Compile Data Set for Download or QSAR

Found 329 hits with Last Name = 'hoffman' and Initial = 'wf'   

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))	BDBM50107412 (3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyr...) Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1cnc2ccccc2c1 Show InChI InChI=1S/C28H31N5O4/c34-25(32-24(15-26(35)36)21-14-20-4-1-2-6-23(20)30-16-21)17-33-13-11-19(28(33)37)8-10-22-9-7-18-5-3-12-29-27(18)31-22/h1-2,4,6-7,9,14,16,19,24H,3,5,8,10-13,15,17H2,(H,29,31)(H,32,34)(H,35,36)/t19-,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin				Bioorg Med Chem Lett 12: 31-4 (2001) BindingDB Entry DOI: 10.7270/Q24J0G8R
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50092512 (2-Benzenesulfonylamino-3-{4-[2-(5,6,7,8-tetrahydro...) Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCc2ccc3CCCNc3n2)cc1)NS(=O)(=O)c1ccccc1 Show InChI InChI=1S/C26H28N4O5S/c31-25(28-17-23(26(32)33)30-36(34,35)22-6-2-1-3-7-22)20-11-8-18(9-12-20)10-14-21-15-13-19-5-4-16-27-24(19)29-21/h1-3,6-9,11-13,15,23,30H,4-5,10,14,16-17H2,(H,27,29)(H,28,31)(H,32,33)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombinant alphaV-beta3				J Med Chem 43: 3736-45 (2000) BindingDB Entry DOI: 10.7270/Q2833T7B
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50092511 (3-{4-[2-(6-Amino-pyridin-2-yl)-ethyl]-benzoylamino...) Show SMILES Nc1cccc(CCc2ccc(cc2)C(=O)NC[C@H](NS(=O)(=O)c2ccc(I)cc2)C(O)=O)n1 Show InChI InChI=1S/C23H23IN4O5S/c24-17-9-12-19(13-10-17)34(32,33)28-20(23(30)31)14-26-22(29)16-7-4-15(5-8-16)6-11-18-2-1-3-21(25)27-18/h1-5,7-10,12-13,20,28H,6,11,14H2,(H2,25,27)(H,26,29)(H,30,31)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombinant alphaV-beta3				J Med Chem 43: 3736-45 (2000) BindingDB Entry DOI: 10.7270/Q2833T7B
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50092511 (3-{4-[2-(6-Amino-pyridin-2-yl)-ethyl]-benzoylamino...) Show SMILES Nc1cccc(CCc2ccc(cc2)C(=O)NC[C@H](NS(=O)(=O)c2ccc(I)cc2)C(O)=O)n1 Show InChI InChI=1S/C23H23IN4O5S/c24-17-9-12-19(13-10-17)34(32,33)28-20(23(30)31)14-26-22(29)16-7-4-15(5-8-16)6-11-18-2-1-3-21(25)27-18/h1-5,7-10,12-13,20,28H,6,11,14H2,(H2,25,27)(H,26,29)(H,30,31)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor				J Med Chem 43: 3736-45 (2000) BindingDB Entry DOI: 10.7270/Q2833T7B
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50107410 (3-(2,3-Dihydro-benzofuran-6-yl)-3-(2-{2-oxo-3-[2-(...) Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1ccc2CCOc2c1 Show InChI InChI=1S/C27H32N4O5/c32-24(30-22(15-25(33)34)20-4-3-17-10-13-36-23(17)14-20)16-31-12-9-19(27(31)35)6-8-21-7-5-18-2-1-11-28-26(18)29-21/h3-5,7,14,19,22H,1-2,6,8-13,15-16H2,(H,28,29)(H,30,32)(H,33,34)/t19-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.110	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin				Bioorg Med Chem Lett 12: 31-4 (2001) BindingDB Entry DOI: 10.7270/Q24J0G8R
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50107411 ((S)-3-(2-Oxo-2,3-dihydro-benzooxazol-6-yl)-3-(2-{(...) Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1ccc2[nH]c(=O)oc2c1 Show InChI InChI=1S/C26H29N5O6/c32-22(29-20(13-23(33)34)17-5-8-19-21(12-17)37-26(36)30-19)14-31-11-9-16(25(31)35)4-7-18-6-3-15-2-1-10-27-24(15)28-18/h3,5-6,8,12,16,20H,1-2,4,7,9-11,13-14H2,(H,27,28)(H,29,32)(H,30,36)(H,33,34)/t16-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.290	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin				Bioorg Med Chem Lett 12: 31-4 (2001) BindingDB Entry DOI: 10.7270/Q24J0G8R
