Compile Data Set for Download or QSAR

Found 392 hits with Last Name = 'arkin' and Initial = 'mr'   

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
Cruzipain (Trypanosoma cruzi)	BDBM50303409 (4-amino-6-(diphenylamino)-1,3,5-triazine-2-carboni...) Show SMILES Nc1nc(nc(n1)N(c1ccccc1)c1ccccc1)C#N Show InChI InChI=1S/C16H12N6/c17-11-14-19-15(18)21-16(20-14)22(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,(H2,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Human Genome Research Institute Curated by ChEMBL					Assay Description Competitive inhibition of recombinant Trypanosoma cruzi cruzain by Lineweaver-Burk plot analysis				J Med Chem 53: 52-60 (2010) Article DOI: 10.1021/jm901069a BindingDB Entry DOI: 10.7270/Q2TX3FG5
					More data for this Ligand-Target Pair
Cysteine protease (Trypanosoma brucei rhodesiense)	BDBM50311245 ((S)-4-methyl-2-phenyl-N-(5-phenyl-1-(phenylsulfony...) Show SMILES Cc1nc(sc1C(=O)N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1)-c1ccccc1 |r| Show InChI InChI=1S/C28H26N2O3S2/c1-21-26(34-28(29-21)23-13-7-3-8-14-23)27(31)30-24(18-17-22-11-5-2-6-12-22)19-20-35(32,33)25-15-9-4-10-16-25/h2-16,19-20,24H,17-18H2,1H3,(H,30,31)/b20-19+/t24-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins				Bioorg Med Chem Lett 19: 6218-21 (2009) Article DOI: 10.1016/j.bmcl.2009.08.098 BindingDB Entry DOI: 10.7270/Q26973PF
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50558084 (CHEMBL4799933) Show SMILES Cc1cc2cc(NC(=O)c3cccnc3N)ccc2[nH]1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	740	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Uncompetitive inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM...				Citation and Details Article DOI: 10.1021/acsmedchemlett.5b00396 BindingDB Entry DOI: 10.7270/Q2930XVT
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50558084 (CHEMBL4799933) Show SMILES Cc1cc2cc(NC(=O)c3cccnc3N)ccc2[nH]1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Competitive inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM A...				Citation and Details Article DOI: 10.1021/acsmedchemlett.5b00396 BindingDB Entry DOI: 10.7270/Q2930XVT
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50303420 (6-(3,5-Difluorophenylamino)-9-ethyl-9H-purine-2-ca...) Show SMILES CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N Show InChI InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
National Human Genome Research Institute Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis				J Med Chem 53: 52-60 (2010) Article DOI: 10.1021/jm901069a BindingDB Entry DOI: 10.7270/Q2TX3FG5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cruzipain (Trypanosoma cruzi)	BDBM50303422 (6-(3-chlorophenylamino)-9-cyclopentyl-9H-purine-2-...) Show SMILES Clc1cccc(Nc2nc(nc3n(cnc23)C2CCCC2)C#N)c1 Show InChI InChI=1S/C17H15ClN6/c18-11-4-3-5-12(8-11)21-16-15-17(23-14(9-19)22-16)24(10-20-15)13-6-1-2-7-13/h3-5,8,10,13H,1-2,6-7H2,(H,21,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
National Human Genome Research Institute Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis				J Med Chem 53: 52-60 (2010) Article DOI: 10.1021/jm901069a BindingDB Entry DOI: 10.7270/Q2TX3FG5
					More data for this Ligand-Target Pair				3D Structure (docked)
Cruzipain (Trypanosoma cruzi)	BDBM50303421 (6-(3-Chlorophenylamino)-9-ethyl-9H-purine-2-carbon...) Show SMILES CCn1cnc2c(Nc3cccc(Cl)c3)nc(nc12)C#N Show InChI InChI=1S/C14H11ClN6/c1-2-21-8-17-12-13(19-11(7-16)20-14(12)21)18-10-5-3-4-9(15)6-10/h3-6,8H,2H2,1H3,(H,18,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
National Human Genome Research Institute Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis				J Med Chem 53: 52-60 (2010) Article DOI: 10.1021/jm901069a BindingDB Entry DOI: 10.7270/Q2TX3FG5
					More data for this Ligand-Target Pair				3D Structure (docked)
