Found 94 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)) | BDBM50117037
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES CNC(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H30Cl2N4O5/c1-29-25(37)30-14-13-26(11-2-3-12-26)24(36)32-20(23(34)35)15-16-7-9-17(10-8-16)31-22(33)21-18(27)5-4-6-19(21)28/h4-10,20H,2-3,11-15H2,1H3,(H,31,33)(H,32,36)(H,34,35)(H2,29,30,37)/t20-/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 | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117004
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES CS(=O)(=O)CCCCC1(CCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H30Cl2N2O6S/c1-37(35,36)15-3-2-12-26(13-5-14-26)25(34)30-21(24(32)33)16-17-8-10-18(11-9-17)29-23(31)22-19(27)6-4-7-20(22)28/h4,6-11,21H,2-3,5,12-16H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t21-/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 | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117041
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES CNC(=S)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H30Cl2N4O4S/c1-29-25(37)30-14-13-26(11-2-3-12-26)24(36)32-20(23(34)35)15-16-7-9-17(10-8-16)31-22(33)21-18(27)5-4-6-19(21)28/h4-10,20H,2-3,11-15H2,1H3,(H,31,33)(H,32,36)(H,34,35)(H2,29,30,37)/t20-/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 | 0.140 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117036
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES CS(=O)(=O)CCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C27H32Cl2N2O6S/c1-38(36,37)16-5-4-15-27(13-2-3-14-27)26(35)31-22(25(33)34)17-18-9-11-19(12-10-18)30-24(32)23-20(28)7-6-8-21(23)29/h6-12,22H,2-5,13-17H2,1H3,(H,30,32)(H,31,35)(H,33,34)/t22-/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 | 0.150 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117016
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES CS(=O)CCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C25H28Cl2N2O5S/c1-35(34)14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-,35?/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 | 0.210 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117026
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES COCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C25H28Cl2N2O5/c1-34-14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-/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 | 0.260 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50116998
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES CSCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C25H28Cl2N2O4S/c1-34-14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-/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 | 0.290 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117011
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES COCCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C27H32Cl2N2O5/c1-36-16-5-4-15-27(13-2-3-14-27)26(35)31-22(25(33)34)17-18-9-11-19(12-10-18)30-24(32)23-20(28)7-6-8-21(23)29/h6-12,22H,2-5,13-17H2,1H3,(H,30,32)(H,31,35)(H,33,34)/t22-/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 | 0.320 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117028
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES CS(=O)(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C25H29Cl2N3O6S/c1-37(35,36)28-14-13-25(11-2-3-12-25)24(34)30-20(23(32)33)15-16-7-9-17(10-8-16)29-22(31)21-18(26)5-4-6-19(21)27/h4-10,20,28H,2-3,11-15H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t20-/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 | 0.330 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117006
((S)-2-{[1-(2-Acetylamino-ethyl)-cyclopentanecarbon...)Show SMILES CC(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H29Cl2N3O5/c1-16(32)29-14-13-26(11-2-3-12-26)25(36)31-21(24(34)35)15-17-7-9-18(10-8-17)30-23(33)22-19(27)5-4-6-20(22)28/h4-10,21H,2-3,11-15H2,1H3,(H,29,32)(H,30,33)(H,31,36)(H,34,35)/t21-/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 | 0.370 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117031
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES Cn1nnnc1-c1cccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)c1 Show InChI InChI=1S/C31H30Cl2N6O4/c1-39-27(36-37-38-39)21-7-4-6-20(16-21)18-31(14-2-3-15-31)30(43)35-25(29(41)42)17-19-10-12-22(13-11-19)34-28(40)26-23(32)8-5-9-24(26)33/h4-13,16,25H,2-3,14-15,17-18H2,1H3,(H,34,40)(H,35,43)(H,41,42)/t25-/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 | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117000
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES Cn1nnnc1-c1ccc(CC2(CCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C30H28Cl2N6O4/c1-38-26(35-36-37-38)20-10-6-19(7-11-20)17-30(14-3-15-30)29(42)34-24(28(40)41)16-18-8-12-21(13-9-18)33-27(39)25-22(31)4-2-5-23(25)32/h2,4-13,24H,3,14-17H2,1H3,(H,33,39)(H,34,42)(H,40,41)/t24-/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 |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117007