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50092512 (2-Benzenesulfonylamino-3-{4-[2-(5,6,7,8-tetrahydro...) Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCc2ccc3CCCNc3n2)cc1)NS(=O)(=O)c1ccccc1 Show InChI InChI=1S/C26H28N4O5S/c31-25(28-17-23(26(32)33)30-36(34,35)22-6-2-1-3-7-22)20-11-8-18(9-12-20)10-14-21-15-13-19-5-4-16-27-24(19)29-21/h1-3,6-9,11-13,15,23,30H,4-5,10,14,16-17H2,(H,27,29)(H,28,31)(H,32,33)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor				J Med Chem 43: 3736-45 (2000) BindingDB Entry DOI: 10.7270/Q2833T7B
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50107407 (3-(4-Ethoxy-3-fluoro-phenyl)-3-(2-{2-oxo-3-[2-(5,6...) Show SMILES CCOc1ccc(cc1F)[C@H](CC(O)=O)NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O Show InChI InChI=1S/C27H33FN4O5/c1-2-37-23-10-7-19(14-21(23)28)22(15-25(34)35)31-24(33)16-32-13-11-18(27(32)36)6-9-20-8-5-17-4-3-12-29-26(17)30-20/h5,7-8,10,14,18,22H,2-4,6,9,11-13,15-16H2,1H3,(H,29,30)(H,31,33)(H,34,35)/t18-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.310	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin				Bioorg Med Chem Lett 12: 31-4 (2001) BindingDB Entry DOI: 10.7270/Q24J0G8R
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50107415 (3-Benzo[1,3]dioxol-5-yl-3-(2-{2-oxo-3-[2-(5,6,7,8-...) Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C26H30N4O6/c31-23(29-20(13-24(32)33)18-5-8-21-22(12-18)36-15-35-21)14-30-11-9-17(26(30)34)4-7-19-6-3-16-2-1-10-27-25(16)28-19/h3,5-6,8,12,17,20H,1-2,4,7,9-11,13-15H2,(H,27,28)(H,29,31)(H,32,33)/t17-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.320	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin				Bioorg Med Chem Lett 12: 31-4 (2001) BindingDB Entry DOI: 10.7270/Q24J0G8R
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50107397 ((S)-3-(2-{(S)-2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]...) Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1cccnc1 Show InChI InChI=1S/C24H29N5O4/c30-21(28-20(13-22(31)32)18-4-1-10-25-14-18)15-29-12-9-17(24(29)33)6-8-19-7-5-16-3-2-11-26-23(16)27-19/h1,4-5,7,10,14,17,20H,2-3,6,8-9,11-13,15H2,(H,26,27)(H,28,30)(H,31,32)/t17-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.350	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin				Bioorg Med Chem Lett 12: 31-4 (2001) BindingDB Entry DOI: 10.7270/Q24J0G8R
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50107397 ((S)-3-(2-{(S)-2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]...) Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1cccnc1 Show InChI InChI=1S/C24H29N5O4/c30-21(28-20(13-22(31)32)18-4-1-10-25-14-18)15-29-12-9-17(24(29)33)6-8-19-7-5-16-3-2-11-26-23(16)27-19/h1,4-5,7,10,14,17,20H,2-3,6,8-9,11-13,15H2,(H,26,27)(H,28,30)(H,31,32)/t17-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.350	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay				Bioorg Med Chem Lett 12: 25-9 (2001) BindingDB Entry DOI: 10.7270/Q289171X
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50092509 ((S)-3-{4-[2-(6-Amino-pyridin-2-yl)-ethyl]-benzoyla...) Show SMILES Nc1cccc(CCc2ccc(cc2)C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(O)=O)n1 Show InChI InChI=1S/C23H24N4O5S/c24-21-8-4-5-18(26-21)14-11-16-9-12-17(13-10-16)22(28)25-15-20(23(29)30)27-33(31,32)19-6-2-1-3-7-19/h1-10,12-13,20,27H,11,14-15H2,(H2,24,26)(H,25,28)(H,29,30)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor				J Med Chem 43: 3736-45 (2000) BindingDB Entry DOI: 10.7270/Q2833T7B
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50092509 ((S)-3-{4-[2-(6-Amino-pyridin-2-yl)-ethyl]-benzoyla...) Show SMILES Nc1cccc(CCc2ccc(cc2)C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(O)=O)n1 Show InChI InChI=1S/C23H24N4O5S/c24-21-8-4-5-18(26-21)14-11-16-9-12-17(13-10-16)22(28)25-15-20(23(29)30)27-33(31,32)19-6-2-1-3-7-19/h1-10,12-13,20,27H,11,14-15H2,(H2,24,26)(H,25,28)(H,29,30)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.440	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombinant alphaV-beta3				J Med Chem 43: 3736-45 (2000) BindingDB Entry DOI: 10.7270/Q2833T7B