Cruzipain (Trypanosoma cruzi)	BDBM50303419 (4-(2,2-difluoroethylamino)-6-(3,5-difluorophenylam...) Show SMILES FC(F)CNc1nc(Nc2cc(F)cc(F)c2)nc(n1)C#N Show InChI InChI=1S/C12H8F4N6/c13-6-1-7(14)3-8(2-6)19-12-21-10(4-17)20-11(22-12)18-5-9(15)16/h1-3,9H,5H2,(H2,18,19,20,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
National Human Genome Research Institute Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis				J Med Chem 53: 52-60 (2010) Article DOI: 10.1021/jm901069a BindingDB Entry DOI: 10.7270/Q2TX3FG5
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50303434 (4-(cyclopentylamino)-6-(3-nitrophenylamino)-1,3,5-...) Show SMILES [O-][N+](=O)c1cccc(Nc2nc(NC3CCCC3)nc(n2)C#N)c1 Show InChI InChI=1S/C15H15N7O2/c16-9-13-19-14(17-10-4-1-2-5-10)21-15(20-13)18-11-6-3-7-12(8-11)22(23)24/h3,6-8,10H,1-2,4-5H2,(H2,17,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
National Human Genome Research Institute Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis				J Med Chem 53: 52-60 (2010) Article DOI: 10.1021/jm901069a BindingDB Entry DOI: 10.7270/Q2TX3FG5
					More data for this Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1 (Homo sapiens (Human))	BDBM50333919 ((S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,...) Show SMILES CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)o1 |r| Show InChI InChI=1S/C27H22Cl2N2O8S/c1-40(36,37)22-5-4-17(39-22)12-20(27(34)35)30-25(32)23-19(28)10-16-13-31(8-6-18(16)24(23)29)26(33)15-3-2-14-7-9-38-21(14)11-15/h2-5,7,9-11,20H,6,8,12-13H2,1H3,(H,30,32)(H,34,35)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia 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
TBA Curated by ChEMBL					Assay Description Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...				ACS Med Chem Lett 3: 203-206 (2012) Article DOI: 10.1021/ml2002482 BindingDB Entry DOI: 10.7270/Q2BV7HP5
					More data for this Ligand-Target Pair
Integrin alpha-L/beta-2 (Homo sapiens (Human))	BDBM50333919 ((S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,...) Show SMILES CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)o1 |r| Show InChI InChI=1S/C27H22Cl2N2O8S/c1-40(36,37)22-5-4-17(39-22)12-20(27(34)35)30-25(32)23-19(28)10-16-13-31(8-6-18(16)24(23)29)26(33)15-3-2-14-7-9-38-21(14)11-15/h2-5,7,9-11,20H,6,8,12-13H2,1H3,(H,30,32)(H,34,35)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia 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
Sunesis Pharmaceuticals, Inc Curated by ChEMBL					Assay Description Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells				Bioorg Med Chem Lett 21: 307-10 (2010) Article DOI: 10.1016/j.bmcl.2010.11.014 BindingDB Entry DOI: 10.7270/Q2WW7HXM
					More data for this Ligand-Target Pair
Integrin alpha-L (Homo sapiens (Human))	BDBM50324826 ((2S)-2-(2,6-dichloro-4-(3-hydroxy-3-(3-hydroxyphen...) Show SMILES OC(CCc1cc(Cl)c(C(=O)N[C@@H](CNC(=O)c2cccs2)C(O)=O)c(Cl)c1)c1cccc(O)c1 |r| Show InChI InChI=1S/C24H22Cl2N2O6S/c25-16-9-13(6-7-19(30)14-3-1-4-15(29)11-14)10-17(26)21(16)23(32)28-18(24(33)34)12-27-22(31)20-5-2-8-35-20/h1-5,8-11,18-19,29-30H,6-7,12H2,(H,27,31)(H,28,32)(H,33,34)/t18-,19?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Sunesis Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of LFA1 by ELISA				Bioorg Med Chem Lett 20: 5269-73 (2010) Article DOI: 10.1016/j.bmcl.2010.06.145 BindingDB Entry DOI: 10.7270/Q2N58MKB
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50303410 (4-(3-chlorophenylamino)-6-(cyclopentylamino)-1,3,5...) Show SMILES Clc1cccc(Nc2nc(NC3CCCC3)nc(n2)C#N)c1 Show InChI InChI=1S/C15H15ClN6/c16-10-4-3-7-12(8-10)19-15-21-13(9-17)20-14(22-15)18-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6H2,(H2,18,19,20,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
National Human Genome Research Institute Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis				J Med Chem 53: 52-60 (2010) Article DOI: 10.1021/jm901069a BindingDB Entry DOI: 10.7270/Q2TX3FG5
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50303411 (4-(3-bromophenylamino)-6-(cyclopentylamino)-1,3,5-...) Show SMILES Brc1cccc(Nc2nc(NC3CCCC3)nc(n2)C#N)c1 Show InChI InChI=1S/C15H15BrN6/c16-10-4-3-7-12(8-10)19-15-21-13(9-17)20-14(22-15)18-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6H2,(H2,18,19,20,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