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES NC(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C25H28Cl2N4O5/c26-17-4-3-5-18(27)20(17)21(32)30-16-8-6-15(7-9-16)14-19(22(33)34)31-23(35)25(10-1-2-11-25)12-13-29-24(28)36/h3-9,19H,1-2,10-14H2,(H,30,32)(H,31,35)(H,33,34)(H3,28,29,36)/t19-/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 | 0.460 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117034
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES Cn1nnnc1-c1ccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C31H30Cl2N6O4/c1-39-27(36-37-38-39)21-11-7-20(8-12-21)18-31(15-2-3-16-31)30(43)35-25(29(41)42)17-19-9-13-22(14-10-19)34-28(40)26-23(32)5-4-6-24(26)33/h4-14,25H,2-3,15-18H2,1H3,(H,34,40)(H,35,43)(H,41,42)/t25-/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 | 0.470 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117017
((S)-2-{[1-(4-Cyano-benzyl)-cyclopentanecarbonyl]-a...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(Cc2ccc(cc2)C#N)CCCC1 Show InChI InChI=1S/C30H27Cl2N3O4/c31-23-4-3-5-24(32)26(23)27(36)34-22-12-10-19(11-13-22)16-25(28(37)38)35-29(39)30(14-1-2-15-30)17-20-6-8-21(18-33)9-7-20/h3-13,25H,1-2,14-17H2,(H,34,36)(H,35,39)(H,37,38)/t25-/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 | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117042
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES OCCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H30Cl2N2O5/c27-19-6-5-7-20(28)22(19)23(32)29-18-10-8-17(9-11-18)16-21(24(33)34)30-25(35)26(12-1-2-13-26)14-3-4-15-31/h5-11,21,31H,1-4,12-16H2,(H,29,32)(H,30,35)(H,33,34)/t21-/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 | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117015
((S)-2-{[1-(4-Cyano-butyl)-cyclopentanecarbonyl]-am...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCCCC#N)CCCC1 Show InChI InChI=1S/C27H29Cl2N3O4/c28-20-7-6-8-21(29)23(20)24(33)31-19-11-9-18(10-12-19)17-22(25(34)35)32-26(36)27(14-3-4-15-27)13-2-1-5-16-30/h6-12,22H,1-5,13-15,17H2,(H,31,33)(H,32,36)(H,34,35)/t22-/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 | 0.520 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117023
((S)-2-{[1-(2-Azido-ethyl)-cyclopentanecarbonyl]-am...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCN=[N+]=[N-])CCCC1 Show InChI InChI=1S/C24H25Cl2N5O4/c25-17-4-3-5-18(26)20(17)21(32)29-16-8-6-15(7-9-16)14-19(22(33)34)30-23(35)24(10-1-2-11-24)12-13-28-31-27/h3-9,19H,1-2,10-14H2,(H,29,32)(H,30,35)(H,33,34)/t19-/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 | 0.530 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117022
((S)-2-[(1-But-3-enyl-cyclopentanecarbonyl)-amino]-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCC=C)CCCC1 Show InChI InChI=1S/C26H28Cl2N2O4/c1-2-3-13-26(14-4-5-15-26)25(34)30-21(24(32)33)16-17-9-11-18(12-10-17)29-23(31)22-19(27)7-6-8-20(22)28/h2,6-12,21H,1,3-5,13-16H2,(H,29,31)(H,30,34)(H,32,33)/t21-/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 | 0.550 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117038
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES COc1ccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C30H30Cl2N2O5/c1-39-22-13-9-20(10-14-22)18-30(15-2-3-16-30)29(38)34-25(28(36)37)17-19-7-11-21(12-8-19)33-27(35)26-23(31)5-4-6-24(26)32/h4-14,25H,2-3,15-18H2,1H3,(H,33,35)(H,34,38)(H,36,37)/t25-/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 | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117005
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES COCCC1(CCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C24H26Cl2N2O5/c1-33-13-12-24(10-3-11-24)23(32)28-19(22(30)31)14-15-6-8-16(9-7-15)27-21(29)20-17(25)4-2-5-18(20)26/h2,4-9,19H,3,10-14H2,1H3,(H,27,29)(H,28,32)(H,30,31)/t19-/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 | 0.610 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117029
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCNC(=O)C(F)(F)F)CCCC1 Show InChI InChI=1S/C26H26Cl2F3N3O5/c27-17-4-3-5-18(28)20(17)21(35)33-16-8-6-15(7-9-16)14-19(22(36)37)34-23(38)25(10-1-2-11-25)12-13-32-24(39)26(29,30)31/h3-9,19H,1-2,10-14H2,(H,32,39)(H,33,35)(H,34,38)(H,36,37)/t19-/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 | 0.640 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117008
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES COc1ccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1OC Show InChI InChI=1S/C31H32Cl2N2O6/c1-40-25-13-10-20(17-26(25)41-2)18-31(14-3-4-15-31)30(39)35-24(29(37)38)16-19-8-11-21(12-9-19)34-28(36)27-22(32)6-5-7-23(27)33/h5-13,17,24H,3-4,14-16,18H2,1-2H3,(H,34,36)(H,35,39)(H,37,38)/t24-/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 | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117024
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES CS(=O)(=O)CCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C25H28Cl2N2O6S/c1-36(34,35)14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-/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 | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117033
