Found 24 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50108215
((S)-3-(2'-Cyano-biphenyl-4-yl)-2-{[(2S,3S)-1-(3,5-...)Show SMILES O[C@H]1CCN([C@@H]1C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1C#N)C(O)=O)S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C27H23Cl2N3O6S/c28-19-12-20(29)14-21(13-19)39(37,38)32-10-9-24(33)25(32)26(34)31-23(27(35)36)11-16-5-7-17(8-6-16)22-4-2-1-3-18(22)15-30/h1-8,12-14,23-25,33H,9-11H2,(H,31,34)(H,35,36)/t23-,24-,25-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta1 of human Jurkat cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50108208
((S)-2-{[(2S,3S)-1-(3,5-Dichloro-benzenesulfonyl)-3...)Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2[C@@H](O)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C27H26Cl2N2O7S/c1-38-24-5-3-2-4-21(24)17-8-6-16(7-9-17)12-22(27(34)35)30-26(33)25-23(32)10-11-31(25)39(36,37)20-14-18(28)13-19(29)15-20/h2-9,13-15,22-23,25,32H,10-12H2,1H3,(H,30,33)(H,34,35)/t22-,23-,25-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta1 of human Jurkat cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50108213
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H]2CSCN2C(C)=O)C(O)=O)cc1 Show InChI InChI=1S/C22H24N2O5S/c1-14(25)24-13-30-12-19(24)21(26)23-18(22(27)28)11-15-7-9-16(10-8-15)17-5-3-4-6-20(17)29-2/h3-10,18-19H,11-13H2,1-2H3,(H,23,26)(H,27,28)/t18-,19+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta1 of human Jurkat cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50108212
((S)-2-{[(R)-3-(3,5-Dichloro-benzenesulfonyl)-thiaz...)Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C26H24Cl2N2O6S2/c1-36-24-5-3-2-4-21(24)17-8-6-16(7-9-17)10-22(26(32)33)29-25(31)23-14-37-15-30(23)38(34,35)20-12-18(27)11-19(28)13-20/h2-9,11-13,22-23H,10,14-15H2,1H3,(H,29,31)(H,32,33)/t22-,23-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta1 of human Jurkat cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50108217
((S)-2-[((S)-3-Methanesulfonyl-thiazolidine-4-carbo...)Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H]2CSCN2S(C)(=O)=O)C(O)=O)cc1 Show InChI InChI=1S/C21H24N2O6S2/c1-29-19-6-4-3-5-16(19)15-9-7-14(8-10-15)11-17(21(25)26)22-20(24)18-12-30-13-23(18)31(2,27)28/h3-10,17-18H,11-13H2,1-2H3,(H,22,24)(H,25,26)/t17-,18+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.390 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta1 of human Jurkat cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50108216
((S)-2-[((R)-3-Methanesulfonyl-thiazolidine-4-carbo...)Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2S(C)(=O)=O)C(O)=O)cc1 Show InChI InChI=1S/C21H24N2O6S2/c1-29-19-6-4-3-5-16(19)15-9-7-14(8-10-15)11-17(21(25)26)22-20(24)18-12-30-13-23(18)31(2,27)28/h3-10,17-18H,11-13H2,1-2H3,(H,22,24)(H,25,26)/t17-,18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.420 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta1 of human Jurkat cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50105393
((S)-3-(2'-Cyano-biphenyl-4-yl)-2-{[(S)-1-(3,5-dich...)Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1C#N)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C27H23Cl2N3O5S/c28-20-13-21(29)15-22(14-20)38(36,37)32-11-3-6-25(32)26(33)31-24(27(34)35)12-17-7-9-18(10-8-17)23-5-2-1-4-19(23)16-30/h1-2,4-5,7-10,13-15,24-25H,3,6,11-12H2,(H,31,33)(H,34,35)/t24-,25-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 0.460 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta1 of human Jurkat cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50105380
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C27H26Cl2N2O6S/c1-37-25-7-3-2-5-22(25)18-10-8-17(9-11-18)13-23(27(33)34)30-26(32)24-6-4-12-31(24)38(35,36)21-15-19(28)14-20(29)16-21/h2-3,5,7-11,14-16,23-24H,4,6,12-13H2,1H3,(H,30,32)(H,33,34)/t23-,24-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta1 of human Jurkat cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50108211