National Human Genome Research Institute Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis				J Med Chem 53: 52-60 (2010) Article DOI: 10.1021/jm901069a BindingDB Entry DOI: 10.7270/Q2TX3FG5
					More data for this Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1 (Homo sapiens (Human))	BDBM50386338 (CHEMBL2048036) Show SMILES CCS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r| Show InChI InChI=1S/C30H26Cl2N2O7S/c1-2-42(39,40)21-5-3-4-17(12-21)13-24(30(37)38)33-28(35)26-23(31)14-20-16-34(10-8-22(20)27(26)32)29(36)19-7-6-18-9-11-41-25(18)15-19/h3-7,9,11-12,14-15,24H,2,8,10,13,16H2,1H3,(H,33,35)(H,37,38)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...				ACS Med Chem Lett 3: 203-206 (2012) Article DOI: 10.1021/ml2002482 BindingDB Entry DOI: 10.7270/Q2BV7HP5
					More data for this Ligand-Target Pair
Intercellular adhesion molecule 1 (Homo sapiens (Human))	BDBM50386331 (CHEMBL2048028) Show SMILES CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r| Show InChI InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.98	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human recombinant ICAM-1 adhesion into human Jurkat cells after 1 hr				ACS Med Chem Lett 3: 203-206 (2012) Article DOI: 10.1021/ml2002482 BindingDB Entry DOI: 10.7270/Q2BV7HP5
					More data for this Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1 (Homo sapiens (Human))	BDBM50386328 (CHEMBL2048025) Show SMILES CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc(Cl)cc2)C(O)=O)c1 |r| Show InChI InChI=1S/C27H23Cl3N2O6S/c1-39(37,38)19-4-2-3-15(11-19)12-22(27(35)36)31-25(33)23-21(29)13-17-14-32(10-9-20(17)24(23)30)26(34)16-5-7-18(28)8-6-16/h2-8,11,13,22H,9-10,12,14H2,1H3,(H,31,33)(H,35,36)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...				ACS Med Chem Lett 3: 203-206 (2012) Article DOI: 10.1021/ml2002482 BindingDB Entry DOI: 10.7270/Q2BV7HP5
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50126127 (CHEMBL3628943) Show SMILES CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(nn1)[C@@](C)(NCc1ccn2nccc2n1)C1CCCC1 |r| Show InChI InChI=1S/C29H33F4N7O2/c1-3-4-9-22(23(41)17-42-28-26(32)20(30)14-21(31)27(28)33)40-16-24(37-38-40)29(2,18-7-5-6-8-18)34-15-19-11-13-39-25(36-19)10-12-35-39/h10-14,16,18,22,34H,3-9,15,17H2,1-2H3/t22?,29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay				Bioorg Med Chem Lett 25: 4834-7 (2015) Article DOI: 10.1016/j.bmcl.2015.06.066 BindingDB Entry DOI: 10.7270/Q2H133TR
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1 |r,w:31.34| Show InChI InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase 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
University of California Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain after 5 mins				Bioorg Med Chem Lett 19: 6218-21 (2009) Article DOI: 10.1016/j.bmcl.2009.08.098 BindingDB Entry DOI: 10.7270/Q26973PF
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50303417 (4-(Cyclopentylamino)-6-(3,5-difluorophenylamino)-1...) Show SMILES Fc1cc(F)cc(Nc2nc(NC3CCCC3)nc(n2)C#N)c1 Show InChI InChI=1S/C15H14F2N6/c16-9-5-10(17)7-12(6-9)20-15-22-13(8-18)21-14(23-15)19-11-3-1-2-4-11/h5-7,11H,1-4H2,(H2,19,20,21,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank 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
National Human Genome Research Institute Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis				J Med Chem 53: 52-60 (2010) Article DOI: 10.1021/jm901069a BindingDB Entry DOI: 10.7270/Q2TX3FG5
					More data for this Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1 (Homo sapiens (Human))	BDBM50386325 (CHEMBL2048402) Show SMILES NS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r| Show InChI InChI=1S/C28H23Cl2N3O7S/c29-21-12-18-14-33(27(35)17-5-4-16-7-9-40-23(16)13-17)8-6-20(18)25(30)24(21)26(34)32-22(28(36)37)11-15-2-1-3-19(10-15)41(31,38)39/h1-5,7,9-10,12-13,22H,6,8,11,14H2,(H,32,34)(H,36,37)(H2,31,38,39)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia 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