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-[(1...)Show SMILES COCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C24H26Cl2N2O5/c1-33-14-24(11-2-3-12-24)23(32)28-19(22(30)31)13-15-7-9-16(10-8-15)27-21(29)20-17(25)5-4-6-18(20)26/h4-10,19H,2-3,11-14H2,1H3,(H,27,29)(H,28,32)(H,30,31)/t19-/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 | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117027
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES CSCCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C27H32Cl2N2O4S/c1-36-16-5-4-15-27(13-2-3-14-27)26(35)31-22(25(33)34)17-18-9-11-19(12-10-18)30-24(32)23-20(28)7-6-8-21(23)29/h6-12,22H,2-5,13-17H2,1H3,(H,30,32)(H,31,35)(H,33,34)/t22-/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 | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117013
((S)-2-[(1-Butyl-cyclopentanecarbonyl)-amino]-3-[4-...)Show SMILES CCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H30Cl2N2O4/c1-2-3-13-26(14-4-5-15-26)25(34)30-21(24(32)33)16-17-9-11-18(12-10-17)29-23(31)22-19(27)7-6-8-20(22)28/h6-12,21H,2-5,13-16H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t21-/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 | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117001
((S)-2-[(1-Cyanomethyl-cyclopentanecarbonyl)-amino]...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CC#N)CCCC1 Show InChI InChI=1S/C24H23Cl2N3O4/c25-17-4-3-5-18(26)20(17)21(30)28-16-8-6-15(7-9-16)14-19(22(31)32)29-23(33)24(12-13-27)10-1-2-11-24/h3-9,19H,1-2,10-12,14H2,(H,28,30)(H,29,33)(H,31,32)/t19-/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 | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117040
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES COc1cccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)c1 Show InChI InChI=1S/C30H30Cl2N2O5/c1-39-22-7-4-6-20(16-22)18-30(14-2-3-15-30)29(38)34-25(28(36)37)17-19-10-12-21(13-11-19)33-27(35)26-23(31)8-5-9-24(26)32/h4-13,16,25H,2-3,14-15,17-18H2,1H3,(H,33,35)(H,34,38)(H,36,37)/t25-/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 | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50116997
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES CNC(=O)N(C)CCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C27H32Cl2N4O5/c1-30-26(38)33(2)15-14-27(12-3-4-13-27)25(37)32-21(24(35)36)16-17-8-10-18(11-9-17)31-23(34)22-19(28)6-5-7-20(22)29/h5-11,21H,3-4,12-16H2,1-2H3,(H,30,38)(H,31,34)(H,32,37)(H,35,36)/t21-/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 | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117035
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES CC(C)(C)C(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C29H35Cl2N3O5/c1-28(2,3)26(38)32-16-15-29(13-4-5-14-29)27(39)34-22(25(36)37)17-18-9-11-19(12-10-18)33-24(35)23-20(30)7-6-8-21(23)31/h6-12,22H,4-5,13-17H2,1-3H3,(H,32,38)(H,33,35)(H,34,39)(H,36,37)/t22-/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 | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117019
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES Cn1nnnc1-c1ccc(CC2(CCCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C32H32Cl2N6O4/c1-40-28(37-38-39-40)22-12-8-21(9-13-22)19-32(16-3-2-4-17-32)31(44)36-26(30(42)43)18-20-10-14-23(15-11-20)35-29(41)27-24(33)6-5-7-25(27)34/h5-15,26H,2-4,16-19H2,1H3,(H,35,41)(H,36,44)(H,42,43)/t26-/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 | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117030
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(Cc2nnn[nH]2)CCCC1 Show InChI InChI=1S/C24H24Cl2N6O4/c25-16-4-3-5-17(26)20(16)21(33)27-15-8-6-14(7-9-15)12-18(22(34)35)28-23(36)24(10-1-2-11-24)13-19-29-31-32-30-19/h3-9,18H,1-2,10-13H2,(H,27,33)(H,28,36)(H,34,35)(H,29,30,31,32)/t18-/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 | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117010
((S)-2-{[1-(2-Chloro-benzyl)-cyclopentanecarbonyl]-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(Cc2ccccc2Cl)CCCC1 Show InChI InChI=1S/C29H27Cl3N2O4/c30-21-7-2-1-6-19(21)17-29(14-3-4-15-29)28(38)34-24(27(36)37)16-18-10-12-20(13-11-18)33-26(35)25-22(31)8-5-9-23(25)32/h1-2,5-13,24H,3-4,14-17H2,(H,33,35)(H,34,38)(H,36,37)/t24-/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 | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117002
((S)-2-{[1-(4-Azido-butyl)-cyclopentanecarbonyl]-am...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCCCN=[N+]=[N-])CCCC1 Show InChI InChI=1S/C26H29Cl2N5O4/c27-19-6-5-7-20(28)22(19)23(34)31-18-10-8-17(9-11-18)16-21(24(35)36)32-25(37)26(12-1-2-13-26)14-3-4-15-30-33-29/h5-11,21H,1-4,12-16H2,(H,31,34)(H,32,37)(H,35,36)/t21-/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 | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50114569
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-[(1...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCCC1)c1ccccc1 Show InChI InChI=1S/C28H26Cl2N2O4/c29-21-9-6-10-22(30)24(21)25(33)31-20-13-11-18(12-14-20)17-23(26(34)35)32-27(36)28(15-4-5-16-28)19-7-2-1-3-8-19/h1-3,6-14,23H,4-5,15-17H2,(H,31,33)(H,32,36)(H,34,35)/t23-/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 | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117039