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50107417 (3-(3-Fluoro-4-methoxy-phenyl)-3-(2-{2-oxo-3-[2-(5,...) Show SMILES COc1ccc(cc1F)[C@H](CC(O)=O)NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O Show InChI InChI=1S/C26H31FN4O5/c1-36-22-9-6-18(13-20(22)27)21(14-24(33)34)30-23(32)15-31-12-10-17(26(31)35)5-8-19-7-4-16-3-2-11-28-25(16)29-19/h4,6-7,9,13,17,21H,2-3,5,8,10-12,14-15H2,1H3,(H,28,29)(H,30,32)(H,33,34)/t17-,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.490	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin				Bioorg Med Chem Lett 12: 31-4 (2001) BindingDB Entry DOI: 10.7270/Q24J0G8R
					More data for this Ligand-Target Pair
Kinesin-like protein KIF11 (Homo sapiens (Human))	BDBM50181139 ((S)-2-amino-2-cyclopropyl-1-((S)-4-(2,5-difluoroph...) Show SMILES N[C@@H](C1CC1)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:10| Show InChI InChI=1S/C21H20F2N2O2/c22-15-6-7-18(23)17(10-15)14-9-19(13-2-1-3-16(26)8-13)25(11-14)21(27)20(24)12-4-5-12/h1-3,6-10,12,19-20,26H,4-5,11,24H2/t19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of KSP by ATPase assay				Bioorg Med Chem Lett 16: 1780-3 (2006) Article DOI: 10.1016/j.bmcl.2005.12.094 BindingDB Entry DOI: 10.7270/Q2PZ58D2
					More data for this Ligand-Target Pair				3D Structure (docked)
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50107413 (3-(2-Fluoro-biphenyl-4-yl)-3-(2-{2-oxo-3-[2-(5,6,7...) Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1ccc(c(F)c1)-c1ccccc1 Show InChI InChI=1S/C31H33FN4O4/c32-26-17-23(10-13-25(26)20-5-2-1-3-6-20)27(18-29(38)39)35-28(37)19-36-16-14-22(31(36)40)9-12-24-11-8-21-7-4-15-33-30(21)34-24/h1-3,5-6,8,10-11,13,17,22,27H,4,7,9,12,14-16,18-19H2,(H,33,34)(H,35,37)(H,38,39)/t22-,27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.570	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin				Bioorg Med Chem Lett 12: 31-4 (2001) BindingDB Entry DOI: 10.7270/Q24J0G8R
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50092508 (2-Benzenesulfonylamino-3-{4-[2-(1,4,5,6-tetrahydro...) Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)NS(=O)(=O)c1ccccc1 |t:16| Show InChI InChI=1S/C22H27N5O6S/c28-20(26-15-19(21(29)30)27-34(31,32)18-5-2-1-3-6-18)16-7-9-17(10-8-16)33-14-13-25-22-23-11-4-12-24-22/h1-3,5-10,19,27H,4,11-15H2,(H,26,28)(H,29,30)(H2,23,24,25)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor				J Med Chem 43: 3736-45 (2000) BindingDB Entry DOI: 10.7270/Q2833T7B
					More data for this Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (Rattus norvegicus (rat))	BDBM50003240 (2,2-Dimethyl-butyric acid 8-[2-(4-hydroxy-6-oxo-te...) Show SMILES CCC(C)(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)C12 |c:14,t:12| Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19?,20-,21-,23?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of solubilized, purified rat liver HMG-CoA reductase.				J Med Chem 29: 849-52 (1986) BindingDB Entry DOI: 10.7270/Q2BZ652M
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50092508 (2-Benzenesulfonylamino-3-{4-[2-(1,4,5,6-tetrahydro...) Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)NS(=O)(=O)c1ccccc1 |t:16| Show InChI InChI=1S/C22H27N5O6S/c28-20(26-15-19(21(29)30)27-34(31,32)18-5-2-1-3-6-18)16-7-9-17(10-8-16)33-14-13-25-22-23-11-4-12-24-22/h1-3,5-10,19,27H,4,11-15H2,(H,26,28)(H,29,30)(H2,23,24,25)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.930	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombinant alphaV-beta3				J Med Chem 43: 3736-45 (2000) BindingDB Entry DOI: 10.7270/Q2833T7B