TBA Curated by ChEMBL					Assay Description Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...				ACS Med Chem Lett 3: 203-206 (2012) Article DOI: 10.1021/ml2002482 BindingDB Entry DOI: 10.7270/Q2BV7HP5
					More data for this Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule 1 (Homo sapiens (Human))	BDBM50324824 ((S)-2-(2-(benzofuran-2-carbonyl)-5,7-dichloro-1,2,...) Show SMILES OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1cc2ccccc2o1 |r| Show InChI InChI=1S/C27H21Cl2N3O6S/c28-17-10-15-13-32(26(35)20-11-14-4-1-2-5-19(14)38-20)8-7-16(15)23(29)22(17)25(34)31-18(27(36)37)12-30-24(33)21-6-3-9-39-21/h1-6,9-11,18H,7-8,12-13H2,(H,30,33)(H,31,34)(H,36,37)/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Sunesis Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay				Bioorg Med Chem Lett 20: 5269-73 (2010) Article DOI: 10.1016/j.bmcl.2010.06.145 BindingDB Entry DOI: 10.7270/Q2N58MKB
					More data for this Ligand-Target Pair
Integrin alpha-L/beta-2 (Homo sapiens (Human))	BDBM50324822 ((S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,...) Show SMILES OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc2ccoc2c1 |r| Show InChI InChI=1S/C27H21Cl2N3O6S/c28-18-10-16-13-32(26(35)15-4-3-14-6-8-38-20(14)11-15)7-5-17(16)23(29)22(18)25(34)31-19(27(36)37)12-30-24(33)21-2-1-9-39-21/h1-4,6,8-11,19H,5,7,12-13H2,(H,30,33)(H,31,34)(H,36,37)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Sunesis Pharmaceuticals, Inc Curated by ChEMBL					Assay Description Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells				Bioorg Med Chem Lett 21: 307-10 (2010) Article DOI: 10.1016/j.bmcl.2010.11.014 BindingDB Entry DOI: 10.7270/Q2WW7HXM
					More data for this Ligand-Target Pair
Integrin alpha-L/beta-2 (Homo sapiens (Human))	BDBM50333915 ((S)-2-(2-(benzofuran-2-carbonyl)-5,7-dichloro-1,2,...) Show SMILES CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2cc3ccccc3o2)C(O)=O)nn1 |r| Show InChI InChI=1S/C27H25Cl2N5O5/c1-14(2)34-13-17(31-32-34)11-20(27(37)38)30-25(35)23-19(28)9-16-12-33(8-7-18(16)24(23)29)26(36)22-10-15-5-3-4-6-21(15)39-22/h3-6,9-10,13-14,20H,7-8,11-12H2,1-2H3,(H,30,35)(H,37,38)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Sunesis Pharmaceuticals, Inc Curated by ChEMBL					Assay Description Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells				Bioorg Med Chem Lett 21: 307-10 (2010) Article DOI: 10.1016/j.bmcl.2010.11.014 BindingDB Entry DOI: 10.7270/Q2WW7HXM
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50126138 (CHEMBL3628938) Show SMILES CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(nn1)[C@@](C)(NCc1ccc2ncsc2c1)C1CCCC1 |r| Show InChI InChI=1S/C30H33F4N5O2S/c1-3-4-9-23(24(40)16-41-29-27(33)20(31)13-21(32)28(29)34)39-15-26(37-38-39)30(2,19-7-5-6-8-19)36-14-18-10-11-22-25(12-18)42-17-35-22/h10-13,15,17,19,23,36H,3-9,14,16H2,1-2H3/t23?,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay				Bioorg Med Chem Lett 25: 4834-7 (2015) Article DOI: 10.1016/j.bmcl.2015.06.066 BindingDB Entry DOI: 10.7270/Q2H133TR
					More data for this Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1 (Homo sapiens (Human))	BDBM50386326 (CHEMBL2048024) Show SMILES CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc(Cl)cc2)C(O)=O)o1 |r| Show InChI InChI=1S/C25H21Cl3N2O7S/c1-38(35,36)20-7-6-16(37-20)11-19(25(33)34)29-23(31)21-18(27)10-14-12-30(9-8-17(14)22(21)28)24(32)13-2-4-15(26)5-3-13/h2-7,10,19H,8-9,11-12H2,1H3,(H,29,31)(H,33,34)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...				ACS Med Chem Lett 3: 203-206 (2012) Article DOI: 10.1021/ml2002482 BindingDB Entry DOI: 10.7270/Q2BV7HP5
					More data for this Ligand-Target Pair