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES CS(=O)(=O)CCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H30Cl2N2O6S/c1-37(35,36)15-5-14-26(12-2-3-13-26)25(34)30-21(24(32)33)16-17-8-10-18(11-9-17)29-23(31)22-19(27)6-4-7-20(22)28/h4,6-11,21H,2-3,5,12-16H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t21-/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 | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117009
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCN2CCOCC2)CCCC1 Show InChI InChI=1S/C28H33Cl2N3O5/c29-21-4-3-5-22(30)24(21)25(34)31-20-8-6-19(7-9-20)18-23(26(35)36)32-27(37)28(10-1-2-11-28)12-13-33-14-16-38-17-15-33/h3-9,23H,1-2,10-18H2,(H,31,34)(H,32,37)(H,35,36)/t23-/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 | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117012
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES COc1ccc(CC2(CCCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C31H32Cl2N2O5/c1-40-23-14-10-21(11-15-23)19-31(16-3-2-4-17-31)30(39)35-26(29(37)38)18-20-8-12-22(13-9-20)34-28(36)27-24(32)6-5-7-25(27)33/h5-15,26H,2-4,16-19H2,1H3,(H,34,36)(H,35,39)(H,37,38)/t26-/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 | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117003
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES CN(C)CCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H31Cl2N3O4/c1-31(2)15-14-26(12-3-4-13-26)25(35)30-21(24(33)34)16-17-8-10-18(11-9-17)29-23(32)22-19(27)6-5-7-20(22)28/h5-11,21H,3-4,12-16H2,1-2H3,(H,29,32)(H,30,35)(H,33,34)/t21-/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 | 3.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117032
((S)-2-{[1-(4-Acetylamino-butyl)-cyclopentanecarbon...)Show SMILES CC(=O)NCCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C28H33Cl2N3O5/c1-18(34)31-16-5-4-15-28(13-2-3-14-28)27(38)33-23(26(36)37)17-19-9-11-20(12-10-19)32-25(35)24-21(29)7-6-8-22(24)30/h6-12,23H,2-5,13-17H2,1H3,(H,31,34)(H,32,35)(H,33,38)(H,36,37)/t23-/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 | 3.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117014
((S)-2-{[1-(2-Amino-ethyl)-cyclopentanecarbonyl]-am...)Show SMILES NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C24H27Cl2N3O4/c25-17-4-3-5-18(26)20(17)21(30)28-16-8-6-15(7-9-16)14-19(22(31)32)29-23(33)24(12-13-27)10-1-2-11-24/h3-9,19H,1-2,10-14,27H2,(H,28,30)(H,29,33)(H,31,32)/t19-/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 | 5.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117025
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCNC(=O)Nc2ccccc2)CCCC1 Show InChI InChI=1S/C31H32Cl2N4O5/c32-23-9-6-10-24(33)26(23)27(38)35-22-13-11-20(12-14-22)19-25(28(39)40)37-29(41)31(15-4-5-16-31)17-18-34-30(42)36-21-7-2-1-3-8-21/h1-3,6-14,25H,4-5,15-19H2,(H,35,38)(H,37,41)(H,39,40)(H2,34,36,42)/t25-/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 | 5.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117004
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES CS(=O)(=O)CCCCC1(CCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H30Cl2N2O6S/c1-37(35,36)15-3-2-12-26(13-5-14-26)25(34)30-21(24(32)33)16-17-8-10-18(11-9-17)29-23(31)22-19(27)6-4-7-20(22)28/h4,6-11,21H,2-3,5,12-16H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t21-/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 | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1) |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50116999
((S)-2-[(1-Benzyl-cyclopentanecarbonyl)-amino]-3-[4...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(Cc2ccccc2)CCCC1 Show InChI InChI=1S/C29H28Cl2N2O4/c30-22-9-6-10-23(31)25(22)26(34)32-21-13-11-19(12-14-21)17-24(27(35)36)33-28(37)29(15-4-5-16-29)18-20-7-2-1-3-8-20/h1-3,6-14,24H,4-5,15-18H2,(H,32,34)(H,33,37)(H,35,36)/t24-/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 | 6.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117018
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES CC(=O)CCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C27H30Cl2N2O5/c1-17(32)6-5-15-27(13-2-3-14-27)26(36)31-22(25(34)35)16-18-9-11-19(12-10-18)30-24(33)23-20(28)7-4-8-21(23)29/h4,7-12,22H,2-3,5-6,13-16H2,1H3,(H,30,33)(H,31,36)(H,34,35)/t22-/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 | 7.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117006
((S)-2-{[1-(2-Acetylamino-ethyl)-cyclopentanecarbon...)Show SMILES CC(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H29Cl2N3O5/c1-16(32)29-14-13-26(11-2-3-12-26)25(36)31-21(24(34)35)15-17-7-9-18(10-8-17)30-23(33)22-19(27)5-4-6-20(22)28/h4-10,21H,2-3,11-15H2,1H3,(H,29,32)(H,30,33)(H,31,36)(H,34,35)/t21-/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 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117036