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50107399 ((S)-3-(2-{(R)-2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]...) Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1=O)c1cccnc1 Show InChI InChI=1S/C24H29N5O4/c30-21(28-20(13-22(31)32)18-4-1-10-25-14-18)15-29-12-9-17(24(29)33)6-8-19-7-5-16-3-2-11-26-23(16)27-19/h1,4-5,7,10,14,17,20H,2-3,6,8-9,11-13,15H2,(H,26,27)(H,28,30)(H,31,32)/t17-,20+/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.940	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of a non-peptide radioligand from human recombinant alphaV-beta3 integrin				Bioorg Med Chem Lett 12: 25-9 (2001) BindingDB Entry DOI: 10.7270/Q289171X
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50107419 (3-(2,3-Dihydro-benzofuran-5-yl)-3-(2-{2-oxo-3-[2-(...) Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1ccc2OCCc2c1 Show InChI InChI=1S/C27H32N4O5/c32-24(30-22(15-25(33)34)19-5-8-23-20(14-19)10-13-36-23)16-31-12-9-18(27(31)35)4-7-21-6-3-17-2-1-11-28-26(17)29-21/h3,5-6,8,14,18,22H,1-2,4,7,9-13,15-16H2,(H,28,29)(H,30,32)(H,33,34)/t18-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin				Bioorg Med Chem Lett 12: 31-4 (2001) BindingDB Entry DOI: 10.7270/Q24J0G8R
					More data for this Ligand-Target Pair
Kinesin-like protein KIF11 (Homo sapiens (Human))	BDBM50181138 ((S)-2-amino-1-((S)-4-(2,5-difluorophenyl)-2-(3-hyd...) Show SMILES CC(C)[C@H](N)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:9| Show InChI InChI=1S/C21H22F2N2O2/c1-12(2)20(24)21(27)25-11-14(17-10-15(22)6-7-18(17)23)9-19(25)13-4-3-5-16(26)8-13/h3-10,12,19-20,26H,11,24H2,1-2H3/t19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of KSP by ATPase assay				Bioorg Med Chem Lett 16: 1780-3 (2006) Article DOI: 10.1016/j.bmcl.2005.12.094 BindingDB Entry DOI: 10.7270/Q2PZ58D2
					More data for this Ligand-Target Pair				3D Structure (docked)
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50107403 ((S)-3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naph...) Show SMILES OC(=O)C[C@H](NC(=O)CN1CCCC(CCc2ccc3CCCNc3n2)C1=O)c1cccnc1 Show InChI InChI=1S/C25H31N5O4/c31-22(29-21(14-23(32)33)19-5-1-11-26-15-19)16-30-13-3-6-18(25(30)34)8-10-20-9-7-17-4-2-12-27-24(17)28-20/h1,5,7,9,11,15,18,21H,2-4,6,8,10,12-14,16H2,(H,27,28)(H,29,31)(H,32,33)/t18?,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay				Bioorg Med Chem Lett 12: 25-9 (2001) BindingDB Entry DOI: 10.7270/Q289171X
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50107404 ((S)-3-Pyridin-3-yl-3-[2-(4-5,6,7,8-tetrahydro-[1,8...) Show SMILES OC(=O)C[C@H](NC(=O)CNC(=O)CCCc1ccc2CCCNc2n1)c1cccnc1 Show InChI InChI=1S/C22H27N5O4/c28-19(7-1-6-17-9-8-15-4-3-11-24-22(15)26-17)25-14-20(29)27-18(12-21(30)31)16-5-2-10-23-13-16/h2,5,8-10,13,18H,1,3-4,6-7,11-12,14H2,(H,24,26)(H,25,28)(H,27,29)(H,30,31)/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay				Bioorg Med Chem Lett 12: 25-9 (2001) BindingDB Entry DOI: 10.7270/Q289171X
					More data for this Ligand-Target Pair
Kinesin-like protein KIF11 (Homo sapiens (Human))	BDBM50181137 ((S)-1-((S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphen...) Show SMILES CC(C)(C)[C@H](O)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:10| Show InChI InChI=1S/C22H23F2NO3/c1-22(2,3)20(27)21(28)25-12-14(17-11-15(23)7-8-18(17)24)10-19(25)13-5-4-6-16(26)9-13/h4-11,19-20,26-27H,12H2,1-3H3/t19-,20+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of KSP by ATPase assay				Bioorg Med Chem Lett 16: 1780-3 (2006) Article DOI: 10.1016/j.bmcl.2005.12.094 BindingDB Entry DOI: 10.7270/Q2PZ58D2
					More data for this Ligand-Target Pair				3D Structure (docked)
3-hydroxy-3-methylglutaryl-coenzyme A reductase (Rattus norvegicus (rat))	BDBM50226270 (CHEMBL3349956) Show SMILES CCC(CC)(CC)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)C12 |c:16,t:14| Show InChI InChI=1S/C27H42O5/c1-6-27(7-2,8-3)26(30)32-23-14-17(4)13-19-10-9-18(5)22(25(19)23)12-11-21-15-20(28)16-24(29)31-21/h9-10,13,17-18,20-23,25,28H,6-8,11-12,14-16H2,1-5H3/t17-,18-,20+,21+,22-,23-,25?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung				J Med Chem 29: 849-52 (1986) BindingDB Entry DOI: 10.7270/Q2BZ652M