Integrin alpha-L/beta-2 (Homo sapiens (Human))	BDBM50333917 ((S)-2-(5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-c...) Show SMILES CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2cc3ccccn3n2)C(O)=O)nn1 |r| Show InChI InChI=1S/C26H25Cl2N7O4/c1-14(2)35-13-16(30-32-35)10-21(26(38)39)29-24(36)22-19(27)9-15-12-33(8-6-18(15)23(22)28)25(37)20-11-17-5-3-4-7-34(17)31-20/h3-5,7,9,11,13-14,21H,6,8,10,12H2,1-2H3,(H,29,36)(H,38,39)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Sunesis Pharmaceuticals, Inc Curated by ChEMBL					Assay Description Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells				Bioorg Med Chem Lett 21: 307-10 (2010) Article DOI: 10.1016/j.bmcl.2010.11.014 BindingDB Entry DOI: 10.7270/Q2WW7HXM
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50293176 ((trans)-4-(5-((5-tert-butyloxazol-2-yl)methylthio)...) Show SMILES CC(C)(C)c1cnc(CSc2cnc(N[C@H]3CC[C@H](O)CC3)s2)o1 |r,wU:18.18,wD:15.14,(13.85,-15.9,;15.35,-16.31,;15.79,-14.83,;14.91,-17.79,;16.81,-16.79,;17.29,-18.25,;18.83,-18.25,;19.31,-16.79,;20.77,-16.31,;21.92,-17.34,;23.39,-16.87,;24.63,-17.78,;25.88,-16.87,;25.4,-15.41,;26.31,-14.16,;27.84,-14.16,;28.61,-15.49,;30.14,-15.48,;30.91,-14.15,;32.45,-14.15,;30.14,-12.82,;28.6,-12.82,;23.86,-15.41,;18.06,-15.88,)| Show InChI InChI=1S/C17H25N3O2S2/c1-17(2,3)13-8-18-14(22-13)10-23-15-9-19-16(24-15)20-11-4-6-12(21)7-5-11/h8-9,11-12,21H,4-7,10H2,1-3H3,(H,19,20)/t11-,12-	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	7	n/a	n/a	n/a	n/a	n/a	n/a
Sunesis Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CDK2/cyclin A by IMAP florescence polarization assay				Bioorg Med Chem Lett 18: 5763-5 (2009) Article DOI: 10.1016/j.bmcl.2008.09.073 BindingDB Entry DOI: 10.7270/Q28P60H0
					More data for this Ligand-Target Pair
Cysteine protease (Trypanosoma brucei rhodesiense)	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1 |r,w:31.34| Show InChI InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins				Bioorg Med Chem Lett 19: 6218-21 (2009) Article DOI: 10.1016/j.bmcl.2009.08.098 BindingDB Entry DOI: 10.7270/Q26973PF
					More data for this Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1 (Homo sapiens (Human))	BDBM50386331 (CHEMBL2048028) Show SMILES CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r| Show InChI InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...				ACS Med Chem Lett 3: 203-206 (2012) Article DOI: 10.1021/ml2002482 BindingDB Entry DOI: 10.7270/Q2BV7HP5
					More data for this Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule 1 (Homo sapiens (Human))	BDBM50324822 ((S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,...) Show SMILES OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc2ccoc2c1 |r| Show InChI InChI=1S/C27H21Cl2N3O6S/c28-18-10-16-13-32(26(35)15-4-3-14-6-8-38-20(14)11-15)7-5-17(16)23(29)22(18)25(34)31-19(27(36)37)12-30-24(33)21-2-1-9-39-21/h1-4,6,8-11,19H,5,7,12-13H2,(H,30,33)(H,31,34)(H,36,37)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Sunesis Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay				Bioorg Med Chem Lett 20: 5269-73 (2010) Article DOI: 10.1016/j.bmcl.2010.06.145 BindingDB Entry DOI: 10.7270/Q2N58MKB
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50293179 (5-((5-tert-butyloxazol-2-yl)methylthio)-N-cyclohex...) Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC3CCCCC3)s2)o1 Show InChI InChI=1S/C17H25N3OS2/c1-17(2,3)13-9-18-14(21-13)11-22-15-10-19-16(23-15)20-12-7-5-4-6-8-12/h9-10,12H,4-8,11H2,1-3H3,(H,19,20)	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	9	n/a	n/a	n/a	n/a	n/a	n/a
Sunesis Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CDK2/cyclin A by IMAP florescence polarization assay				Bioorg Med Chem Lett 18: 5763-5 (2009) Article DOI: 10.1016/j.bmcl.2008.09.073 BindingDB Entry DOI: 10.7270/Q28P60H0
					More data for this Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1 (Homo sapiens (Human))	BDBM50386344 (CHEMBL2048407) Show SMILES C[C@@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r| Show InChI InChI=1S/C30H26Cl2N2O6/c1-16(35)19-4-2-3-17(11-19)12-24(30(38)39)33-28(36)26-23(31)13-21-15-34(9-7-22(21)27(26)32)29(37)20-6-5-18-8-10-40-25(18)14-20/h2-6,8,10-11,13-14,16,24,35H,7,9,12,15H2,1H3,(H,33,36)(H,38,39)/t16-,24+/m1/s1	PDB UniProtKB/SwissProt antibodypedia 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
