Found 22 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)) | BDBM50435064
(CHEMBL2391315)Show SMILES CC(C)(C)C1=NOC(C)(C1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O |r,t:4| Show InChI InChI=1S/C25H27Cl2N3O5/c1-24(2,3)19-13-25(4,35-30-19)23(34)29-18(22(32)33)12-14-8-10-15(11-9-14)28-21(31)20-16(26)6-5-7-17(20)27/h5-11,18H,12-13H2,1-4H3,(H,28,31)(H,29,34)(H,32,33)/t18-,25?/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 | n/a | n/a | n/a | n/a | n/a | n/a |
Ranbaxy Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay |
Bioorg Med Chem Lett 23: 1482-5 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.043
BindingDB Entry DOI: 10.7270/Q2668FKK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50435063
(CHEMBL2391316)Show SMILES CC1(CC(=NO1)C1CCCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O |r,c:3| Show InChI InChI=1S/C27H29Cl2N3O5/c1-27(15-22(32-37-27)17-6-3-2-4-7-17)26(36)31-21(25(34)35)14-16-10-12-18(13-11-16)30-24(33)23-19(28)8-5-9-20(23)29/h5,8-13,17,21H,2-4,6-7,14-15H2,1H3,(H,30,33)(H,31,36)(H,34,35)/t21-,27?/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 | 160 | n/a | n/a | n/a | n/a | n/a | n/a |
Ranbaxy Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay |
Bioorg Med Chem Lett 23: 1482-5 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.043
BindingDB Entry DOI: 10.7270/Q2668FKK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50435079
(CHEMBL2391321)Show SMILES CC1(CC(=NO1)c1cccc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O |r,c:3| Show InChI InChI=1S/C27H22Cl3N3O5/c1-27(14-22(33-38-27)16-4-2-5-17(28)13-16)26(37)32-21(25(35)36)12-15-8-10-18(11-9-15)31-24(34)23-19(29)6-3-7-20(23)30/h2-11,13,21H,12,14H2,1H3,(H,31,34)(H,32,37)(H,35,36)/t21-,27?/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 | 290 | n/a | n/a | n/a | n/a | n/a | n/a |
Ranbaxy Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay |
Bioorg Med Chem Lett 23: 1482-5 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.043
BindingDB Entry DOI: 10.7270/Q2668FKK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50435078
(CHEMBL2391322)Show SMILES CC1(CC(=NO1)c1ccccc1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O |r,c:3| Show InChI InChI=1S/C27H23Cl2N3O5/c1-27(15-22(32-37-27)17-6-3-2-4-7-17)26(36)31-21(25(34)35)14-16-10-12-18(13-11-16)30-24(33)23-19(28)8-5-9-20(23)29/h2-13,21H,14-15H2,1H3,(H,30,33)(H,31,36)(H,34,35)/t21-,27?/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 | 370 | n/a | n/a | n/a | n/a | n/a | n/a |
Ranbaxy Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay |
Bioorg Med Chem Lett 23: 1482-5 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.043
BindingDB Entry DOI: 10.7270/Q2668FKK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50435070
(CHEMBL2391499)Show SMILES CC1(CC(=NO1)c1cccc2ncccc12)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O |r,c:3| Show InChI InChI=1S/C30H24Cl2N4O5/c1-30(16-25(36-41-30)20-5-2-9-23-19(20)6-4-14-33-23)29(40)35-24(28(38)39)15-17-10-12-18(13-11-17)34-27(37)26-21(31)7-3-8-22(26)32/h2-14,24H,15-16H2,1H3,(H,34,37)(H,35,40)(H,38,39)/t24-,30?/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 | 430 | n/a | n/a | n/a | n/a | n/a | n/a |
Ranbaxy Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay |
Bioorg Med Chem Lett 23: 1482-5 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.043
BindingDB Entry DOI: 10.7270/Q2668FKK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50435077
(CHEMBL2391323)Show SMILES CC1(CC(=NO1)c1ccccc1Cl)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O |r,c:3| Show InChI InChI=1S/C27H22Cl3N3O5/c1-27(14-22(33-38-27)17-5-2-3-6-18(17)28)26(37)32-21(25(35)36)13-15-9-11-16(12-10-15)31-24(34)23-19(29)7-4-8-20(23)30/h2-12,21H,13-14H2,1H3,(H,31,34)(H,32,37)(H,35,36)/t21-,27?/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 | 690 | n/a | n/a | n/a | n/a | n/a | n/a |
