Found 28 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)) | BDBM50338194
((2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(2-(ethy...)Show SMILES CCCN(CC)c1ncc(c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(O)=O)n1)-c1ccccc1C |r| Show InChI InChI=1S/C28H35N5O4/c1-6-16-33(7-2)27-29-18-23(22-11-9-8-10-19(22)3)25(31-27)30-24(26(34)35)17-20-12-14-21(15-13-20)37-28(36)32(4)5/h8-15,18,24H,6-7,16-17H2,1-5H3,(H,34,35)(H,29,30,31)/t24-/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 | 4.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338182
((2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-(3-me...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2sccc2C)C(O)=O)cc1 |r| Show InChI InChI=1S/C21H22N4O4S/c1-13-8-9-30-18(13)16-11-22-12-23-19(16)24-17(20(26)27)10-14-4-6-15(7-5-14)29-21(28)25(2)3/h4-9,11-12,17H,10H2,1-3H3,(H,26,27)(H,22,23,24)/t17-/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 | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338192
((2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(2-(ethy...)Show SMILES CCN(C)c1ncc(c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(O)=O)n1)-c1ccccc1C |r| Show InChI InChI=1S/C26H31N5O4/c1-6-31(5)25-27-16-21(20-10-8-7-9-17(20)2)23(29-25)28-22(24(32)33)15-18-11-13-19(14-12-18)35-26(34)30(3)4/h7-14,16,22H,6,15H2,1-5H3,(H,32,33)(H,27,28,29)/t22-/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 | 5.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338193
((2S)-2-(2-(diethylamino)-5-ortho-tolylpyrimidin-4-...)Show SMILES CCN(CC)c1ncc(c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(O)=O)n1)-c1ccccc1C |r| Show InChI InChI=1S/C27H33N5O4/c1-6-32(7-2)26-28-17-22(21-11-9-8-10-18(21)3)24(30-26)29-23(25(33)34)16-19-12-14-20(15-13-19)36-27(35)31(4)5/h8-15,17,23H,6-7,16H2,1-5H3,(H,33,34)(H,28,29,30)/t23-/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 | 5.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338187
((2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(2-(isob...)Show SMILES CC(C)CN(C)c1ncc(c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(O)=O)n1)-c1ccccc1C |r| Show InChI InChI=1S/C28H35N5O4/c1-18(2)17-33(6)27-29-16-23(22-10-8-7-9-19(22)3)25(31-27)30-24(26(34)35)15-20-11-13-21(14-12-20)37-28(36)32(4)5/h7-14,16,18,24H,15,17H2,1-6H3,(H,34,35)(H,29,30,31)/t24-/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 | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338184
((S)-2-(2-(cyclohexyl(methyl)amino)quinazolin-4-yla...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(nc3ccccc23)N(C)C2CCCCC2)C(O)=O)cc1 |r| Show InChI InChI=1S/C27H33N5O4/c1-31(2)27(35)36-20-15-13-18(14-16-20)17-23(25(33)34)28-24-21-11-7-8-12-22(21)29-26(30-24)32(3)19-9-5-4-6-10-19/h7-8,11-16,19,23H,4-6,9-10,17H2,1-3H3,(H,33,34)(H,28,29,30)/t23-/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 | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338189
((2S)-2-(2-(cyclobutyl(methyl)amino)-5-ortho-tolylp...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(ncc2-c2ccccc2C)N(C)C2CCC2)C(O)=O)cc1 |r| Show InChI InChI=1S/C28H33N5O4/c1-18-8-5-6-11-22(18)23-17-29-27(33(4)20-9-7-10-20)31-25(23)30-24(26(34)35)16-19-12-14-21(15-13-19)37-28(36)32(2)3/h5-6,8,11-15,17,20,24H,7,9-10,16H2,1-4H3,(H,34,35)(H,29,30,31)/t24-/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 | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338181