TBA Curated by ChEMBL					Assay Description Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...				ACS Med Chem Lett 3: 203-206 (2012) Article DOI: 10.1021/ml2002482 BindingDB Entry DOI: 10.7270/Q2BV7HP5
					More data for this Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1 (Homo sapiens (Human))	BDBM50386341 (CHEMBL2048404) Show SMILES CN(C)S(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r| Show InChI InChI=1S/C30H27Cl2N3O7S/c1-34(2)43(40,41)21-5-3-4-17(12-21)13-24(30(38)39)33-28(36)26-23(31)14-20-16-35(10-8-22(20)27(26)32)29(37)19-7-6-18-9-11-42-25(18)15-19/h3-7,9,11-12,14-15,24H,8,10,13,16H2,1-2H3,(H,33,36)(H,38,39)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia 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
TBA Curated by ChEMBL					Assay Description Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...				ACS Med Chem Lett 3: 203-206 (2012) Article DOI: 10.1021/ml2002482 BindingDB Entry DOI: 10.7270/Q2BV7HP5
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50303420 (6-(3,5-Difluorophenylamino)-9-ethyl-9H-purine-2-ca...) Show SMILES CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N Show InChI InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
National Human Genome Research Institute Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain after 15 mins				J Med Chem 53: 52-60 (2010) Article DOI: 10.1021/jm901069a BindingDB Entry DOI: 10.7270/Q2TX3FG5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cruzipain (Trypanosoma cruzi)	BDBM50303418 (4-(cyclopentylamino)-6-(3,5-dichlorophenylamino)-1...) Show SMILES Clc1cc(Cl)cc(Nc2nc(NC3CCCC3)nc(n2)C#N)c1 Show InChI InChI=1S/C15H14Cl2N6/c16-9-5-10(17)7-12(6-9)20-15-22-13(8-18)21-14(23-15)19-11-3-1-2-4-11/h5-7,11H,1-4H2,(H2,19,20,21,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank 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
National Human Genome Research Institute Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis				J Med Chem 53: 52-60 (2010) Article DOI: 10.1021/jm901069a BindingDB Entry DOI: 10.7270/Q2TX3FG5
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50303435 (4-(cyclopentylamino)-6-(3-fluorophenylamino)-1,3,5...) Show SMILES Fc1cccc(Nc2nc(NC3CCCC3)nc(n2)C#N)c1 Show InChI InChI=1S/C15H15FN6/c16-10-4-3-7-12(8-10)19-15-21-13(9-17)20-14(22-15)18-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6H2,(H2,18,19,20,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank 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
National Human Genome Research Institute Curated by ChEMBL					Assay Description Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis				J Med Chem 53: 52-60 (2010) Article DOI: 10.1021/jm901069a BindingDB Entry DOI: 10.7270/Q2TX3FG5
					More data for this Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1 (Homo sapiens (Human))	BDBM50386327 (CHEMBL2048023) Show SMILES CC(C)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc(Cl)cc2)C(O)=O)c1 |r| Show InChI InChI=1S/C29H27Cl3N2O4/c1-16(2)19-5-3-4-17(12-19)13-24(29(37)38)33-27(35)25-23(31)14-20-15-34(11-10-22(20)26(25)32)28(36)18-6-8-21(30)9-7-18/h3-9,12,14,16,24H,10-11,13,15H2,1-2H3,(H,33,35)(H,37,38)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia 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
TBA Curated by ChEMBL					Assay Description Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...				ACS Med Chem Lett 3: 203-206 (2012) Article DOI: 10.1021/ml2002482 BindingDB Entry DOI: 10.7270/Q2BV7HP5
					More data for this Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1 (Homo sapiens (Human))	BDBM50386334 (CHEMBL2048031) Show SMILES CS(=O)(=O)c1cc(Cl)cc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r| Show InChI InChI=1S/C29H23Cl3N2O7S/c1-42(39,40)20-9-15(8-19(30)13-20)10-23(29(37)38)33-27(35)25-22(31)11-18-14-34(6-4-21(18)26(25)32)28(36)17-3-2-16-5-7-41-24(16)12-17/h2-3,5,7-9,11-13,23H,4,6,10,14H2,1H3,(H,33,35)(H,37,38)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia 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