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES CS(=O)(=O)CCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C27H32Cl2N2O6S/c1-38(36,37)16-5-4-15-27(13-2-3-14-27)26(35)31-22(25(33)34)17-18-9-11-19(12-10-18)30-24(32)23-20(28)7-6-8-21(23)29/h6-12,22H,2-5,13-17H2,1H3,(H,30,32)(H,31,35)(H,33,34)/t22-/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 | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1) |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117037
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES CNC(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H30Cl2N4O5/c1-29-25(37)30-14-13-26(11-2-3-12-26)24(36)32-20(23(34)35)15-16-7-9-17(10-8-16)31-22(33)21-18(27)5-4-6-19(21)28/h4-10,20H,2-3,11-15H2,1H3,(H,31,33)(H,32,36)(H,34,35)(H2,29,30,37)/t20-/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 | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117026
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES COCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C25H28Cl2N2O5/c1-34-14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-/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 | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117021
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCNC(=O)c2cccc(c2)C(F)(F)F)CCCC1 Show InChI InChI=1S/C32H30Cl2F3N3O5/c33-23-7-4-8-24(34)26(23)28(42)39-22-11-9-19(10-12-22)17-25(29(43)44)40-30(45)31(13-1-2-14-31)15-16-38-27(41)20-5-3-6-21(18-20)32(35,36)37/h3-12,18,25H,1-2,13-17H2,(H,38,41)(H,39,42)(H,40,45)(H,43,44)/t25-/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 | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117005
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES COCCC1(CCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C24H26Cl2N2O5/c1-33-13-12-24(10-3-11-24)23(32)28-19(22(30)31)14-15-6-8-16(9-7-15)27-21(29)20-17(25)4-2-5-18(20)26/h2,4-9,19H,3,10-14H2,1H3,(H,27,29)(H,28,32)(H,30,31)/t19-/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 | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117034
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES Cn1nnnc1-c1ccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C31H30Cl2N6O4/c1-39-27(36-37-38-39)21-11-7-20(8-12-21)18-31(15-2-3-16-31)30(43)35-25(29(41)42)17-19-9-13-22(14-10-19)34-28(40)26-23(32)5-4-6-24(26)33/h4-14,25H,2-3,15-18H2,1H3,(H,34,40)(H,35,43)(H,41,42)/t25-/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 | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50116997
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES CNC(=O)N(C)CCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C27H32Cl2N4O5/c1-30-26(38)33(2)15-14-27(12-3-4-13-27)25(37)32-21(24(35)36)16-17-8-10-18(11-9-17)31-23(34)22-19(28)6-5-7-20(22)29/h5-11,21H,3-4,12-16H2,1-2H3,(H,30,38)(H,31,34)(H,32,37)(H,35,36)/t21-/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 | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117041
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES CNC(=S)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H30Cl2N4O4S/c1-29-25(37)30-14-13-26(11-2-3-12-26)24(36)32-20(23(34)35)15-16-7-9-17(10-8-16)31-22(33)21-18(27)5-4-6-19(21)28/h4-10,20H,2-3,11-15H2,1H3,(H,31,33)(H,32,36)(H,34,35)(H2,29,30,37)/t20-/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 | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117016
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES CS(=O)CCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C25H28Cl2N2O5S/c1-35(34)14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-,35?/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 | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1) |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117028
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES CS(=O)(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C25H29Cl2N3O6S/c1-37(35,36)28-14-13-25(11-2-3-12-25)24(34)30-20(23(32)33)15-16-7-9-17(10-8-16)29-22(31)21-18(26)5-4-6-19(21)27/h4-10,20,28H,2-3,11-15H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t20-/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 | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117000
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES Cn1nnnc1-c1ccc(CC2(CCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C30H28Cl2N6O4/c1-38-26(35-36-37-38)20-10-6-19(7-11-20)17-30(14-3-15-30)29(42)34-24(28(40)41)16-18-8-12-21(13-9-18)33-27(39)25-22(31)4-2-5-23(25)32/h2,4-13,24H,3,14-17H2,1H3,(H,33,39)(H,34,42)(H,40,41)/t24-/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 | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117042
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES OCCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H30Cl2N2O5/c27-19-6-5-7-20(28)22(19)23(32)29-18-10-8-17(9-11-18)16-21(24(33)34)30-25(35)26(12-1-2-13-26)14-3-4-15-31/h5-11,21,31H,1-4,12-16H2,(H,29,32)(H,30,35)(H,33,34)/t21-/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 | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117035
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES CC(C)(C)C(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C29H35Cl2N3O5/c1-28(2,3)26(38)32-16-15-29(13-4-5-14-29)27(39)34-22(25(36)37)17-18-9-11-19(12-10-18)33-24(35)23-20(30)7-6-8-21(23)31/h6-12,22H,4-5,13-17H2,1-3H3,(H,32,38)(H,33,35)(H,34,39)(H,36,37)/t22-/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 | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117011