((S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-(thiop...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2cccs2)C(O)=O)cc1 |r| Show InChI InChI=1S/C20H20N4O4S/c1-24(2)20(27)28-14-7-5-13(6-8-14)10-16(19(25)26)23-18-15(11-21-12-22-18)17-4-3-9-29-17/h3-9,11-12,16H,10H2,1-2H3,(H,25,26)(H,21,22,23)/t16-/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 | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338173
((2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-(2-me...)Show SMILES COc1ccccc1-c1cncnc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(O)=O |r| Show InChI InChI=1S/C23H24N4O5/c1-27(2)23(30)32-16-10-8-15(9-11-16)12-19(22(28)29)26-21-18(13-24-14-25-21)17-6-4-5-7-20(17)31-3/h4-11,13-14,19H,12H2,1-3H3,(H,28,29)(H,24,25,26)/t19-/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 | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338174
((2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-(2-fl...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2ccccc2F)C(O)=O)cc1 |r| Show InChI InChI=1S/C22H21FN4O4/c1-27(2)22(30)31-15-9-7-14(8-10-15)11-19(21(28)29)26-20-17(12-24-13-25-20)16-5-3-4-6-18(16)23/h3-10,12-13,19H,11H2,1-2H3,(H,28,29)(H,24,25,26)/t19-/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 | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338188
((2S)-2-(2-(cyclopropyl(methyl)amino)-5-ortho-tolyl...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(ncc2-c2ccccc2C)N(C)C2CC2)C(O)=O)cc1 |r| Show InChI InChI=1S/C27H31N5O4/c1-17-7-5-6-8-21(17)22-16-28-26(32(4)19-11-12-19)30-24(22)29-23(25(33)34)15-18-9-13-20(14-10-18)36-27(35)31(2)3/h5-10,13-14,16,19,23H,11-12,15H2,1-4H3,(H,33,34)(H,28,29,30)/t23-/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 | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338185
((2S)-2-(2-(cyclohexyl(methyl)amino)-5-ortho-tolylp...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(ncc2-c2ccccc2C)N(C)C2CCCCC2)C(O)=O)cc1 |r| Show InChI InChI=1S/C30H37N5O4/c1-20-10-8-9-13-24(20)25-19-31-29(35(4)22-11-6-5-7-12-22)33-27(25)32-26(28(36)37)18-21-14-16-23(17-15-21)39-30(38)34(2)3/h8-10,13-17,19,22,26H,5-7,11-12,18H2,1-4H3,(H,36,37)(H,31,32,33)/t26-/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 | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338171
((2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-ortho...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2ccccc2C)C(O)=O)cc1 |r| Show InChI InChI=1S/C23H24N4O4/c1-15-6-4-5-7-18(15)19-13-24-14-25-21(19)26-20(22(28)29)12-16-8-10-17(11-9-16)31-23(30)27(2)3/h4-11,13-14,20H,12H2,1-3H3,(H,28,29)(H,24,25,26)/t20-/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 | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338175
((S)-2-(5-(2,6-difluorophenyl)pyrimidin-4-ylamino)-...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2c(F)cccc2F)C(O)=O)cc1 |r,wU:11.11,(56.65,-6.2,;55.32,-5.44,;55.31,-3.9,;53.98,-6.21,;53.99,-7.75,;52.65,-5.44,;51.32,-6.22,;51.32,-7.76,;49.99,-8.53,;48.66,-7.76,;47.32,-8.53,;47.33,-10.07,;45.99,-10.84,;44.66,-10.08,;44.65,-8.53,;43.32,-7.76,;41.99,-8.53,;41.99,-10.08,;43.32,-10.85,;43.32,-12.39,;41.99,-13.16,;40.66,-12.39,;41.99,-14.7,;43.33,-15.47,;44.66,-14.69,;44.66,-13.15,;45.99,-12.38,;48.66,-10.84,;49.99,-10.07,;48.66,-12.38,;48.65,-6.22,;49.97,-5.45,)| Show InChI InChI=1S/C22H20F2N4O4/c1-28(2)22(31)32-14-8-6-13(7-9-14)10-18(21(29)30)27-20-15(11-25-12-26-20)19-16(23)4-3-5-17(19)24/h3-9,11-12,18H,10H2,1-2H3,(H,29,30)(H,25,26,27)/t18-/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 | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338186