TBA Curated by ChEMBL					Assay Description Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...				ACS Med Chem Lett 3: 203-206 (2012) Article DOI: 10.1021/ml2002482 BindingDB Entry DOI: 10.7270/Q2BV7HP5
					More data for this Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule 1 (Homo sapiens (Human))	BDBM50324810 ((S)-2-(5,7-dichloro-2-(4-methylbenzoyl)-1,2,3,4-te...) Show SMILES Cc1ccc(cc1)C(=O)N1CCc2c(C1)cc(Cl)c(C(=O)N[C@@H](CNC(=O)c1cccs1)C(O)=O)c2Cl |r| Show InChI InChI=1S/C26H23Cl2N3O5S/c1-14-4-6-15(7-5-14)25(34)31-9-8-17-16(13-31)11-18(27)21(22(17)28)24(33)30-19(26(35)36)12-29-23(32)20-3-2-10-37-20/h2-7,10-11,19H,8-9,12-13H2,1H3,(H,29,32)(H,30,33)(H,35,36)/t19-/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
Sunesis Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay				Bioorg Med Chem Lett 20: 5269-73 (2010) Article DOI: 10.1016/j.bmcl.2010.06.145 BindingDB Entry DOI: 10.7270/Q2N58MKB
					More data for this Ligand-Target Pair
Cysteine protease (Trypanosoma brucei rhodesiense)	BDBM50311250 ((S)-N-(5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl)-...) Show SMILES O=C(N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1)c1cc(no1)-c1cccnc1 |r| Show InChI InChI=1S/C26H23N3O4S/c30-26(25-18-24(29-33-25)21-10-7-16-27-19-21)28-22(14-13-20-8-3-1-4-9-20)15-17-34(31,32)23-11-5-2-6-12-23/h1-12,15-19,22H,13-14H2,(H,28,30)/b17-15+/t22-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD 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
University of California Curated by ChEMBL					Assay Description Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins				Bioorg Med Chem Lett 19: 6218-21 (2009) Article DOI: 10.1016/j.bmcl.2009.08.098 BindingDB Entry DOI: 10.7270/Q26973PF
					More data for this Ligand-Target Pair
Cysteine protease (Trypanosoma brucei rhodesiense)	BDBM50311248 ((S)-3-phenyl-N-(5-phenyl-1-(phenylsulfonyl)pent-1-...) Show SMILES O=C(N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1)c1cc(no1)-c1ccccc1 |r| Show InChI InChI=1S/C27H24N2O4S/c30-27(26-20-25(29-33-26)22-12-6-2-7-13-22)28-23(17-16-21-10-4-1-5-11-21)18-19-34(31,32)24-14-8-3-9-15-24/h1-15,18-20,23H,16-17H2,(H,28,30)/b19-18+/t23-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD 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
University of California Curated by ChEMBL					Assay Description Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins				Bioorg Med Chem Lett 19: 6218-21 (2009) Article DOI: 10.1016/j.bmcl.2009.08.098 BindingDB Entry DOI: 10.7270/Q26973PF
					More data for this Ligand-Target Pair
Cysteine protease (Trypanosoma brucei rhodesiense)	BDBM50311247 ((S)-4-methyl-N-(5-phenyl-1-(phenylsulfonyl)pent-1-...) Show SMILES Cc1nc(sc1C(=O)N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1)-c1cnccn1 |r| Show InChI InChI=1S/C26H24N4O3S2/c1-19-24(34-26(29-19)23-18-27-15-16-28-23)25(31)30-21(13-12-20-8-4-2-5-9-20)14-17-35(32,33)22-10-6-3-7-11-22/h2-11,14-18,21H,12-13H2,1H3,(H,30,31)/b17-14+/t21-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD 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
University of California Curated by ChEMBL					Assay Description Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins				Bioorg Med Chem Lett 19: 6218-21 (2009) Article DOI: 10.1016/j.bmcl.2009.08.098 BindingDB Entry DOI: 10.7270/Q26973PF
					More data for this Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1 (Homo sapiens (Human))	BDBM50386324 (CHEMBL2048033) Show SMILES CS(=O)(=O)c1cc(F)cc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r| Show InChI InChI=1S/C29H23Cl2FN2O7S/c1-42(39,40)20-9-15(8-19(32)13-20)10-23(29(37)38)33-27(35)25-22(30)11-18-14-34(6-4-21(18)26(25)31)28(36)17-3-2-16-5-7-41-24(16)12-17/h2-3,5,7-9,11-13,23H,4,6,10,14H2,1H3,(H,33,35)(H,37,38)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia 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