					More data for this Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (Rattus norvegicus (rat))	BDBM50226272 (CHEMBL3349944) Show SMILES CCC(C)(CC)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)C12 |c:15,t:13| Show InChI InChI=1S/C26H40O5/c1-6-26(5,7-2)25(29)31-22-13-16(3)12-18-9-8-17(4)21(24(18)22)11-10-20-14-19(27)15-23(28)30-20/h8-9,12,16-17,19-22,24,27H,6-7,10-11,13-15H2,1-5H3/t16-,17-,19+,20+,21-,22-,24?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung				J Med Chem 29: 849-52 (1986) BindingDB Entry DOI: 10.7270/Q2BZ652M
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50107420 (3-(3-Fluoro-phenyl)-3-(2-{2-oxo-3-[2-(5,6,7,8-tetr...) Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1cccc(F)c1 Show InChI InChI=1S/C25H29FN4O4/c26-19-5-1-3-18(13-19)21(14-23(32)33)29-22(31)15-30-12-10-17(25(30)34)7-9-20-8-6-16-4-2-11-27-24(16)28-20/h1,3,5-6,8,13,17,21H,2,4,7,9-12,14-15H2,(H,27,28)(H,29,31)(H,32,33)/t17-,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin				Bioorg Med Chem Lett 12: 31-4 (2001) BindingDB Entry DOI: 10.7270/Q24J0G8R
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50092510 (2-Benzenesulfonylamino-3-[4-(2-guanidino-ethoxy)-b...) Show SMILES NC(=N)NCCOc1ccc(cc1)C(=O)NC[C@H](NS(=O)(=O)c1ccccc1)C(O)=O Show InChI InChI=1S/C19H23N5O6S/c20-19(21)22-10-11-30-14-8-6-13(7-9-14)17(25)23-12-16(18(26)27)24-31(28,29)15-4-2-1-3-5-15/h1-9,16,24H,10-12H2,(H,23,25)(H,26,27)(H4,20,21,22)/t16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor				J Med Chem 43: 3736-45 (2000) BindingDB Entry DOI: 10.7270/Q2833T7B
					More data for this Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (Rattus norvegicus (rat))	BDBM50226271 (CHEMBL3349955) Show SMILES CCCC(CC)(CC)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)C12 |c:17,t:15| Show InChI InChI=1S/C28H44O5/c1-6-13-28(7-2,8-3)27(31)33-24-15-18(4)14-20-10-9-19(5)23(26(20)24)12-11-22-16-21(29)17-25(30)32-22/h9-10,14,18-19,21-24,26,29H,6-8,11-13,15-17H2,1-5H3/t18-,19-,21+,22+,23-,24-,26?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung				J Med Chem 29: 849-52 (1986) BindingDB Entry DOI: 10.7270/Q2BZ652M
					More data for this Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (Homo sapiens (Human))	BDBM24060 ((2S)-2-amino-2-cyclopropyl-1-[(2S)-4-(2,5-difluoro...) Show SMILES [H][C@]1(C=C(CN1C(=O)[C@@H](N)C1CC1)c1cc(F)ccc1F)c1ccccc1 |r,c:2| Show InChI InChI=1S/C21H20F2N2O/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)25(12-15)21(26)20(24)14-6-7-14/h1-5,8-11,14,19-20H,6-7,12,24H2/t19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	7.0	23
Merck Research Laboratories					Assay Description The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...				Bioorg Med Chem Lett 16: 1775-9 (2006) Article DOI: 10.1016/j.bmcl.2006.01.030 BindingDB Entry DOI: 10.7270/Q27W69HG
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50107416 (3-Benzo[b]thiophen-6-yl-3-(2-{2-oxo-3-[2-(5,6,7,8-...) Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1ccc2ccsc2c1 Show InChI InChI=1S/C27H30N4O4S/c32-24(30-22(15-25(33)34)20-4-3-17-10-13-36-23(17)14-20)16-31-12-9-19(27(31)35)6-8-21-7-5-18-2-1-11-28-26(18)29-21/h3-5,7,10,13-14,19,22H,1-2,6,8-9,11-12,15-16H2,(H,28,29)(H,30,32)(H,33,34)/t19-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin				Bioorg Med Chem Lett 12: 31-4 (2001) BindingDB Entry DOI: 10.7270/Q24J0G8R