((2S)-2-(2-(dimethylamino)-5-ortho-tolylpyrimidin-4...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(ncc2-c2ccccc2C)N(C)C)C(O)=O)cc1 |r| Show InChI InChI=1S/C25H29N5O4/c1-16-8-6-7-9-19(16)20-15-26-24(29(2)3)28-22(20)27-21(23(31)32)14-17-10-12-18(13-11-17)34-25(33)30(4)5/h6-13,15,21H,14H2,1-5H3,(H,31,32)(H,26,27,28)/t21-/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 | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338195
((2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(2-(pipe...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(ncc2-c2ccccc2C)N2CCCCC2)C(O)=O)cc1 |r| Show InChI InChI=1S/C28H33N5O4/c1-19-9-5-6-10-22(19)23-18-29-27(33-15-7-4-8-16-33)31-25(23)30-24(26(34)35)17-20-11-13-21(14-12-20)37-28(36)32(2)3/h5-6,9-14,18,24H,4,7-8,15-17H2,1-3H3,(H,34,35)(H,29,30,31)/t24-/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 | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338190
((2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(2-(meth...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(ncc2-c2ccccc2C)N(C)C2CCN(C)CC2)C(O)=O)cc1 |r| Show InChI InChI=1S/C30H38N6O4/c1-20-8-6-7-9-24(20)25-19-31-29(36(5)22-14-16-35(4)17-15-22)33-27(25)32-26(28(37)38)18-21-10-12-23(13-11-21)40-30(39)34(2)3/h6-13,19,22,26H,14-18H2,1-5H3,(H,37,38)(H,31,32,33)/t26-/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 | 68 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338183
((S)-2-(5-(1H-pyrrol-2-yl)pyrimidin-4-ylamino)-3-(4...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2ccc[nH]2)C(O)=O)cc1 |r| Show InChI InChI=1S/C20H21N5O4/c1-25(2)20(28)29-14-7-5-13(6-8-14)10-17(19(26)27)24-18-15(11-21-12-23-18)16-4-3-9-22-16/h3-9,11-12,17,22H,10H2,1-2H3,(H,26,27)(H,21,23,24)/t17-/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 | 75 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338176
((2S)-2-(5-(2,3-dichlorophenyl)pyrimidin-4-ylamino)...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2cccc(Cl)c2Cl)C(O)=O)cc1 |r| Show InChI InChI=1S/C22H20Cl2N4O4/c1-28(2)22(31)32-14-8-6-13(7-9-14)10-18(21(29)30)27-20-16(11-25-12-26-20)15-4-3-5-17(23)19(15)24/h3-9,11-12,18H,10H2,1-2H3,(H,29,30)(H,25,26,27)/t18-/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 | 77 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338180
((S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-(pyrid...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2ccncc2)C(O)=O)cc1 |r| Show InChI InChI=1S/C21H21N5O4/c1-26(2)21(29)30-16-5-3-14(4-6-16)11-18(20(27)28)25-19-17(12-23-13-24-19)15-7-9-22-10-8-15/h3-10,12-13,18H,11H2,1-2H3,(H,27,28)(H,23,24,25)/t18-/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 | 85 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338172
((2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-(2-(t...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2ccccc2C(F)(F)F)C(O)=O)cc1 |r| Show InChI InChI=1S/C23H21F3N4O4/c1-30(2)22(33)34-15-9-7-14(8-10-15)11-19(21(31)32)29-20-17(12-27-13-28-20)16-5-3-4-6-18(16)23(24,25)26/h3-10,12-13,19H,11H2,1-2H3,(H,31,32)(H,27,28,29)/t19-/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 | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338177