TBA Curated by ChEMBL					Assay Description Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...				ACS Med Chem Lett 3: 203-206 (2012) Article DOI: 10.1021/ml2002482 BindingDB Entry DOI: 10.7270/Q2BV7HP5
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50424917 (CHEMBL2311578) Show SMILES Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(cc1)S(C)(=O)=O Show InChI InChI=1S/C27H28N4O3S2/c1-19-16-22(11-14-25(19)20-9-12-24(13-10-20)36(2,32)33)34-18-26-29-30-27(35-23-7-3-4-8-23)31(26)21-6-5-15-28-17-21/h5-6,9-17,23H,3-4,7-8,18H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 100 uM ATP as subst...				Citation and Details Article DOI: 10.1021/acsmedchemlett.5b00396 BindingDB Entry DOI: 10.7270/Q2930XVT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1 (Homo sapiens (Human))	BDBM50386343 (CHEMBL2048406) Show SMILES CC(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r| Show InChI InChI=1S/C30H24Cl2N2O6/c1-16(35)19-4-2-3-17(11-19)12-24(30(38)39)33-28(36)26-23(31)13-21-15-34(9-7-22(21)27(26)32)29(37)20-6-5-18-8-10-40-25(18)14-20/h2-6,8,10-11,13-14,24H,7,9,12,15H2,1H3,(H,33,36)(H,38,39)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...				ACS Med Chem Lett 3: 203-206 (2012) Article DOI: 10.1021/ml2002482 BindingDB Entry DOI: 10.7270/Q2BV7HP5
					More data for this Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule 1 (Homo sapiens (Human))	BDBM50324823 ((S)-2-(5,7-dichloro-2-(2,3-dihydrobenzofuran-6-car...) Show SMILES OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc2CCOc2c1 |r| Show InChI InChI=1S/C27H23Cl2N3O6S/c28-18-10-16-13-32(26(35)15-4-3-14-6-8-38-20(14)11-15)7-5-17(16)23(29)22(18)25(34)31-19(27(36)37)12-30-24(33)21-2-1-9-39-21/h1-4,9-11,19H,5-8,12-13H2,(H,30,33)(H,31,34)(H,36,37)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Sunesis Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay				Bioorg Med Chem Lett 20: 5269-73 (2010) Article DOI: 10.1016/j.bmcl.2010.06.145 BindingDB Entry DOI: 10.7270/Q2N58MKB
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50303436 (9-(2,2-difluoroethyl)-6-(3,5-difluorophenylamino)-...) Show SMILES FC(F)Cn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N Show InChI InChI=1S/C14H8F4N6/c15-7-1-8(16)3-9(2-7)21-13-12-14(23-11(4-19)22-13)24(6-20-12)5-10(17)18/h1-3,6,10H,5H2,(H,21,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
National Human Genome Research Institute Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain after 15 mins				J Med Chem 53: 52-60 (2010) Article DOI: 10.1021/jm901069a BindingDB Entry DOI: 10.7270/Q2TX3FG5
					More data for this Ligand-Target Pair				3D Structure (docked)
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1 (Homo sapiens (Human))	BDBM50386340 (CHEMBL2048403) Show SMILES CNS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r| Show InChI InChI=1S/C29H25Cl2N3O7S/c1-32-42(39,40)20-4-2-3-16(11-20)12-23(29(37)38)33-27(35)25-22(30)13-19-15-34(9-7-21(19)26(25)31)28(36)18-6-5-17-8-10-41-24(17)14-18/h2-6,8,10-11,13-14,23,32H,7,9,12,15H2,1H3,(H,33,35)(H,37,38)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...				ACS Med Chem Lett 3: 203-206 (2012) Article DOI: 10.1021/ml2002482 BindingDB Entry DOI: 10.7270/Q2BV7HP5
					More data for this Ligand-Target Pair
Integrin alpha-L/Integrin beta-2/Intercellular adhesion molecule 1 (Homo sapiens (Human))	BDBM50386345 (CHEMBL2048408) Show SMILES C[C@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r| Show InChI InChI=1S/C30H26Cl2N2O6/c1-16(35)19-4-2-3-17(11-19)12-24(30(38)39)33-28(36)26-23(31)13-21-15-34(9-7-22(21)27(26)32)29(37)20-6-5-18-8-10-40-25(18)14-20/h2-6,8,10-11,13-14,16,24,35H,7,9,12,15H2,1H3,(H,33,36)(H,38,39)/t16-,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...				ACS Med Chem Lett 3: 203-206 (2012) Article DOI: 10.1021/ml2002482 BindingDB Entry DOI: 10.7270/Q2BV7HP5
					More data for this Ligand-Target Pair

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