((S)-2-[((R)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2C(C)=O)C(O)=O)cc1 Show InChI InChI=1S/C22H24N2O5S/c1-14(25)24-13-30-12-19(24)21(26)23-18(22(27)28)11-15-7-9-16(10-8-15)17-5-3-4-6-20(17)29-2/h3-10,18-19H,11-13H2,1-2H3,(H,23,26)(H,27,28)/t18-,19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta1 of human Jurkat cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50108213
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H]2CSCN2C(C)=O)C(O)=O)cc1 Show InChI InChI=1S/C22H24N2O5S/c1-14(25)24-13-30-12-19(24)21(26)23-18(22(27)28)11-15-7-9-16(10-8-15)17-5-3-4-6-20(17)29-2/h3-10,18-19H,11-13H2,1-2H3,(H,23,26)(H,27,28)/t18-,19+/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50108214
((S)-2-{[(S)-3-(3,5-Dichloro-benzenesulfonyl)-thiaz...)Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H]2CSCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C26H24Cl2N2O6S2/c1-36-24-5-3-2-4-21(24)17-8-6-16(7-9-17)10-22(26(32)33)29-25(31)23-14-37-15-30(23)38(34,35)20-12-18(27)11-19(28)13-20/h2-9,11-13,22-23H,10,14-15H2,1H3,(H,29,31)(H,32,33)/t22-,23+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta1 of human Jurkat cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50108210
((S)-3-(2'-Methoxy-biphenyl-4-yl)-2-[((S)-thiazolid...)Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H]2CSCN2)C(O)=O)cc1 Show InChI InChI=1S/C20H22N2O4S/c1-26-18-5-3-2-4-15(18)14-8-6-13(7-9-14)10-16(20(24)25)22-19(23)17-11-27-12-21-17/h2-9,16-17,21H,10-12H2,1H3,(H,22,23)(H,24,25)/t16-,17+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 8.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta1 of human Jurkat cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50108217
((S)-2-[((S)-3-Methanesulfonyl-thiazolidine-4-carbo...)Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H]2CSCN2S(C)(=O)=O)C(O)=O)cc1 Show InChI InChI=1S/C21H24N2O6S2/c1-29-19-6-4-3-5-16(19)15-9-7-14(8-10-15)11-17(21(25)26)22-20(24)18-12-30-13-23(18)31(2,27)28/h3-10,17-18H,11-13H2,1-2H3,(H,22,24)(H,25,26)/t17-,18+/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 8.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50108209
((S)-3-(2'-Methoxy-biphenyl-4-yl)-2-[((R)-thiazolid...)Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2)C(O)=O)cc1 Show InChI InChI=1S/C20H22N2O4S/c1-26-18-5-3-2-4-15(18)14-8-6-13(7-9-14)10-16(20(24)25)22-19(23)17-11-27-12-21-17/h2-9,16-17,21H,10-12H2,1H3,(H,22,23)(H,24,25)/t16-,17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta1 of human Jurkat cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50108216
((S)-2-[((R)-3-Methanesulfonyl-thiazolidine-4-carbo...)Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2S(C)(=O)=O)C(O)=O)cc1 Show InChI InChI=1S/C21H24N2O6S2/c1-29-19-6-4-3-5-16(19)15-9-7-14(8-10-15)11-17(21(25)26)22-20(24)18-12-30-13-23(18)31(2,27)28/h3-10,17-18H,11-13H2,1-2H3,(H,22,24)(H,25,26)/t17-,18-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50108215
((S)-3-(2'-Cyano-biphenyl-4-yl)-2-{[(2S,3S)-1-(3,5-...)Show SMILES O[C@H]1CCN([C@@H]1C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1C#N)C(O)=O)S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C27H23Cl2N3O6S/c28-19-12-20(29)14-21(13-19)39(37,38)32-10-9-24(33)25(32)26(34)31-23(27(35)36)11-16-5-7-17(8-6-16)22-4-2-1-3-18(22)15-30/h1-8,12-14,23-25,33H,9-11H2,(H,31,34)(H,35,36)/t23-,24-,25-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50108211
