Compile Data Set for Download or QSAR

Found 143 hits with Last Name = 'lam' and Initial = 'ks'   

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
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Rattus norvegicus (Rat))	BDBM50474902 (CHEMBL187309) Show SMILES Clc1ccc(cn1)C1CC2CCC1CN2 |THB:4:7:14.13:11.10| Show InChI InChI=1S/C12H15ClN2/c13-12-4-2-9(7-15-12)11-5-10-3-1-8(11)6-14-10/h2,4,7-8,10-11,14H,1,3,5-6H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibition of [3H]- cytisine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes				Bioorg Med Chem Lett 14: 5573-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.058 BindingDB Entry DOI: 10.7270/Q2XG9TWT
					More data for this Ligand-Target Pair
Serine racemase (Homo sapiens (Human))	BDBM50185232 ((S)-2-((S)-3-(1H-imidazol-4-yl)-2-(3-phenylpropana...) Show SMILES NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccccc1 Show InChI InChI=1S/C25H29N5O3/c26-24(32)21(13-11-18-7-3-1-4-8-18)30-25(33)22(15-20-16-27-17-28-20)29-23(31)14-12-19-9-5-2-6-10-19/h1-10,16-17,21-22H,11-15H2,(H2,26,32)(H,27,28)(H,29,31)(H,30,33)/t21-,22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.20E+5	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 human serine racemase				J Med Chem 49: 2388-97 (2006) Article DOI: 10.1021/jm050701c BindingDB Entry DOI: 10.7270/Q2V124C2
					More data for this Ligand-Target Pair
Serine racemase (Homo sapiens (Human))	BDBM50185231 ((2S,3R)-2-((S)-3-(1H-imidazol-4-yl)-2-(3-phenylpro...) Show SMILES CCC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccccc1)C(N)=O Show InChI InChI=1S/C21H29N5O3/c1-3-14(2)19(20(22)28)26-21(29)17(11-16-12-23-13-24-16)25-18(27)10-9-15-7-5-4-6-8-15/h4-8,12-14,17,19H,3,9-11H2,1-2H3,(H2,22,28)(H,23,24)(H,25,27)(H,26,29)/t14?,17-,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.10E+5	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 human serine racemase				J Med Chem 49: 2388-97 (2006) Article DOI: 10.1021/jm050701c BindingDB Entry DOI: 10.7270/Q2V124C2
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50326000 ((S)-6-((R)-1-amino-1-oxo-3-phenylpropan-2-ylamino)...) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)\C=C\c2cccnc2)C(=O)N[C@@H](CCCC(O)=O)C(=O)N[C@H](Cc2ccccc2)C(N)=O)cc1 |r| Show InChI InChI=1S/C45H52N8O8/c1-30-11-5-6-15-35(30)53-45(61)49-34-22-19-32(20-23-34)28-40(55)50-36(16-7-8-26-48-39(54)24-21-33-14-10-25-47-29-33)43(59)51-37(17-9-18-41(56)57)44(60)52-38(42(46)58)27-31-12-3-2-4-13-31/h2-6,10-15,19-25,29,36-38H,7-9,16-18,26-28H2,1H3,(H2,46,58)(H,48,54)(H,50,55)(H,51,59)(H,52,60)(H,56,57)(H2,49,53,61)/b24-21+/t36-,37-,38+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0220	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of Integrin alpha-4-beta-1-mediated adhesion in human jurkat cells				Nat Chem Biol 2: 381-9 (2006) Article DOI: 10.1038/nchembio798 BindingDB Entry DOI: 10.7270/Q2PZ5B49
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM19077 ((5S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-5-[(2S)-...) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)\C=C\c2cccnc2)C(=O)N[C@@H](CCCC(O)=O)C(=O)NC2(CCCCC2)C(N)=O)cc1 |r| Show InChI InChI=1S/C43H54N8O8/c1-29-11-3-4-13-33(29)50-42(59)47-32-20-17-30(18-21-32)27-37(53)48-34(14-5-8-26-46-36(52)22-19-31-12-10-25-45-28-31)39(56)49-35(15-9-16-38(54)55)40(57)51-43(41(44)58)23-6-2-7-24-43/h3-4,10-13,17-22,25,28,34-35H,2,5-9,14-16,23-24,26-27H2,1H3,(H2,44,58)(H,46,52)(H,48,53)(H,49,56)(H,51,57)(H,54,55)(H2,47,50,59)/b22-19+/t34-,35-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0370	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis Curated by ChEMBL					Assay Description Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide				J Med Chem 52: 14-9 (2009) Article DOI: 10.1021/jm800313f BindingDB Entry DOI: 10.7270/Q2DF6R23