((S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-mesity...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2c(C)cc(C)cc2C)C(O)=O)cc1 |r,wU:11.11,(22.27,-21.39,;20.94,-20.63,;20.93,-19.09,;19.61,-21.4,;19.61,-22.94,;18.27,-20.63,;16.94,-21.41,;16.94,-22.95,;15.61,-23.72,;14.28,-22.95,;12.95,-23.72,;12.95,-25.26,;11.62,-26.03,;10.28,-25.27,;10.28,-23.72,;8.94,-22.95,;7.61,-23.72,;7.61,-25.27,;8.94,-26.04,;8.94,-27.58,;7.61,-28.35,;6.28,-27.58,;7.61,-29.89,;8.95,-30.66,;8.95,-32.2,;10.29,-29.88,;10.28,-28.34,;11.61,-27.57,;14.28,-26.03,;15.62,-25.26,;14.29,-27.57,;14.27,-21.41,;15.59,-20.64,)| Show InChI InChI=1S/C25H28N4O4/c1-15-10-16(2)22(17(3)11-15)20-13-26-14-27-23(20)28-21(24(30)31)12-18-6-8-19(9-7-18)33-25(32)29(4)5/h6-11,13-14,21H,12H2,1-5H3,(H,30,31)(H,26,27,28)/t21-/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 | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338191
((2S)-2-(2-((4-chlorophenyl)(methyl)amino)-5-ortho-...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(ncc2-c2ccccc2C)N(C)c2ccc(Cl)cc2)C(O)=O)cc1 |r| Show InChI InChI=1S/C30H30ClN5O4/c1-19-7-5-6-8-24(19)25-18-32-29(36(4)22-13-11-21(31)12-14-22)34-27(25)33-26(28(37)38)17-20-9-15-23(16-10-20)40-30(39)35(2)3/h5-16,18,26H,17H2,1-4H3,(H,37,38)(H,32,33,34)/t26-/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 | 107 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338179
((S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-(pyrid...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2cccnc2)C(O)=O)cc1 |r| Show InChI InChI=1S/C21H21N5O4/c1-26(2)21(29)30-16-7-5-14(6-8-16)10-18(20(27)28)25-19-17(12-23-13-24-19)15-4-3-9-22-11-15/h3-9,11-13,18H,10H2,1-2H3,(H,27,28)(H,23,24,25)/t18-/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 | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338168
((S)-2-benzamido-3-(4-(dimethylcarbamoyloxy)phenyl)...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2)C(O)=O)cc1 |r| Show InChI InChI=1S/C19H20N2O5/c1-21(2)19(25)26-15-10-8-13(9-11-15)12-16(18(23)24)20-17(22)14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3,(H,20,22)(H,23,24)/t16-/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 | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338178
((S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-(3-nit...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2cccc(c2)[N+]([O-])=O)C(O)=O)cc1 |r| Show InChI InChI=1S/C22H21N5O6/c1-26(2)22(30)33-17-8-6-14(7-9-17)10-19(21(28)29)25-20-18(12-23-13-24-20)15-4-3-5-16(11-15)27(31)32/h3-9,11-13,19H,10H2,1-2H3,(H,28,29)(H,23,24,25)/t19-/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 | 180 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338169
((S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(quinazol...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncnc3ccccc23)C(O)=O)cc1 |r| Show InChI InChI=1S/C20H20N4O4/c1-24(2)20(27)28-14-9-7-13(8-10-14)11-17(19(25)26)23-18-15-5-3-4-6-16(15)21-12-22-18/h3-10,12,17H,11H2,1-2H3,(H,25,26)(H,21,22,23)/t17-/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 | 190 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50338170
((S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-phenyl...)Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2ccccc2)C(O)=O)cc1 |r| Show InChI InChI=1S/C22H22N4O4/c1-26(2)22(29)30-17-10-8-15(9-11-17)12-19(21(27)28)25-20-18(13-23-14-24-20)16-6-4-3-5-7-16/h3-11,13-14,19H,12H2,1-2H3,(H,27,28)(H,23,24,25)/t19-/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 | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis |
Bioorg Med Chem Lett 21: 1741-3 (2011)
Article DOI: 10.1016/j.bmcl.2011.01.075
BindingDB Entry DOI: 10.7270/Q2N58NM6 |
More data for this
Ligand-Target Pair | |
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