					More data for this Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (Rattus norvegicus (rat))	BDBM50003235 (2-Methyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrah...) Show SMILES [H][C@](C)(CC)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)C12 |c:14,t:12| 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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung				J Med Chem 29: 849-52 (1986) BindingDB Entry DOI: 10.7270/Q2BZ652M
					More data for this Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (Rattus norvegicus (rat))	BDBM50024628 (2-Methyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrah...) Show SMILES [H][C@@](C)(CC)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)C12 |c:14,t:12| 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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of solubilized, purified rat liver HMG-CoA reductase.				J Med Chem 29: 849-52 (1986) BindingDB Entry DOI: 10.7270/Q2BZ652M
					More data for this Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (Homo sapiens (Human))	BDBM24054 ((2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(p...) Show SMILES [H][C@]1(C=C(CN1C(=O)N(C)C1CCNCC1)c1cc(F)ccc1F)c1ccccc1 |r,c:2| Show InChI InChI=1S/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	7.0	23
Merck Research Laboratories					Assay Description The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...				Bioorg Med Chem Lett 16: 1775-9 (2006) Article DOI: 10.1016/j.bmcl.2006.01.030 BindingDB Entry DOI: 10.7270/Q27W69HG
					More data for this Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (Rattus norvegicus (rat))	BDBM50024637 (2,2-Diethyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tet...) Show SMILES C[C@@H]1C[C@H](OC(=O)C(C)(C)C)C2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1 |c:26,29| Show InChI InChI=1S/C27H42O5/c1-6-27(7-2,8-3)26(30)32-23-14-17(4)13-19-10-9-18(5)22(25(19)23)12-11-21-15-20(28)16-24(29)31-21/h9-10,13,17-18,20-23,25,28H,6-8,11-12,14-16H2,1-5H3/t17-,18-,20+,21?,22-,23-,25?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of solubilized, purified rat liver HMG-CoA reductase.				J Med Chem 29: 849-52 (1986) BindingDB Entry DOI: 10.7270/Q2BZ652M
					More data for this Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (Homo sapiens (Human))	BDBM24061 ((2S)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phen...) Show SMILES [H][C@]1(C=C(CN1C(=O)[C@@H](N)C(C)(C)C)c1cc(F)ccc1F)c1ccccc1 |r,c:2| Show InChI InChI=1S/C22H24F2N2O/c1-22(2,3)20(25)21(27)26-13-15(17-12-16(23)9-10-18(17)24)11-19(26)14-7-5-4-6-8-14/h4-12,19-20H,13,25H2,1-3H3/t19-,20+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	7.0	23
Merck Research Laboratories					Assay Description The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...				Bioorg Med Chem Lett 16: 1775-9 (2006) Article DOI: 10.1016/j.bmcl.2006.01.030 BindingDB Entry DOI: 10.7270/Q27W69HG
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50107401 ((S)-3-(2-{(S)-2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]...) Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)C#C Show InChI InChI=1S/C21H26N4O4/c1-2-16(12-19(27)28)23-18(26)13-25-11-9-15(21(25)29)6-8-17-7-5-14-4-3-10-22-20(14)24-17/h1,5,7,15-16H,3-4,6,8-13H2,(H,22,24)(H,23,26)(H,27,28)/t15-,16+/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay				Bioorg Med Chem Lett 12: 25-9 (2001) BindingDB Entry DOI: 10.7270/Q289171X
					More data for this Ligand-Target Pair
Kinesin-like protein KIF11 (Homo sapiens (Human))	BDBM50181141 ((S)-2-cyclopropyl-1-((S)-4-(2,5-difluorophenyl)-2-...) Show SMILES O[C@@H](C1CC1)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:10| Show InChI InChI=1S/C21H19F2NO3/c22-15-6-7-18(23)17(10-15)14-9-19(13-2-1-3-16(25)8-13)24(11-14)21(27)20(26)12-4-5-12/h1-3,6-10,12,19-20,25-26H,4-5,11H2/t19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of KSP by ATPase assay				Bioorg Med Chem Lett 16: 1780-3 (2006) Article DOI: 10.1016/j.bmcl.2005.12.094 BindingDB Entry DOI: 10.7270/Q2PZ58D2