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES COCCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C27H32Cl2N2O5/c1-36-16-5-4-15-27(13-2-3-14-27)26(35)31-22(25(33)34)17-18-9-11-19(12-10-18)30-24(32)23-20(28)7-6-8-21(23)29/h6-12,22H,2-5,13-17H2,1H3,(H,30,32)(H,31,35)(H,33,34)/t22-/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 | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117007
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES NC(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C25H28Cl2N4O5/c26-17-4-3-5-18(27)20(17)21(32)30-16-8-6-15(7-9-16)14-19(22(33)34)31-23(35)25(10-1-2-11-25)12-13-29-24(28)36/h3-9,19H,1-2,10-14H2,(H,30,32)(H,31,35)(H,33,34)(H3,28,29,36)/t19-/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 | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117038
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES COc1ccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C30H30Cl2N2O5/c1-39-22-13-9-20(10-14-22)18-30(15-2-3-16-30)29(38)34-25(28(36)37)17-19-7-11-21(12-8-19)33-27(35)26-23(31)5-4-6-24(26)32/h4-14,25H,2-3,15-18H2,1H3,(H,33,35)(H,34,38)(H,36,37)/t25-/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 | 37 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117017
((S)-2-{[1-(4-Cyano-benzyl)-cyclopentanecarbonyl]-a...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(Cc2ccc(cc2)C#N)CCCC1 Show InChI InChI=1S/C30H27Cl2N3O4/c31-23-4-3-5-24(32)26(23)27(36)34-22-12-10-19(11-13-22)16-25(28(37)38)35-29(39)30(14-1-2-15-30)17-20-6-8-21(18-33)9-7-20/h3-13,25H,1-2,14-17H2,(H,34,36)(H,35,39)(H,37,38)/t25-/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 | 38 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117015
((S)-2-{[1-(4-Cyano-butyl)-cyclopentanecarbonyl]-am...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCCCC#N)CCCC1 Show InChI InChI=1S/C27H29Cl2N3O4/c28-20-7-6-8-21(29)23(20)24(33)31-19-11-9-18(10-12-19)17-22(25(34)35)32-26(36)27(14-3-4-15-27)13-2-1-5-16-30/h6-12,22H,1-5,13-15,17H2,(H,31,33)(H,32,36)(H,34,35)/t22-/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 | 39 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117020
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES COc1ccc(cc1)C(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C32H33Cl2N3O6/c1-43-23-13-9-21(10-14-23)28(38)35-18-17-32(15-2-3-16-32)31(42)37-26(30(40)41)19-20-7-11-22(12-8-20)36-29(39)27-24(33)5-4-6-25(27)34/h4-14,26H,2-3,15-19H2,1H3,(H,35,38)(H,36,39)(H,37,42)(H,40,41)/t26-/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 | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117023
((S)-2-{[1-(2-Azido-ethyl)-cyclopentanecarbonyl]-am...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCN=[N+]=[N-])CCCC1 Show InChI InChI=1S/C24H25Cl2N5O4/c25-17-4-3-5-18(26)20(17)21(32)29-16-8-6-15(7-9-16)14-19(22(33)34)30-23(35)24(10-1-2-11-24)12-13-28-31-27/h3-9,19H,1-2,10-14H2,(H,29,32)(H,30,35)(H,33,34)/t19-/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 | 47 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117029
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCNC(=O)C(F)(F)F)CCCC1 Show InChI InChI=1S/C26H26Cl2F3N3O5/c27-17-4-3-5-18(28)20(17)21(35)33-16-8-6-15(7-9-16)14-19(22(36)37)34-23(38)25(10-1-2-11-25)12-13-32-24(39)26(29,30)31/h3-9,19H,1-2,10-14H2,(H,32,39)(H,33,35)(H,34,38)(H,36,37)/t19-/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 | 47 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117019
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES Cn1nnnc1-c1ccc(CC2(CCCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C32H32Cl2N6O4/c1-40-28(37-38-39-40)22-12-8-21(9-13-22)19-32(16-3-2-4-17-32)31(44)36-26(30(42)43)18-20-10-14-23(15-11-20)35-29(41)27-24(33)6-5-7-25(27)34/h5-15,26H,2-4,16-19H2,1H3,(H,35,41)(H,36,44)(H,42,43)/t26-/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 | 61 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50116998
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES CSCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C25H28Cl2N2O4S/c1-34-14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-/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 | 62 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1) |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117022
((S)-2-[(1-But-3-enyl-cyclopentanecarbonyl)-amino]-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCC=C)CCCC1 Show InChI InChI=1S/C26H28Cl2N2O4/c1-2-3-13-26(14-4-5-15-26)25(34)30-21(24(32)33)16-17-9-11-18(12-10-17)29-23(31)22-19(27)7-6-8-20(22)28/h2,6-12,21H,1,3-5,13-16H2,(H,29,31)(H,30,34)(H,32,33)/t21-/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 | 64 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117024