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM19077 ((5S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-5-[(2S)-...) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)\C=C\c2cccnc2)C(=O)N[C@@H](CCCC(O)=O)C(=O)NC2(CCCCC2)C(N)=O)cc1 |r| Show InChI InChI=1S/C43H54N8O8/c1-29-11-3-4-13-33(29)50-42(59)47-32-20-17-30(18-21-32)27-37(53)48-34(14-5-8-26-46-36(52)22-19-31-12-10-25-45-28-31)39(56)49-35(15-9-16-38(54)55)40(57)51-43(41(44)58)23-6-2-7-24-43/h3-4,10-13,17-22,25,28,34-35H,2,5-9,14-16,23-24,26-27H2,1H3,(H2,44,58)(H,46,52)(H,48,53)(H,49,56)(H,51,57)(H,54,55)(H2,47,50,59)/b22-19+/t34-,35-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0372	n/a	n/a	n/a	n/a	7.5	37
University of California at Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Molt-4 T-cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS...				J Med Chem 50: 5863-5867 (2007) Article DOI: 10.1021/jm070790o BindingDB Entry DOI: 10.7270/Q29W0CRS
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50265512 ((R)-5-(R)-[2-(2-[4-(Benzothiazol-2-ylamino)-phenyl...) Show SMILES NC(=O)C1(CCCCC1)NC(=O)[C@@H](CCCC(O)=O)NC(=O)[C@@H](CCCCNC(=O)\C=C\c1cccnc1)NC(=O)Cc1ccc(Nc2nc3ccccc3s2)cc1 |r| Show InChI InChI=1S/C42H50N8O7S/c43-40(57)42(22-5-1-6-23-42)50-39(56)33(13-8-15-37(53)54)48-38(55)32(12-4-7-25-45-35(51)21-18-29-10-9-24-44-27-29)47-36(52)26-28-16-19-30(20-17-28)46-41-49-31-11-2-3-14-34(31)58-41/h2-3,9-11,14,16-21,24,27,32-33H,1,4-8,12-13,15,22-23,25-26H2,(H2,43,57)(H,45,51)(H,46,49)(H,47,52)(H,48,55)(H,50,56)(H,53,54)/b21-18+/t32-,33-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0530	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis Curated by ChEMBL					Assay Description Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide				J Med Chem 52: 14-9 (2009) Article DOI: 10.1021/jm800313f BindingDB Entry DOI: 10.7270/Q2DF6R23
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50074661 ((S)-1-{(S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[...) Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(O)=O Show InChI InChI=1S/C36H48N6O9/c1-20(2)17-26(38-29(43)18-23-12-14-24(15-13-23)37-36(51)40-25-10-7-6-9-22(25)5)32(46)39-27(19-30(44)45)33(47)41-31(21(3)4)34(48)42-16-8-11-28(42)35(49)50/h6-7,9-10,12-15,20-21,26-28,31H,8,11,16-19H2,1-5H3,(H,38,43)(H,39,46)(H,41,47)(H,44,45)(H,49,50)(H2,37,40,51)/t26-,27-,28-,31-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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
University of California Curated by ChEMBL					Assay Description Inhibition of Integrin alpha-4-beta-1-mediated adhesion in human jurkat cells				Nat Chem Biol 2: 381-9 (2006) Article DOI: 10.1038/nchembio798 BindingDB Entry DOI: 10.7270/Q2PZ5B49
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM19081 ((5S)-5-[(2S)-2-{1-[4-(1H-1,3-benzodiazol-2-ylamino...) Show SMILES NC(=O)C1(CCCCC1)NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccnc1)NC(=O)Cc1ccc(Nc2nc3ccccc3[nH]2)cc1 |r| Show InChI InChI=1S/C42H51N9O7/c43-40(58)42(22-5-1-6-23-42)51-39(57)34(14-8-15-37(54)55)48-38(56)33(13-4-7-25-45-35(52)21-18-29-10-9-24-44-27-29)47-36(53)26-28-16-19-30(20-17-28)46-41-49-31-11-2-3-12-32(31)50-41/h2-3,9-12,16-21,24,27,33-34H,1,4-8,13-15,22-23,25-26H2,(H2,43,58)(H,45,52)(H,47,53)(H,48,56)(H,51,57)(H,54,55)(H2,46,49,50)/b21-18+/t33-,34-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.305	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis Curated by ChEMBL					Assay Description Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide				J Med Chem 52: 14-9 (2009) Article DOI: 10.1021/jm800313f BindingDB Entry DOI: 10.7270/Q2DF6R23
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM19081 ((5S)-5-[(2S)-2-{1-[4-(1H-1,3-benzodiazol-2-ylamino...) Show SMILES NC(=O)C1(CCCCC1)NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccnc1)NC(=O)Cc1ccc(Nc2nc3ccccc3[nH]2)cc1 |r| Show InChI InChI=1S/C42H51N9O7/c43-40(58)42(22-5-1-6-23-42)51-39(57)34(14-8-15-37(54)55)48-38(56)33(13-4-7-25-45-35(52)21-18-29-10-9-24-44-27-29)47-36(53)26-28-16-19-30(20-17-28)46-41-49-31-11-2-3-12-32(31)50-41/h2-3,9-12,16-21,24,27,33-34H,1,4-8,13-15,22-23,25-26H2,(H2,43,58)(H,45,52)(H,47,53)(H,48,56)(H,51,57)(H,54,55)(H2,46,49,50)/b21-18+/t33-,34-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.305	n/a	n/a	n/a	n/a	7.5	37