					More data for this Ligand-Target Pair				3D Structure (docked)
3-hydroxy-3-methylglutaryl-coenzyme A reductase (Rattus norvegicus (rat))	BDBM50024642 (3-Methyl-but-3-enoic acid 8-[2-(4-hydroxy-6-oxo-te...) Show SMILES C[C@@H]1C[C@H](OC(=O)CC(C)=C)C2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1 |c:26,29| Show InChI InChI=1S/C24H34O5/c1-14(2)9-22(26)29-21-11-15(3)10-17-6-5-16(4)20(24(17)21)8-7-19-12-18(25)13-23(27)28-19/h5-6,10,15-16,18-21,24-25H,1,7-9,11-13H2,2-4H3/t15-,16-,18+,19?,20-,21-,24?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of solubilized, purified rat liver HMG-CoA reductase.				J Med Chem 29: 849-52 (1986) BindingDB Entry DOI: 10.7270/Q2BZ652M
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM5358 (N-(6-methoxypyridin-2-yl)-5-phenyl-1,3-thiazol-2-a...) Show SMILES COc1cccc(Nc2ncc(s2)-c2ccccc2)n1 Show InChI InChI=1S/C15H13N3OS/c1-19-14-9-5-8-13(17-14)18-15-16-10-12(20-15)11-6-3-2-4-7-11/h2-10H,1H3,(H,16,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.4	22
Merck Research Laboratories					Assay Description Activated KDR was incubated with 25 uM/10 uCi of [gamma-33P] ATP, poly-Glu/Tyr, and inhibitors in kinase buffer for 15 min at 22 °C. The reactio...				Bioorg Med Chem Lett 14: 2941-5 (2004) Article DOI: 10.1016/j.bmcl.2004.03.052 BindingDB Entry DOI: 10.7270/Q25H7DG7
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM5413 (1-(2-{4-[3-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin...) Show SMILES C(CN1CCCCC1)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccsc1 Show InChI InChI=1S/C23H24N4OS/c1-2-9-26(10-3-1)11-12-28-21-6-4-18(5-7-21)20-14-24-23-22(15-25-27(23)16-20)19-8-13-29-17-19/h4-8,13-17H,1-3,9-12H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.4	22
Merck Research Laboratories					Assay Description Activated KDR was incubated with 25 uM/10 uCi of [gamma-33P] ATP, poly-Glu/Tyr, and inhibitors in kinase buffer for 15 min at 22 °C. The reactio...				Bioorg Med Chem Lett 12: 3537-41 (2002) Article DOI: 10.1016/s0960-894x(02)00827-2 BindingDB Entry DOI: 10.7270/Q2S75DHR
					More data for this Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (Rattus norvegicus (rat))	BDBM50024630 (4,4,4-Trifluoro-3-methyl-butyric acid 8-[2-(4-hydr...) Show SMILES CC(CC(=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)C12)C(F)(F)F |c:12,t:10| Show InChI InChI=1S/C24H33F3O5/c1-13-8-16-5-4-14(2)19(7-6-18-11-17(28)12-22(30)31-18)23(16)20(9-13)32-21(29)10-15(3)24(25,26)27/h4-5,8,13-15,17-20,23,28H,6-7,9-12H2,1-3H3/t13-,14-,15?,17+,18?,19-,20-,23?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of solubilized, purified rat liver HMG-CoA reductase.				J Med Chem 29: 849-52 (1986) BindingDB Entry DOI: 10.7270/Q2BZ652M
					More data for this Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (Homo sapiens (Human))	BDBM24058 ((2S)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phen...) Show SMILES [H][C@]1(C=C(CN1C(=O)[C@@H](N)C(C)C)c1cc(F)ccc1F)c1ccccc1 |r,c:2| Show InChI InChI=1S/C21H22F2N2O/c1-13(2)20(24)21(26)25-12-15(17-11-16(22)8-9-18(17)23)10-19(25)14-6-4-3-5-7-14/h3-11,13,19-20H,12,24H2,1-2H3/t19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	7.0	23
Merck Research Laboratories					Assay Description The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...				Bioorg Med Chem Lett 16: 1775-9 (2006) Article DOI: 10.1016/j.bmcl.2006.01.030 BindingDB Entry DOI: 10.7270/Q27W69HG