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES CS(=O)(=O)CCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C25H28Cl2N2O6S/c1-36(34,35)14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-/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 | 75 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1) |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117003
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES CN(C)CCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H31Cl2N3O4/c1-31(2)15-14-26(12-3-4-13-26)25(35)30-21(24(33)34)16-17-8-10-18(11-9-17)29-23(32)22-19(27)6-5-7-20(22)28/h5-11,21H,3-4,12-16H2,1-2H3,(H,29,32)(H,30,35)(H,33,34)/t21-/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 | 89 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117027
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES CSCCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C27H32Cl2N2O4S/c1-36-16-5-4-15-27(13-2-3-14-27)26(35)31-22(25(33)34)17-18-9-11-19(12-10-18)30-24(32)23-20(28)7-6-8-21(23)29/h6-12,22H,2-5,13-17H2,1H3,(H,30,32)(H,31,35)(H,33,34)/t22-/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 | 94 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1) |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117008
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES COc1ccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1OC Show InChI InChI=1S/C31H32Cl2N2O6/c1-40-25-13-10-20(17-26(25)41-2)18-31(14-3-4-15-31)30(39)35-24(29(37)38)16-19-8-11-21(12-9-19)34-28(36)27-22(32)6-5-7-23(27)33/h5-13,17,24H,3-4,14-16,18H2,1-2H3,(H,34,36)(H,35,39)(H,37,38)/t24-/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 | 95 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117001
((S)-2-[(1-Cyanomethyl-cyclopentanecarbonyl)-amino]...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CC#N)CCCC1 Show InChI InChI=1S/C24H23Cl2N3O4/c25-17-4-3-5-18(26)20(17)21(30)28-16-8-6-15(7-9-16)14-19(22(31)32)29-23(33)24(12-13-27)10-1-2-11-24/h3-9,19H,1-2,10-12,14H2,(H,28,30)(H,29,33)(H,31,32)/t19-/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 | 96 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50114569
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-[(1...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCCC1)c1ccccc1 Show InChI InChI=1S/C28H26Cl2N2O4/c29-21-9-6-10-22(30)24(21)25(33)31-20-13-11-18(12-14-20)17-23(26(34)35)32-27(36)28(15-4-5-16-28)19-7-2-1-3-8-19/h1-3,6-14,23H,4-5,15-17H2,(H,31,33)(H,32,36)(H,34,35)/t23-/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 | 99 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117031
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES Cn1nnnc1-c1cccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)c1 Show InChI InChI=1S/C31H30Cl2N6O4/c1-39-27(36-37-38-39)21-7-4-6-20(16-21)18-31(14-2-3-15-31)30(43)35-25(29(41)42)17-19-10-12-22(13-11-19)34-28(40)26-23(32)8-5-9-24(26)33/h4-13,16,25H,2-3,14-15,17-18H2,1H3,(H,34,40)(H,35,43)(H,41,42)/t25-/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 | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117030
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(Cc2nnn[nH]2)CCCC1 Show InChI InChI=1S/C24H24Cl2N6O4/c25-16-4-3-5-17(26)20(16)21(33)27-15-8-6-14(7-9-15)12-18(22(34)35)28-23(36)24(10-1-2-11-24)13-19-29-31-32-30-19/h3-9,18H,1-2,10-13H2,(H,27,33)(H,28,36)(H,34,35)(H,29,30,31,32)/t18-/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 | 104 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117032
((S)-2-{[1-(4-Acetylamino-butyl)-cyclopentanecarbon...)Show SMILES CC(=O)NCCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C28H33Cl2N3O5/c1-18(34)31-16-5-4-15-28(13-2-3-14-28)27(38)33-23(26(36)37)17-19-9-11-20(12-10-19)32-25(35)24-21(29)7-6-8-22(24)30/h6-12,23H,2-5,13-17H2,1H3,(H,31,34)(H,32,35)(H,33,38)(H,36,37)/t23-/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 | 128 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117033
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-[(1...)Show SMILES COCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C24H26Cl2N2O5/c1-33-14-24(11-2-3-12-24)23(32)28-19(22(30)31)13-15-7-9-16(10-8-15)27-21(29)20-17(25)5-4-6-18(20)26/h4-10,19H,2-3,11-14H2,1H3,(H,27,29)(H,28,32)(H,30,31)/t19-/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 | 134 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117002
((S)-2-{[1-(4-Azido-butyl)-cyclopentanecarbonyl]-am...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCCCN=[N+]=[N-])CCCC1 Show InChI InChI=1S/C26H29Cl2N5O4/c27-19-6-5-7-20(28)22(19)23(34)31-18-10-8-17(9-11-18)16-21(24(35)36)32-25(37)26(12-1-2-13-26)14-3-4-15-30-33-29/h5-11,21H,1-4,12-16H2,(H,31,34)(H,32,37)(H,35,36)/t21-/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 | 142 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117013
((S)-2-[(1-Butyl-cyclopentanecarbonyl)-amino]-3-[4-...)Show SMILES CCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H30Cl2N2O4/c1-2-3-13-26(14-4-5-15-26)25(34)30-21(24(32)33)16-17-9-11-18(12-10-17)29-23(31)22-19(27)7-6-8-20(22)28/h6-12,21H,2-5,13-16H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t21-/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 | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117009