University of California at Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Molt-4 T-cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS...				J Med Chem 50: 5863-5867 (2007) Article DOI: 10.1021/jm070790o BindingDB Entry DOI: 10.7270/Q29W0CRS
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16885 ((3S)-3-{[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C36H49N7O8/c1-5-6-11-26(39-29(44)19-23-14-16-24(17-15-23)38-36(51)41-25-12-8-7-10-22(25)4)33(48)40-27(20-30(45)46)34(49)42-31(21(2)3)35(50)43-18-9-13-28(43)32(37)47/h7-8,10,12,14-17,21,26-28,31H,5-6,9,11,13,18-20H2,1-4H3,(H2,37,47)(H,39,44)(H,40,48)(H,42,49)(H,45,46)(H2,38,41,51)/t26-,27-,28-,31-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16874 ((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpiperidin-1-yl...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C38H53N7O8/c1-5-7-13-28(41-31(46)21-25-16-18-26(19-17-25)40-38(53)43-27-14-9-8-12-24(27)4)35(50)42-29(22-32(47)48)36(51)44-33(23(3)6-2)37(52)45-20-11-10-15-30(45)34(39)49/h8-9,12,14,16-19,23,28-30,33H,5-7,10-11,13,15,20-22H2,1-4H3,(H2,39,49)(H,41,46)(H,42,50)(H,44,51)(H,47,48)(H2,40,43,53)/t23?,28-,29-,30-,33-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	7.5	22
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16868 ((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C37H51N7O8/c1-5-7-12-27(40-30(45)20-24-15-17-25(18-16-24)39-37(52)42-26-13-9-8-11-23(26)4)34(49)41-28(21-31(46)47)35(50)43-32(22(3)6-2)36(51)44-19-10-14-29(44)33(38)48/h8-9,11,13,15-18,22,27-29,32H,5-7,10,12,14,19-21H2,1-4H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t22?,27-,28-,29-,32-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	7.5	22
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50265514 ((R)-5-((R)-2-(2-(4-(benzo[d]oxazol-2-ylamino)pheny...) Show SMILES NC(=O)C1(CCCCC1)NC(=O)[C@@H](CCCC(O)=O)NC(=O)[C@@H](CCCCNC(=O)\C=C\c1cccnc1)NC(=O)Cc1ccc(Nc2nc3ccccc3o2)cc1 |r| Show InChI InChI=1S/C42H50N8O8/c43-40(57)42(22-5-1-6-23-42)50-39(56)33(13-8-15-37(53)54)48-38(55)32(12-4-7-25-45-35(51)21-18-29-10-9-24-44-27-29)47-36(52)26-28-16-19-30(20-17-28)46-41-49-31-11-2-3-14-34(31)58-41/h2-3,9-11,14,16-21,24,27,32-33H,1,4-8,12-13,15,22-23,25-26H2,(H2,43,57)(H,45,51)(H,46,49)(H,47,52)(H,48,55)(H,50,56)(H,53,54)/b21-18+/t32-,33-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis Curated by ChEMBL					Assay Description Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide				J Med Chem 52: 14-9 (2009) Article DOI: 10.1021/jm800313f BindingDB Entry DOI: 10.7270/Q2DF6R23
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16892 ((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...) Show SMILES CCC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C37H51N7O8/c1-6-22(4)32(36(51)44-17-9-12-29(44)33(38)48)43-35(50)28(20-31(46)47)41-34(49)27(18-21(2)3)40-30(45)19-24-13-15-25(16-14-24)39-37(52)42-26-11-8-7-10-23(26)5/h7-8,10-11,13-16,21-22,27-29,32H,6,9,12,17-20H2,1-5H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t22?,27-,28-,29-,32-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16893 ((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...) Show SMILES CCC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)=C)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C37H49N7O8/c1-6-22(4)32(36(51)44-17-9-12-29(44)33(38)48)43-35(50)28(20-31(46)47)41-34(49)27(18-21(2)3)40-30(45)19-24-13-15-25(16-14-24)39-37(52)42-26-11-8-7-10-23(26)5/h7-8,10-11,13-16,22,27-29,32H,2,6,9,12,17-20H2,1,3-5H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t22?,27-,28-,29-,32-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16869 ((3S)-3-{[(2S,3S)-1-[(2R)-2-carbamoylpyrrolidin-1-y...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@@H]1C(N)=O |r| Show InChI InChI=1S/C37H51N7O8/c1-5-7-12-27(40-30(45)20-24-15-17-25(18-16-24)39-37(52)42-26-13-9-8-11-23(26)4)34(49)41-28(21-31(46)47)35(50)43-32(22(3)6-2)36(51)44-19-10-14-29(44)33(38)48/h8-9,11,13,15-18,22,27-29,32H,5-7,10,12,14,19-21H2,1-4H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t22?,27-,28-,29+,32-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	7.5	22
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16888 ((3S)-3-{[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C35H47N7O8/c1-4-6-11-26(38-29(43)19-22-14-16-23(17-15-22)37-35(50)41-25-12-8-7-10-21(25)3)32(47)40-27(20-30(44)45)33(48)39-24(5-2)34(49)42-18-9-13-28(42)31(36)46/h7-8,10,12,14-17,24,26-28H,4-6,9,11,13,18-20H2,1-3H3,(H2,36,46)(H,38,43)(H,39,48)(H,40,47)(H,44,45)(H2,37,41,50)/t24-,26-,27-,28-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16882 ((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoyl-4-hydroxypyrr...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CC(O)C[C@H]1C(N)=O |r| Show InChI InChI=1S/C37H51N7O9/c1-5-7-11-27(40-30(46)17-23-13-15-24(16-14-23)39-37(53)42-26-12-9-8-10-22(26)4)34(50)41-28(19-31(47)48)35(51)43-32(21(3)6-2)36(52)44-20-25(45)18-29(44)33(38)49/h8-10,12-16,21,25,27-29,32,45H,5-7,11,17-20H2,1-4H3,(H2,38,49)(H,40,46)(H,41,50)(H,43,51)(H,47,48)(H2,39,42,53)/t21?,25?,27-,28-,29-,32-/m0/s1	PDB 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	7.5	22
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16894 ((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...) Show SMILES CCC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(C)C)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C38H53N7O8/c1-6-23(4)33(37(52)45-19-9-12-30(45)34(39)49)44-36(51)29(21-32(47)48)42-35(50)28(18-13-22(2)3)41-31(46)20-25-14-16-26(17-15-25)40-38(53)43-27-11-8-7-10-24(27)5/h7-8,10-11,14-17,22-23,28-30,33H,6,9,12-13,18-21H2,1-5H3,(H2,39,49)(H,41,46)(H,42,50)(H,44,51)(H,47,48)(H2,40,43,53)/t23?,28-,29-,30-,33-/m0/s1	PDB 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	n/a	n/a
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16875 ((3S)-3-{[(2S,3S)-1-[(2R)-2-carbamoylpiperidin-1-yl...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCCC[C@@H]1C(N)=O |r| Show InChI InChI=1S/C38H53N7O8/c1-5-7-13-28(41-31(46)21-25-16-18-26(19-17-25)40-38(53)43-27-14-9-8-12-24(27)4)35(50)42-29(22-32(47)48)36(51)44-33(23(3)6-2)37(52)45-20-11-10-15-30(45)34(39)49/h8-9,12,14,16-19,23,28-30,33H,5-7,10-11,13,15,20-22H2,1-4H3,(H2,39,49)(H,41,46)(H,42,50)(H,44,51)(H,47,48)(H2,40,43,53)/t23?,28-,29-,30+,33-/m0/s1	PDB 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	7.5	22
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16908 ((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...) Show SMILES CCCC[C@H](NC(=O)C(C)c1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C38H53N7O8/c1-6-8-13-28(41-34(49)24(5)25-16-18-26(19-17-25)40-38(53)43-27-14-10-9-12-23(27)4)35(50)42-29(21-31(46)47)36(51)44-32(22(3)7-2)37(52)45-20-11-15-30(45)33(39)48/h9-10,12,14,16-19,22,24,28-30,32H,6-8,11,13,15,20-21H2,1-5H3,(H2,39,48)(H,41,49)(H,42,50)(H,44,51)(H,46,47)(H2,40,43,53)/t22?,24?,28-,29-,30-,32-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16872 ((3S)-3-{[(2S,3S)-1-[(2S)-2-(carbamoylmethyl)pyrrol...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1CC(N)=O |r| Show InChI InChI=1S/C38H53N7O8/c1-5-7-13-29(41-32(47)20-25-15-17-26(18-16-25)40-38(53)43-28-14-9-8-11-24(28)4)35(50)42-30(22-33(48)49)36(51)44-34(23(3)6-2)37(52)45-19-10-12-27(45)21-31(39)46/h8-9,11,14-18,23,27,29-30,34H,5-7,10,12-13,19-22H2,1-4H3,(H2,39,46)(H,41,47)(H,42,50)(H,44,51)(H,48,49)(H2,40,43,53)/t23?,27-,29-,30-,34-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	7.5	22
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16870 ((3S)-3-{[(2S,3S)-1-[(4R)-4-carbamoyl-1,3-thiazolid...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CSC[C@H]1C(N)=O |r| Show InChI InChI=1S/C36H49N7O8S/c1-5-7-11-26(39-29(44)17-23-13-15-24(16-14-23)38-36(51)41-25-12-9-8-10-22(25)4)33(48)40-27(18-30(45)46)34(49)42-31(21(3)6-2)35(50)43-20-52-19-28(43)32(37)47/h8-10,12-16,21,26-28,31H,5-7,11,17-20H2,1-4H3,(H2,37,47)(H,39,44)(H,40,48)(H,42,49)(H,45,46)(H2,38,41,51)/t21?,26-,27-,28-,31-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	7.5	22
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16878 ((3S)-3-{[(2S,3S)-1-[(3R)-3-carbamoyl-1,2,3,4-tetra...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O |r| Show InChI InChI=1S/C42H53N7O8/c1-5-7-15-32(45-35(50)21-27-17-19-30(20-18-27)44-42(57)47-31-16-11-8-12-26(31)4)39(54)46-33(23-36(51)52)40(55)48-37(25(3)6-2)41(56)49-24-29-14-10-9-13-28(29)22-34(49)38(43)53/h8-14,16-20,25,32-34,37H,5-7,15,21-24H2,1-4H3,(H2,43,53)(H,45,50)(H,46,54)(H,48,55)(H,51,52)(H2,44,47,57)/t25?,32-,33-,34+,37-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	7.5	22
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16871 ((3S)-3-{[(2S,3S)-1-[(4S)-4-carbamoyl-1,3-thiazolid...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CSC[C@@H]1C(N)=O |r| Show InChI InChI=1S/C36H49N7O8S/c1-5-7-11-26(39-29(44)17-23-13-15-24(16-14-23)38-36(51)41-25-12-9-8-10-22(25)4)33(48)40-27(18-30(45)46)34(49)42-31(21(3)6-2)35(50)43-20-52-19-28(43)32(37)47/h8-10,12-16,21,26-28,31H,5-7,11,17-20H2,1-4H3,(H2,37,47)(H,39,44)(H,40,48)(H,42,49)(H,45,46)(H2,38,41,51)/t21?,26-,27-,28+,31-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	7.5	22
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16881 ((3S)-3-{[(1S,2S)-1-[(3-carbamoylphenyl)carbamoyl]-...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)Nc1cccc(c1)C(N)=O |r| Show InChI InChI=1S/C39H49N7O8/c1-5-7-14-30(43-32(47)20-25-16-18-27(19-17-25)42-39(54)45-29-15-9-8-11-24(29)4)36(51)44-31(22-33(48)49)37(52)46-34(23(3)6-2)38(53)41-28-13-10-12-26(21-28)35(40)50/h8-13,15-19,21,23,30-31,34H,5-7,14,20,22H2,1-4H3,(H2,40,50)(H,41,53)(H,43,47)(H,44,51)(H,46,52)(H,48,49)(H2,42,45,54)/t23?,30-,31-,34-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	7.5	22
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16880 ((3S)-3-{[(2S,3S)-1-(4-carbamoylpiperidin-1-yl)-3-m...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC(CC1)C(N)=O |r| Show InChI InChI=1S/C38H53N7O8/c1-5-7-11-29(41-31(46)21-25-13-15-27(16-14-25)40-38(53)43-28-12-9-8-10-24(28)4)35(50)42-30(22-32(47)48)36(51)44-33(23(3)6-2)37(52)45-19-17-26(18-20-45)34(39)49/h8-10,12-16,23,26,29-30,33H,5-7,11,17-22H2,1-4H3,(H2,39,49)(H,41,46)(H,42,50)(H,44,51)(H,47,48)(H2,40,43,53)/t23?,29-,30-,33-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	7.5	22
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16879 ((3S)-3-{[(1S,2S)-1-{[(3R,8aS)-3-carbamoyl-5-oxo-he...) Show SMILES [H][C@]12CCC(NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCC)NC(=O)Cc3ccc(NC(=O)Nc4ccccc4C)cc3)[C@@H](C)CC)C(=O)N1[C@@H](CS2)C(N)=O |r| Show InChI InChI=1S/C40H54N8O9S/c1-5-7-11-27(43-31(49)19-24-13-15-25(16-14-24)42-40(57)46-26-12-9-8-10-23(26)4)36(53)45-29(20-33(50)51)37(54)47-34(22(3)6-2)38(55)44-28-17-18-32-48(39(28)56)30(21-58-32)35(41)52/h8-10,12-16,22,27-30,32,34H,5-7,11,17-21H2,1-4H3,(H2,41,52)(H,43,49)(H,44,55)(H,45,53)(H,47,54)(H,50,51)(H2,42,46,57)/t22-,27-,28?,29-,30-,32-,34-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	7.5	22
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16884 ((3S)-3-{[(1S,2S)-1-[(2-carbamoylcyclopentyl)carbam...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)NC1CCCC1C(N)=O |r| Show InChI InChI=1S/C38H53N7O8/c1-5-7-13-29(41-31(46)20-24-16-18-25(19-17-24)40-38(53)44-27-14-9-8-11-23(27)4)35(50)43-30(21-32(47)48)36(51)45-33(22(3)6-2)37(52)42-28-15-10-12-26(28)34(39)49/h8-9,11,14,16-19,22,26,28-30,33H,5-7,10,12-13,15,20-21H2,1-4H3,(H2,39,49)(H,41,46)(H,42,52)(H,43,50)(H,45,51)(H,47,48)(H2,40,44,53)/t22?,26?,28?,29-,30-,33-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	7.5	22
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16891 ((5S)-5-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CCCC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C39H55N7O8/c1-5-7-13-29(42-32(47)23-26-18-20-27(21-19-26)41-39(54)44-28-14-9-8-12-25(28)4)36(51)43-30(15-10-17-33(48)49)37(52)45-34(24(3)6-2)38(53)46-22-11-16-31(46)35(40)50/h8-9,12,14,18-21,24,29-31,34H,5-7,10-11,13,15-17,22-23H2,1-4H3,(H2,40,50)(H,42,47)(H,43,51)(H,45,52)(H,48,49)(H2,41,44,54)/t24?,29-,30-,31-,34-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16890 ((3R)-4-{[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-y...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)CC(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C38H53N7O8/c1-5-7-12-29(42-31(46)20-25-15-17-26(18-16-25)41-38(53)43-28-13-9-8-11-24(28)4)36(51)40-27(22-33(48)49)21-32(47)44-34(23(3)6-2)37(52)45-19-10-14-30(45)35(39)50/h8-9,11,13,15-18,23,27,29-30,34H,5-7,10,12,14,19-22H2,1-4H3,(H2,39,50)(H,40,51)(H,42,46)(H,44,47)(H,48,49)(H2,41,43,53)/t23?,27-,29+,30+,34+/m1/s1	PDB 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	n/a	n/a
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16873 ((3S)-3-{[(2S,3S)-1-(3-carbamoylpiperidin-1-yl)-3-m...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCCC(C1)C(N)=O |r| Show InChI InChI=1S/C38H53N7O8/c1-5-7-13-29(41-31(46)20-25-15-17-27(18-16-25)40-38(53)43-28-14-9-8-11-24(28)4)35(50)42-30(21-32(47)48)36(51)44-33(23(3)6-2)37(52)45-19-10-12-26(22-45)34(39)49/h8-9,11,14-18,23,26,29-30,33H,5-7,10,12-13,19-22H2,1-4H3,(H2,39,49)(H,41,46)(H,42,50)(H,44,51)(H,47,48)(H2,40,43,53)/t23?,26?,29-,30-,33-/m0/s1	PDB 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	7.5	22
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50265513 ((R)-6-(1-carbamoylcyclohexylamino)-5-((R)-2-(2-(4-...) Show SMILES Cc1cccc2oc(Nc3ccc(CC(=O)N[C@H](CCCCNC(=O)\C=C\c4cccnc4)C(=O)N[C@H](CCCC(O)=O)C(=O)NC4(CCCCC4)C(N)=O)cc3)nc12 |r| Show InChI InChI=1S/C43H52N8O8/c1-28-10-7-14-34-38(28)50-42(59-34)47-31-19-16-29(17-20-31)26-36(53)48-32(12-3-6-25-46-35(52)21-18-30-11-9-24-45-27-30)39(56)49-33(13-8-15-37(54)55)40(57)51-43(41(44)58)22-4-2-5-23-43/h7,9-11,14,16-21,24,27,32-33H,2-6,8,12-13,15,22-23,25-26H2,1H3,(H2,44,58)(H,46,52)(H,47,50)(H,48,53)(H,49,56)(H,51,57)(H,54,55)/b21-18+/t32-,33-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis Curated by ChEMBL					Assay Description Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide				J Med Chem 52: 14-9 (2009) Article DOI: 10.1021/jm800313f BindingDB Entry DOI: 10.7270/Q2DF6R23
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16906 ((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...) Show SMILES CCCC[C@H](NC(=O)\C=C\c1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C38H51N7O8/c1-5-7-12-28(41-31(46)20-17-25-15-18-26(19-16-25)40-38(53)43-27-13-9-8-11-24(27)4)35(50)42-29(22-32(47)48)36(51)44-33(23(3)6-2)37(52)45-21-10-14-30(45)34(39)49/h8-9,11,13,15-20,23,28-30,33H,5-7,10,12,14,21-22H2,1-4H3,(H2,39,49)(H,41,46)(H,42,50)(H,44,51)(H,47,48)(H2,40,43,53)/b20-17+/t23?,28-,29-,30-,33-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16916 ((3S)-3-[(2S)-2-[1-(4-{[(2-bromophenyl)carbamoyl]am...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2Br)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C36H48BrN7O8/c1-4-6-11-26(40-29(45)19-22-14-16-23(17-15-22)39-36(52)42-25-12-8-7-10-24(25)37)33(49)41-27(20-30(46)47)34(50)43-31(21(3)5-2)35(51)44-18-9-13-28(44)32(38)48/h7-8,10,12,14-17,21,26-28,31H,4-6,9,11,13,18-20H2,1-3H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t21?,26-,27-,28-,31-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16877 ((3S)-3-{[(2S,3S)-1-[(2S)-4-(benzyloxy)-2-carbamoyl...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CC(C[C@H]1C(N)=O)OCc1ccccc1 |r| Show InChI InChI=1S/C44H57N7O9/c1-5-7-16-34(47-37(52)22-29-18-20-31(21-19-29)46-44(59)49-33-17-12-11-13-28(33)4)41(56)48-35(24-38(53)54)42(57)50-39(27(3)6-2)43(58)51-25-32(23-36(51)40(45)55)60-26-30-14-9-8-10-15-30/h8-15,17-21,27,32,34-36,39H,5-7,16,22-26H2,1-4H3,(H2,45,55)(H,47,52)(H,48,56)(H,50,57)(H,53,54)(H2,46,49,59)/t27?,32?,34-,35-,36-,39-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	7.5	22
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16889 ((3S)-3-({1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)NC(CC)CC(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C36H49N7O8/c1-4-6-11-27(40-30(44)19-23-14-16-25(17-15-23)39-36(51)42-26-12-8-7-10-22(26)3)34(49)41-28(21-32(46)47)35(50)38-24(5-2)20-31(45)43-18-9-13-29(43)33(37)48/h7-8,10,12,14-17,24,27-29H,4-6,9,11,13,18-21H2,1-3H3,(H2,37,48)(H,38,50)(H,40,44)(H,41,49)(H,46,47)(H2,39,42,51)/t24?,27-,28-,29-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.80	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16896 ((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...) Show SMILES CCC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C37H51N7O8/c1-7-21(2)30(35(51)44-18-10-13-27(44)32(38)48)43-33(49)26(20-29(46)47)40-34(50)31(37(4,5)6)42-28(45)19-23-14-16-24(17-15-23)39-36(52)41-25-12-9-8-11-22(25)3/h8-9,11-12,14-17,21,26-27,30-31H,7,10,13,18-20H2,1-6H3,(H2,38,48)(H,40,50)(H,42,45)(H,43,49)(H,46,47)(H2,39,41,52)/t21?,26-,27-,30-,31+/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.10	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16915 ((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2c(C)cccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C38H53N7O8/c1-6-8-13-27(41-30(46)20-25-15-17-26(18-16-25)40-38(53)44-32-23(4)11-9-12-24(32)5)35(50)42-28(21-31(47)48)36(51)43-33(22(3)7-2)37(52)45-19-10-14-29(45)34(39)49/h9,11-12,15-18,22,27-29,33H,6-8,10,13-14,19-21H2,1-5H3,(H2,39,49)(H,41,46)(H,42,50)(H,43,51)(H,47,48)(H2,40,44,53)/t22?,27-,28-,29-,33-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.20	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16887 ((3S)-3-[(1-{[(2S)-2-carbamoylpyrrolidin-1-yl]carbo...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)NC1(CC1)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C35H45N7O8/c1-3-4-9-25(38-28(43)19-22-12-14-23(15-13-22)37-34(50)40-24-10-6-5-8-21(24)2)31(47)39-26(20-29(44)45)32(48)41-35(16-17-35)33(49)42-18-7-11-27(42)30(36)46/h5-6,8,10,12-15,25-27H,3-4,7,9,11,16-20H2,1-2H3,(H2,36,46)(H,38,43)(H,39,47)(H,41,48)(H,44,45)(H2,37,40,50)/t25-,26-,27-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.20	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16886 ((3S)-3-({1-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-met...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C35H47N7O8/c1-5-6-11-25(38-28(43)19-22-14-16-23(17-15-22)37-34(50)40-24-12-8-7-10-21(24)2)31(47)39-26(20-29(44)45)32(48)41-35(3,4)33(49)42-18-9-13-27(42)30(36)46/h7-8,10,12,14-17,25-27H,5-6,9,11,13,18-20H2,1-4H3,(H2,36,46)(H,38,43)(H,39,47)(H,41,48)(H,44,45)(H2,37,40,50)/t25-,26-,27-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM19085 ((5S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-5-[(2S)-...) Show SMILES Cc1cccc2[nH]c(Nc3ccc(CC(=O)N[C@@H](CCCCNC(=O)C=Cc4cccnc4)C(=O)N[C@@H](CCCC(O)=O)C(=O)NC4(CCCCC4)C(N)=O)cc3)nc12 |r,w:25.24| Show InChI InChI=1S/C43H53N9O7/c1-28-10-7-13-32-38(28)51-42(50-32)47-31-19-16-29(17-20-31)26-36(54)48-33(12-3-6-25-46-35(53)21-18-30-11-9-24-45-27-30)39(57)49-34(14-8-15-37(55)56)40(58)52-43(41(44)59)22-4-2-5-23-43/h7,9-11,13,16-21,24,27,33-34H,2-6,8,12,14-15,22-23,25-26H2,1H3,(H2,44,59)(H,46,53)(H,48,54)(H,49,57)(H,52,58)(H,55,56)(H2,47,50,51)/t33-,34-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27.5	n/a	n/a	n/a	n/a	7.5	37
University of California at Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Molt-4 T-cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS...				J Med Chem 50: 5863-5867 (2007) Article DOI: 10.1021/jm070790o BindingDB Entry DOI: 10.7270/Q29W0CRS
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16876 ((3S)-3-{[(2S,3S)-1-[3-(carbamoylmethyl)-4-oxo-1-ph...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC2(CC1)N(CN(CC(N)=O)C2=O)c1ccccc1 |r| Show InChI InChI=1S/C47H61N9O9/c1-5-7-16-36(50-39(58)26-32-18-20-33(21-19-32)49-46(65)52-35-17-12-11-13-31(35)4)42(61)51-37(27-40(59)60)43(62)53-41(30(3)6-2)44(63)54-24-22-47(23-25-54)45(64)55(28-38(48)57)29-56(47)34-14-9-8-10-15-34/h8-15,17-21,30,36-37,41H,5-7,16,22-29H2,1-4H3,(H2,48,57)(H,50,58)(H,51,61)(H,53,62)(H,59,60)(H2,49,52,65)/t30?,36-,37-,41-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	7.5	22