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50107406 (3-Benzothiazol-6-yl-3-(2-{2-oxo-3-[2-(5,6,7,8-tetr...) Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1ccc2ncsc2c1 Show InChI InChI=1S/C26H29N5O4S/c32-23(30-21(13-24(33)34)18-5-8-20-22(12-18)36-15-28-20)14-31-11-9-17(26(31)35)4-7-19-6-3-16-2-1-10-27-25(16)29-19/h3,5-6,8,12,15,17,21H,1-2,4,7,9-11,13-14H2,(H,27,29)(H,30,32)(H,33,34)/t17-,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin				Bioorg Med Chem Lett 12: 31-4 (2001) BindingDB Entry DOI: 10.7270/Q24J0G8R
					More data for this Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (Rattus norvegicus (rat))	BDBM50024638 (Adamantane-1-carboxylic acid 8-[2-(4-hydroxy-6-oxo...) Show SMILES C[C@@H]1C[C@H](OC(=O)C23CC4CC(CC(C4)C2)C3)C2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1 |c:35,38,THB:12:11:8:15.13.14| Show InChI InChI=1S/C30H42O5/c1-17-7-22-4-3-18(2)25(6-5-24-12-23(31)13-27(32)34-24)28(22)26(8-17)35-29(33)30-14-19-9-20(15-30)11-21(10-19)16-30/h3-4,7,17-21,23-26,28,31H,5-6,8-16H2,1-2H3/t17-,18-,19?,20?,21?,23+,24?,25-,26-,28?,30?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of solubilized, purified rat liver HMG-CoA reductase.				J Med Chem 29: 849-52 (1986) BindingDB Entry DOI: 10.7270/Q2BZ652M
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50107418 (3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyr...) Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1ccccc1 Show InChI InChI=1S/C25H30N4O4/c30-22(28-21(15-23(31)32)17-5-2-1-3-6-17)16-29-14-12-19(25(29)33)9-11-20-10-8-18-7-4-13-26-24(18)27-20/h1-3,5-6,8,10,19,21H,4,7,9,11-16H2,(H,26,27)(H,28,30)(H,31,32)/t19-,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin				Bioorg Med Chem Lett 12: 31-4 (2001) BindingDB Entry DOI: 10.7270/Q24J0G8R
					More data for this Ligand-Target Pair
Kinesin-like protein KIF11 (Homo sapiens (Human))	BDBM50181142 ((S)-4-(2,5-difluorophenyl)-N-(2-hydroxyethyl)-2-(3...) Show SMILES CN(CCO)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:9| Show InChI InChI=1S/C20H20F2N2O3/c1-23(7-8-25)20(27)24-12-14(17-11-15(21)5-6-18(17)22)10-19(24)13-3-2-4-16(26)9-13/h2-6,9-11,19,25-26H,7-8,12H2,1H3/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of KSP by ATPase assay				Bioorg Med Chem Lett 16: 1780-3 (2006) Article DOI: 10.1016/j.bmcl.2005.12.094 BindingDB Entry DOI: 10.7270/Q2PZ58D2
					More data for this Ligand-Target Pair				3D Structure (docked)
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM5330 (3-{5-[2-(4-acetylpiperazin-1-yl)ethoxy]-1H-indol-2...) Show SMILES CC(=O)N1CCN(CCOc2ccc3[nH]c(cc3c2)-c2cc3ccccc3[nH]c2=O)CC1 Show InChI InChI=1S/C25H26N4O3/c1-17(30)29-10-8-28(9-11-29)12-13-32-20-6-7-23-19(14-20)16-24(26-23)21-15-18-4-2-3-5-22(18)27-25(21)31/h2-7,14-16,26H,8-13H2,1H3,(H,27,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	7.4	22
Merck Research Laboratories					Assay Description Activated KDR was incubated with 25 uM/10 uCi of [gamma-33P] ATP, poly-Glu/Tyr, and inhibitors in kinase buffer for 15 min at 22 °C. The reactio...				Bioorg Med Chem Lett 14: 351-5 (2004) Article DOI: 10.1016/j.bmcl.2003.11.007 BindingDB Entry DOI: 10.7270/Q298856Z
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM5332 (3-{5-[2-(piperidin-1-yl)ethoxy]-1H-indol-2-yl}-1,2...) Show SMILES O=c1[nH]c2ccccc2cc1-c1cc2cc(OCCN3CCCCC3)ccc2[nH]1 Show InChI InChI=1S/C24H25N3O2/c28-24-20(15-17-6-2-3-7-21(17)26-24)23-16-18-14-19(8-9-22(18)25-23)29-13-12-27-10-4-1-5-11-27/h2-3,6-9,14-16,25H,1,4-5,10-13H2,(H,26,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	7.4	22
Merck Research Laboratories					Assay Description Activated KDR was incubated with 25 uM/10 uCi of [gamma-33P] ATP, poly-Glu/Tyr, and inhibitors in kinase buffer for 15 min at 22 °C. The reactio...				Bioorg Med Chem Lett 14: 351-5 (2004) Article DOI: 10.1016/j.bmcl.2003.11.007 BindingDB Entry DOI: 10.7270/Q298856Z
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 329 total )  |  Next  |  Last  >>

Jump to: