(H,32,44)(H,33,38)(H,34,37)(H,35,45)(H,36,46)(H,39,40)(H,41,42)(H4,25,26,29)(H4,27,28,30)/t11-,12+,13+,14-	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Texas A& M University Curated by ChEMBL					Assay Description Inhibition of alphaV-beta3 interaction with vitronectin				J Med Chem 39: 4520-6 (1996) Article DOI: 10.1021/jm960276a BindingDB Entry DOI: 10.7270/Q2X06885
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50054478 (CHEMBL343123 | [(2S,5R,11S,14S)-11-Carboxymethyl-5...) Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O Show InChI InChI=1S/C24H40N12O10/c25-23(26)29-5-1-3-11-19(43)31-9-15(37)34-14(8-18(41)42)22(46)36-12(4-2-6-30-24(27)28)20(44)32-10-16(38)33-13(7-17(39)40)21(45)35-11/h11-14H,1-10H2,(H,31,43)(H,32,44)(H,33,38)(H,34,37)(H,35,45)(H,36,46)(H,39,40)(H,41,42)(H4,25,26,29)(H4,27,28,30)/t11-,12+,13-,14-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	320	n/a	n/a	n/a	n/a	n/a	n/a
Texas A& M University Curated by ChEMBL					Assay Description Inhibition of alphaV-beta3 interaction with vitronectin				J Med Chem 39: 4520-6 (1996) Article DOI: 10.1021/jm960276a BindingDB Entry DOI: 10.7270/Q2X06885
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50369582 (CHEMBL114946 | DMP-728) Show SMILES CCC1NC(=O)c2cccc(CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)N(C)C1=O)c2 Show InChI InChI=1S/C25H36N8O7/c1-3-16-24(40)33(2)18(8-5-9-28-25(26)27)23(39)30-13-19(34)31-17(11-20(35)36)22(38)29-12-14-6-4-7-15(10-14)21(37)32-16/h4,6-7,10,16-18H,3,5,8-9,11-13H2,1-2H3,(H,29,38)(H,30,39)(H,31,34)(H,32,37)(H,35,36)(H4,26,27,28)/t16?,17-,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Texas A& M University Curated by ChEMBL					Assay Description Inhibition of alphaV-beta3 interaction with vitronectin				J Med Chem 39: 4520-6 (1996) Article DOI: 10.1021/jm960276a BindingDB Entry DOI: 10.7270/Q2X06885
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50054481 ((S)-2-[2-((S)-2-{(S)-2-[2-((S)-2-Amino-5-guanidino...) Show SMILES N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(O)=O Show InChI InChI=1S/C24H42N12O11/c25-11(3-1-5-30-23(26)27)19(43)32-9-15(37)34-13(7-17(39)40)21(45)36-12(4-2-6-31-24(28)29)20(44)33-10-16(38)35-14(22(46)47)8-18(41)42/h11-14H,1-10,25H2,(H,32,43)(H,33,44)(H,34,37)(H,35,38)(H,36,45)(H,39,40)(H,41,42)(H,46,47)(H4,26,27,30)(H4,28,29,31)/t11-,12-,13-,14-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Texas A& M University Curated by ChEMBL					Assay Description Inhibition of human platelet aggregation mediated by alpha llb/beta3 interaction with fibrinogen				J Med Chem 39: 4520-6 (1996) Article DOI: 10.1021/jm960276a BindingDB Entry DOI: 10.7270/Q2X06885
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50054479 (CHEMBL343122 | [(2S,5R,11R,14S)-11-Carboxymethyl-5...) Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CC(O)=O)NC(=O)CNC1=O Show InChI InChI=1S/C24H40N12O10/c25-23(26)29-5-1-3-11-19(43)31-9-15(37)34-14(8-18(41)42)22(46)36-12(4-2-6-30-24(27)28)20(44)32-10-16(38)33-13(7-17(39)40)21(45)35-11/h11-14H,1-10H2,(H,31,43)(H,32,44)(H,33,38)(H,34,37)(H,35,45)(H,36,46)(H,39,40)(H,41,42)(H4,25,26,29)(H4,27,28,30)/t11-,12+,13+,14-	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Texas A& M University Curated by ChEMBL					Assay Description Inhibition of human platelet aggregation mediated by alpha llb/beta3 interaction with fibrinogen				J Med Chem 39: 4520-6 (1996) Article DOI: 10.1021/jm960276a BindingDB Entry DOI: 10.7270/Q2X06885
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50237601 (CHEMBL411941 | CycloRGDfV | [(2S,5R,8S,11S)-5-Benz...) Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]-1=O |r| Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18-,21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Texas A& M University Curated by ChEMBL					Assay Description Inhibition of human platelet aggregation mediated by alpha llb/beta3 interaction with fibrinogen				J Med Chem 39: 4520-6 (1996) Article DOI: 10.1021/jm960276a BindingDB Entry DOI: 10.7270/Q2X06885
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50054478 (CHEMBL343123 | [(2S,5R,11S,14S)-11-Carboxymethyl-5...) Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O Show InChI InChI=1S/C24H40N12O10/c25-23(26)29-5-1-3-11-19(43)31-9-15(37)34-14(8-18(41)42)22(46)36-12(4-2-6-30-24(27)28)20(44)32-10-16(38)33-13(7-17(39)40)21(45)35-11/h11-14H,1-10H2,(H,31,43)(H,32,44)(H,33,38)(H,34,37)(H,35,45)(H,36,46)(H,39,40)(H,41,42)(H4,25,26,29)(H4,27,28,30)/t11-,12+,13-,14-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Texas A& M University Curated by ChEMBL					Assay Description Inhibition of human platelet aggregation mediated by alpha llb/beta3 interaction with fibrinogen				J Med Chem 39: 4520-6 (1996) Article DOI: 10.1021/jm960276a BindingDB Entry DOI: 10.7270/Q2X06885
					More data for this Ligand-Target Pair