Ranbaxy Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay |
Bioorg Med Chem Lett 23: 1482-5 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.043
BindingDB Entry DOI: 10.7270/Q2668FKK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50435069
(CHEMBL2391310)Show SMILES CC1(CC(=NO1)c1cccc2cccnc12)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O |r,c:3| Show InChI InChI=1S/C30H24Cl2N4O5/c1-30(16-24(36-41-30)20-7-2-5-18-6-4-14-33-26(18)20)29(40)35-23(28(38)39)15-17-10-12-19(13-11-17)34-27(37)25-21(31)8-3-9-22(25)32/h2-14,23H,15-16H2,1H3,(H,34,37)(H,35,40)(H,38,39)/t23-,30?/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 | 760 | n/a | n/a | n/a | n/a | n/a | n/a |
Ranbaxy Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay |
Bioorg Med Chem Lett 23: 1482-5 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.043
BindingDB Entry DOI: 10.7270/Q2668FKK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50435062
(CHEMBL2391317)Show SMILES CC1=NOC(C)(C1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O |r,t:1| Show InChI InChI=1S/C22H21Cl2N3O5/c1-12-11-22(2,32-27-12)21(31)26-17(20(29)30)10-13-6-8-14(9-7-13)25-19(28)18-15(23)4-3-5-16(18)24/h3-9,17H,10-11H2,1-2H3,(H,25,28)(H,26,31)(H,29,30)/t17-,22?/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 | 830 | n/a | n/a | n/a | n/a | n/a | n/a |
Ranbaxy Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay |
Bioorg Med Chem Lett 23: 1482-5 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.043
BindingDB Entry DOI: 10.7270/Q2668FKK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50435067
(CHEMBL2391312)Show SMILES CC1(CC(=NO1)c1cccs1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O |r,c:3| Show InChI InChI=1S/C25H21Cl2N3O5S/c1-25(13-19(30-35-25)20-6-3-11-36-20)24(34)29-18(23(32)33)12-14-7-9-15(10-8-14)28-22(31)21-16(26)4-2-5-17(21)27/h2-11,18H,12-13H2,1H3,(H,28,31)(H,29,34)(H,32,33)/t18-,25?/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 | 890 | n/a | n/a | n/a | n/a | n/a | n/a |
Ranbaxy Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay |
Bioorg Med Chem Lett 23: 1482-5 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.043
BindingDB Entry DOI: 10.7270/Q2668FKK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50435068
(CHEMBL2391311)Show SMILES CC1(CC(=NO1)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O |r,c:3| Show InChI InChI=1S/C31H25Cl2N3O5/c1-31(17-26(36-41-31)21-12-11-19-5-2-3-6-20(19)16-21)30(40)35-25(29(38)39)15-18-9-13-22(14-10-18)34-28(37)27-23(32)7-4-8-24(27)33/h2-14,16,25H,15,17H2,1H3,(H,34,37)(H,35,40)(H,38,39)/t25-,31?/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 | 980 | n/a | n/a | n/a | n/a | n/a | n/a |
Ranbaxy Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay |
Bioorg Med Chem Lett 23: 1482-5 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.043
BindingDB Entry DOI: 10.7270/Q2668FKK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50435075
(CHEMBL2391494)Show SMILES Cc1ccc(cc1)C1=NOC(C)(C1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O |r,t:8| Show InChI InChI=1S/C28H25Cl2N3O5/c1-16-6-10-18(11-7-16)23-15-28(2,38-33-23)27(37)32-22(26(35)36)14-17-8-12-19(13-9-17)31-25(34)24-20(29)4-3-5-21(24)30/h3-13,22H,14-15H2,1-2H3,(H,31,34)(H,32,37)(H,35,36)/t22-,28?/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 | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ranbaxy Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay |
Bioorg Med Chem Lett 23: 1482-5 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.043
BindingDB Entry DOI: 10.7270/Q2668FKK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50435076
(CHEMBL2391493)Show SMILES CC1(CC(=NO1)c1ccccc1F)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O |r,c:3| Show InChI InChI=1S/C27H22Cl2FN3O5/c1-27(14-22(33-38-27)17-5-2-3-8-20(17)30)26(37)32-21(25(35)36)13-15-9-11-16(12-10-15)31-24(34)23-18(28)6-4-7-19(23)29/h2-12,21H,13-14H2,1H3,(H,31,34)(H,32,37)(H,35,36)/t21-,27?/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 | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ranbaxy Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay |
Bioorg Med Chem Lett 23: 1482-5 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.043
BindingDB Entry DOI: 10.7270/Q2668FKK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50435058
(CHEMBL2391309)Show SMILES CC1(CC(=NO1)c1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O |r,c:3| Show InChI InChI=1S/C27H24Cl2N2O5/c1-27(15-24(31-36-27)18-6-3-2-4-7-18)26(34)30-23(25(32)33)14-17-10-12-19(13-11-17)35-16-20-21(28)8-5-9-22(20)29/h2-13,23H,14-16H2,1H3,(H,30,34)(H,32,33)/t23-,27?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ranbaxy Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay |
Bioorg Med Chem Lett 23: 1482-5 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.043
BindingDB Entry DOI: 10.7270/Q2668FKK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50435066
(CHEMBL2391313)Show SMILES CC1(CC(=NO1)c1nccs1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O |r,c:3| Show InChI InChI=1S/C24H20Cl2N4O5S/c1-24(12-18(30-35-24)21-27-9-10-36-21)23(34)29-17(22(32)33)11-13-5-7-14(8-6-13)28-20(31)19-15(25)3-2-4-16(19)26/h2-10,17H,11-12H2,1H3,(H,28,31)(H,29,34)(H,32,33)/t17-,24?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ranbaxy Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay |
Bioorg Med Chem Lett 23: 1482-5 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.043
BindingDB Entry DOI: 10.7270/Q2668FKK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50435061
(CHEMBL2391318)Show SMILES CC(C1=NOC(C)(C1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O)c1ccccc1 |r,t:2| Show InChI InChI=1S/C29H27Cl2N3O5/c1-17(19-7-4-3-5-8-19)24-16-29(2,39-34-24)28(38)33-23(27(36)37)15-18-11-13-20(14-12-18)32-26(35)25-21(30)9-6-10-22(25)31/h3-14,17,23H,15-16H2,1-2H3,(H,32,35)(H,33,38)(H,36,37)/t17?,23-,29?/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 | 1.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ranbaxy Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay |
Bioorg Med Chem Lett 23: 1482-5 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.043
BindingDB Entry DOI: 10.7270/Q2668FKK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50435074
(CHEMBL2391495)Show SMILES COc1ccccc1C1=NOC(C)(C1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O |r,t:9| Show InChI InChI=1S/C28H25Cl2N3O6/c1-28(15-22(33-39-28)18-6-3-4-9-23(18)38-2)27(37)32-21(26(35)36)14-16-10-12-17(13-11-16)31-25(34)24-19(29)7-5-8-20(24)30/h3-13,21H,14-15H2,1-2H3,(H,31,34)(H,32,37)(H,35,36)/t21-,28?/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 | 1.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ranbaxy Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay |
Bioorg Med Chem Lett 23: 1482-5 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.043
BindingDB Entry DOI: 10.7270/Q2668FKK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50435073
(CHEMBL2391496)Show SMILES COc1ccc(cc1OC)C1=NOC(C)(C1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O |r,t:11| Show InChI InChI=1S/C29H27Cl2N3O7/c1-29(15-22(34-41-29)17-9-12-23(39-2)24(14-17)40-3)28(38)33-21(27(36)37)13-16-7-10-18(11-8-16)32-26(35)25-19(30)5-4-6-20(25)31/h4-12,14,21H,13,15H2,1-3H3,(H,32,35)(H,33,38)(H,36,37)/t21-,29?/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 | 1.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ranbaxy Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay |
Bioorg Med Chem Lett 23: 1482-5 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.043
BindingDB Entry DOI: 10.7270/Q2668FKK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50435060
(CHEMBL2391319)Show SMILES CC1(CC(CCc2ccccc2)=NO1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O |r,c:12| Show InChI InChI=1S/C29H27Cl2N3O5/c1-29(17-21(34-39-29)15-10-18-6-3-2-4-7-18)28(38)33-24(27(36)37)16-19-11-13-20(14-12-19)32-26(35)25-22(30)8-5-9-23(25)31/h2-9,11-14,24H,10,15-17H2,1H3,(H,32,35)(H,33,38)(H,36,37)/t24-,29?/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 | 2.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ranbaxy Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay |
Bioorg Med Chem Lett 23: 1482-5 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.043
BindingDB Entry DOI: 10.7270/Q2668FKK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50435059
(CHEMBL2391320)Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(C)CC(=NO2)c2ccccc2)C(O)=O)cc1 |r,c:23| Show InChI InChI=1S/C28H28N2O6/c1-28(17-22(30-36-28)19-8-5-4-6-9-19)27(33)29-21(26(31)32)16-18-12-14-20(15-13-18)25-23(34-2)10-7-11-24(25)35-3/h4-15,21H,16-17H2,1-3H3,(H,29,33)(H,31,32)/t21-,28?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ranbaxy Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay |
Bioorg Med Chem Lett 23: 1482-5 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.043
BindingDB Entry DOI: 10.7270/Q2668FKK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50435065
(CHEMBL2391314)Show SMILES CC1(CC(=NO1)c1cccnc1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O |r,c:3| Show InChI InChI=1S/C26H22Cl2N4O5/c1-26(13-21(32-37-26)16-4-3-11-29-14-16)25(36)31-20(24(34)35)12-15-7-9-17(10-8-15)30-23(33)22-18(27)5-2-6-19(22)28/h2-11,14,20H,12-13H2,1H3,(H,30,33)(H,31,36)(H,34,35)/t20-,26?/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 | 2.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ranbaxy Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay |
Bioorg Med Chem Lett 23: 1482-5 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.043
BindingDB Entry DOI: 10.7270/Q2668FKK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50435072
(CHEMBL2391497)Show SMILES COc1cccc(OC)c1C1=NOC(C)(C1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O |r,t:11| Show InChI InChI=1S/C29H27Cl2N3O7/c1-29(15-21(34-41-29)25-22(39-2)8-5-9-23(25)40-3)28(38)33-20(27(36)37)14-16-10-12-17(13-11-16)32-26(35)24-18(30)6-4-7-19(24)31/h4-13,20H,14-15H2,1-3H3,(H,32,35)(H,33,38)(H,36,37)/t20-,29?/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 | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ranbaxy Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay |
Bioorg Med Chem Lett 23: 1482-5 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.043
BindingDB Entry DOI: 10.7270/Q2668FKK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50435071
(CHEMBL2391498)Show SMILES CC1(CC(=NO1)c1c(Cl)cccc1Cl)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O |r,c:3| Show InChI InChI=1S/C27H21Cl4N3O5/c1-27(13-21(34-39-27)22-16(28)4-2-5-17(22)29)26(38)33-20(25(36)37)12-14-8-10-15(11-9-14)32-24(35)23-18(30)6-3-7-19(23)31/h2-11,20H,12-13H2,1H3,(H,32,35)(H,33,38)(H,36,37)/t20-,27?/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 | 4.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ranbaxy Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay |
Bioorg Med Chem Lett 23: 1482-5 (2013)
Article DOI: 10.1016/j.bmcl.2012.12.043
BindingDB Entry DOI: 10.7270/Q2668FKK |
More data for this
Ligand-Target Pair | |
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