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCN2CCOCC2)CCCC1 Show InChI InChI=1S/C28H33Cl2N3O5/c29-21-4-3-5-22(30)24(21)25(34)31-20-8-6-19(7-9-20)18-23(26(35)36)32-27(37)28(10-1-2-11-28)12-13-33-14-16-38-17-15-33/h3-9,23H,1-2,10-18H2,(H,31,34)(H,32,37)(H,35,36)/t23-/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 | 151 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117040
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES COc1cccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)c1 Show InChI InChI=1S/C30H30Cl2N2O5/c1-39-22-7-4-6-20(16-22)18-30(14-2-3-15-30)29(38)34-25(28(36)37)17-19-10-12-21(13-11-19)33-27(35)26-23(31)8-5-9-24(26)32/h4-13,16,25H,2-3,14-15,17-18H2,1H3,(H,33,35)(H,34,38)(H,36,37)/t25-/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 | 170 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117014
((S)-2-{[1-(2-Amino-ethyl)-cyclopentanecarbonyl]-am...)Show SMILES NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C24H27Cl2N3O4/c25-17-4-3-5-18(26)20(17)21(30)28-16-8-6-15(7-9-16)14-19(22(31)32)29-23(33)24(12-13-27)10-1-2-11-24/h3-9,19H,1-2,10-14,27H2,(H,28,30)(H,29,33)(H,31,32)/t19-/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 | 227 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117012
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES COc1ccc(CC2(CCCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C31H32Cl2N2O5/c1-40-23-14-10-21(11-15-23)19-31(16-3-2-4-17-31)30(39)35-26(29(37)38)18-20-8-12-22(13-9-20)34-28(36)27-24(32)6-5-7-25(27)33/h5-15,26H,2-4,16-19H2,1H3,(H,34,36)(H,35,39)(H,37,38)/t26-/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 | 250 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50116999
((S)-2-[(1-Benzyl-cyclopentanecarbonyl)-amino]-3-[4...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(Cc2ccccc2)CCCC1 Show InChI InChI=1S/C29H28Cl2N2O4/c30-22-9-6-10-23(31)25(22)26(34)32-21-13-11-19(12-14-21)17-24(27(35)36)33-28(37)29(15-4-5-16-29)18-20-7-2-1-3-8-20/h1-3,6-14,24H,4-5,15-18H2,(H,32,34)(H,33,37)(H,35,36)/t24-/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 | 340 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117010
((S)-2-{[1-(2-Chloro-benzyl)-cyclopentanecarbonyl]-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(Cc2ccccc2Cl)CCCC1 Show InChI InChI=1S/C29H27Cl3N2O4/c30-21-7-2-1-6-19(21)17-29(14-3-4-15-29)28(38)34-24(27(36)37)16-18-10-12-20(13-11-18)33-26(35)25-22(31)8-5-9-23(25)32/h1-2,5-13,24H,3-4,14-17H2,(H,33,35)(H,34,38)(H,36,37)/t24-/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 | 350 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117018
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES CC(=O)CCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C27H30Cl2N2O5/c1-17(32)6-5-15-27(13-2-3-14-27)26(36)31-22(25(34)35)16-18-9-11-19(12-10-18)30-24(33)23-20(28)7-4-8-21(23)29/h4,7-12,22H,2-3,5-6,13-16H2,1H3,(H,30,33)(H,31,36)(H,34,35)/t22-/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 | 350 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117039
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...)Show SMILES CS(=O)(=O)CCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H30Cl2N2O6S/c1-37(35,36)15-5-14-26(12-2-3-13-26)25(34)30-21(24(32)33)16-17-8-10-18(11-9-17)29-23(31)22-19(27)6-4-7-20(22)28/h4,6-11,21H,2-3,5,12-16H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t21-/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 | 528 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1) |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117020
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES COc1ccc(cc1)C(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C32H33Cl2N3O6/c1-43-23-13-9-21(10-14-23)28(38)35-18-17-32(15-2-3-16-32)31(42)37-26(30(40)41)19-20-7-11-22(12-8-20)36-29(39)27-24(33)5-4-6-25(27)34/h4-14,26H,2-3,15-19H2,1H3,(H,35,38)(H,36,39)(H,37,42)(H,40,41)/t26-/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 | 635 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117025
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCNC(=O)Nc2ccccc2)CCCC1 Show InChI InChI=1S/C31H32Cl2N4O5/c32-23-9-6-10-24(33)26(23)27(38)35-22-13-11-20(12-14-22)19-25(28(39)40)37-29(41)31(15-4-5-16-31)17-18-34-30(42)36-21-7-2-1-3-8-21/h1-3,6-14,25H,4-5,15-19H2,(H,35,38)(H,37,41)(H,39,40)(H2,34,36,42)/t25-/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 | 914 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117021
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCNC(=O)c2cccc(c2)C(F)(F)F)CCCC1 Show InChI InChI=1S/C32H30Cl2F3N3O5/c33-23-7-4-8-24(34)26(23)28(42)39-22-11-9-19(10-12-22)17-25(29(43)44)40-30(45)31(13-1-2-14-31)15-16-38-27(41)20-5-3-6-21(18-20)32(35,36)37/h3-12,18,25H,1-2,13-17H2,(H,38,41)(H,39,42)(H,40,45)(H,43,44)/t25-/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 | 1.03E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos |
Bioorg Med Chem Lett 12: 2475-8 (2002)
BindingDB Entry DOI: 10.7270/Q2251HH8 |
More data for this
Ligand-Target Pair | |
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