((S)-2-[((R)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2C(C)=O)C(O)=O)cc1 Show InChI InChI=1S/C22H24N2O5S/c1-14(25)24-13-30-12-19(24)21(26)23-18(22(27)28)11-15-7-9-16(10-8-15)17-5-3-4-6-20(17)29-2/h3-10,18-19H,11-13H2,1-2H3,(H,23,26)(H,27,28)/t18-,19-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50108208
((S)-2-{[(2S,3S)-1-(3,5-Dichloro-benzenesulfonyl)-3...)Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2[C@@H](O)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C27H26Cl2N2O7S/c1-38-24-5-3-2-4-21(24)17-8-6-16(7-9-17)12-22(27(34)35)30-26(33)25-23(32)10-11-31(25)39(36,37)20-14-18(28)13-19(29)15-20/h2-9,13-15,22-23,25,32H,10-12H2,1H3,(H,30,33)(H,34,35)/t22-,23-,25-/m0/s1 | PDB
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| n/a | n/a | 53 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50105393
((S)-3-(2'-Cyano-biphenyl-4-yl)-2-{[(S)-1-(3,5-dich...)Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1C#N)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C27H23Cl2N3O5S/c28-20-13-21(29)15-22(14-20)38(36,37)32-11-3-6-25(32)26(33)31-24(27(34)35)12-17-7-9-18(10-8-17)23-5-2-1-4-19(23)16-30/h1-2,4-5,7-10,13-15,24-25H,3,6,11-12H2,(H,31,33)(H,34,35)/t24-,25-/m0/s1 | PDB
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| n/a | n/a | 89 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50105380
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C27H26Cl2N2O6S/c1-37-25-7-3-2-5-22(25)18-10-8-17(9-11-18)13-23(27(33)34)30-26(32)24-6-4-12-31(24)38(35,36)21-15-19(28)14-20(29)16-21/h2-3,5,7-11,14-16,23-24H,4,6,12-13H2,1H3,(H,30,32)(H,33,34)/t23-,24-/m0/s1 | PDB
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| n/a | n/a | 102 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50108214
((S)-2-{[(S)-3-(3,5-Dichloro-benzenesulfonyl)-thiaz...)Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H]2CSCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C26H24Cl2N2O6S2/c1-36-24-5-3-2-4-21(24)17-8-6-16(7-9-17)10-22(26(32)33)29-25(31)23-14-37-15-30(23)38(34,35)20-12-18(27)11-19(28)13-20/h2-9,11-13,22-23H,10,14-15H2,1H3,(H,29,31)(H,32,33)/t22-,23+/m0/s1 | PDB
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| n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50108210
((S)-3-(2'-Methoxy-biphenyl-4-yl)-2-[((S)-thiazolid...)Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H]2CSCN2)C(O)=O)cc1 Show InChI InChI=1S/C20H22N2O4S/c1-26-18-5-3-2-4-15(18)14-8-6-13(7-9-14)10-16(20(24)25)22-19(23)17-11-27-12-21-17/h2-9,16-17,21H,10-12H2,1H3,(H,22,23)(H,24,25)/t16-,17+/m0/s1 | PDB
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| n/a | n/a | 197 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50108212
((S)-2-{[(R)-3-(3,5-Dichloro-benzenesulfonyl)-thiaz...)Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C26H24Cl2N2O6S2/c1-36-24-5-3-2-4-21(24)17-8-6-16(7-9-17)10-22(26(32)33)29-25(31)23-14-37-15-30(23)38(34,35)20-12-18(27)11-19(28)13-20/h2-9,11-13,22-23H,10,14-15H2,1H3,(H,29,31)(H,32,33)/t22-,23-/m0/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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| n/a | n/a | 306 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50108209
((S)-3-(2'-Methoxy-biphenyl-4-yl)-2-[((R)-thiazolid...)Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2)C(O)=O)cc1 Show InChI InChI=1S/C20H22N2O4S/c1-26-18-5-3-2-4-15(18)14-8-6-13(7-9-14)10-16(20(24)25)22-19(23)17-11-27-12-21-17/h2-9,16-17,21H,10-12H2,1H3,(H,22,23)(H,24,25)/t16-,17-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
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| n/a | n/a | 1.23E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4-beta7 of human RPMI-8866 cells |
Bioorg Med Chem Lett 12: 133-6 (2001)
BindingDB Entry DOI: 10.7270/Q2DR2TSX |
More data for this
Ligand-Target Pair | |
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