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50265509 ((R)-5-((R)-2-(3-(5-bromo-1H-benzo[d]imidazol-2-yla...) Show SMILES NC(=O)C1(CCCCC1)NC(=O)[C@@H](CCCC(O)=O)NC(=O)[C@@H](CCCCNC(=O)C=Cc1cccnc1)NC(=O)c1cccc(Nc2nc3ccc(Br)cc3[nH]2)c1 |r,w:31.32| Show InChI InChI=1S/C41H48BrN9O7/c42-28-16-17-30-33(24-28)50-40(49-30)46-29-11-6-10-27(23-29)36(55)47-31(12-2-5-22-45-34(52)18-15-26-9-8-21-44-25-26)37(56)48-32(13-7-14-35(53)54)38(57)51-41(39(43)58)19-3-1-4-20-41/h6,8-11,15-18,21,23-25,31-32H,1-5,7,12-14,19-20,22H2,(H2,43,58)(H,45,52)(H,47,55)(H,48,56)(H,51,57)(H,53,54)(H2,46,49,50)/t31-,32-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis Curated by ChEMBL					Assay Description Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide				J Med Chem 52: 14-9 (2009) Article DOI: 10.1021/jm800313f BindingDB Entry DOI: 10.7270/Q2DF6R23
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16900 ((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...) Show SMILES CCCCC(=O)NC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C39H54N8O9/c1-5-7-14-31(48)41-22-29(43-32(49)20-25-15-17-26(18-16-25)42-39(56)45-27-12-9-8-11-24(27)4)37(54)44-28(21-33(50)51)36(53)46-34(23(3)6-2)38(55)47-19-10-13-30(47)35(40)52/h8-9,11-12,15-18,23,28-30,34H,5-7,10,13-14,19-22H2,1-4H3,(H2,40,52)(H,41,48)(H,43,49)(H,44,54)(H,46,53)(H,50,51)(H2,42,45,56)/t23?,28-,29-,30-,34-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16883 ((3S)-3-{[(2S,3S)-1-[(2S,5R)-2-carbamoyl-5-phenylpy...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1[C@@H](CC[C@@H]1c1ccccc1)C(N)=O |r| Show InChI InChI=1S/C43H55N7O8/c1-5-7-16-32(46-36(51)24-28-18-20-30(21-19-28)45-43(58)48-31-17-12-11-13-27(31)4)40(55)47-33(25-37(52)53)41(56)49-38(26(3)6-2)42(57)50-34(22-23-35(50)39(44)54)29-14-9-8-10-15-29/h8-15,17-21,26,32-35,38H,5-7,16,22-25H2,1-4H3,(H2,44,54)(H,46,51)(H,47,55)(H,49,56)(H,52,53)(H2,45,48,58)/t26?,32-,33-,34+,35-,38-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	7.5	22
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16913 ((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...) Show SMILES CCCC[C@H](NC(=O)Nc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C36H50N8O8/c1-5-7-12-26(42-36(52)39-24-17-15-23(16-18-24)38-35(51)41-25-13-9-8-11-22(25)4)32(48)40-27(20-29(45)46)33(49)43-30(21(3)6-2)34(50)44-19-10-14-28(44)31(37)47/h8-9,11,13,15-18,21,26-28,30H,5-7,10,12,14,19-20H2,1-4H3,(H2,37,47)(H,40,48)(H,43,49)(H,45,46)(H2,38,41,51)(H2,39,42,52)/t21?,26-,27-,28-,30-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-3 (Homo sapiens (Human))	BDBM50254203 (2-((3S,6R,11R,14R,20S,28aS)-11-amino-3-(2-amino-2-...) Show SMILES [H][C@@]12C[C@@H](O)CN1C(=O)CNC(=O)[C@H](Cc1ccc(O)c(c1)[N+]([O-])=O)NC(=O)CNC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC2=O)C(N)=O |r| Show InChI InChI=1S/C32H43N11O15S2/c33-15-11-59-60-12-19(27(35)51)41-31(55)17(6-23(34)46)40-32(56)21-5-14(44)10-42(21)25(48)9-37-29(53)16(3-13-1-2-22(45)20(4-13)43(57)58)38-24(47)8-36-30(54)18(7-26(49)50)39-28(15)52/h1-2,4,14-19,21,44-45H,3,5-12,33H2,(H2,34,46)(H2,35,51)(H,36,54)(H,37,53)(H,38,47)(H,39,52)(H,40,56)(H,41,55)(H,49,50)/t14?,15-,16-,17-,18+,19-,21-/m0/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	57	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Binding affinity to integrin alpha3 (unknown origin) expressed in human MDA-MB-231 cells by flow cytometry				J Med Chem 52: 126-33 (2009) Article DOI: 10.1021/jm801062d BindingDB Entry DOI: 10.7270/Q2VM4C4F
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16899 ((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...) Show SMILES CCC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CNC(=O)CC(C)C)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C39H54N8O9/c1-6-23(4)34(38(55)47-17-9-12-30(47)35(40)52)46-36(53)28(20-33(50)51)44-37(54)29(21-41-31(48)18-22(2)3)43-32(49)19-25-13-15-26(16-14-25)42-39(56)45-27-11-8-7-10-24(27)5/h7-8,10-11,13-16,22-23,28-30,34H,6,9,12,17-21H2,1-5H3,(H2,40,52)(H,41,48)(H,43,49)(H,44,54)(H,46,53)(H,50,51)(H2,42,45,56)/t23?,28-,29-,30-,34-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 143 total )  |  Next  |  Last  >>

Jump to: