Found 475 hits with Last Name = 'rowan' and Initial = 'k' 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
(Homo sapiens (Human)) | BDBM50089021
((8R,13R)-13-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrol...)Show SMILES CC(=O)N1CCC(C1C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1 Show InChI InChI=1S/C27H36N4O7S2/c1-16(32)31-13-8-19(17-4-6-18(33)7-5-17)22(31)24(35)29-20-14-39-40-15-21(25(36)37)30-26(38)27(9-2-3-10-27)11-12-28-23(20)34/h4-7,19-22,33H,2-3,8-15H2,1H3,(H,28,34)(H,29,35)(H,30,38)(H,36,37)/t19?,20-,21-,22?/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Compound was evaluated for VCAM-VLA-4 antagonistic activity using solid phase assay |
Bioorg Med Chem Lett 10: 1167-9 (2000)
BindingDB Entry DOI: 10.7270/Q2V1241K |
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)) | 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)) | 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)) | BDBM50117056
((S)-2-(2-Bromo-6-methyl-benzoylamino)-3-[4-(2,6-di...)Show SMILES Cc1cccc(Br)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C24H19BrCl2N2O4/c1-13-4-2-5-16(25)20(13)22(30)29-19(24(32)33)12-14-8-10-15(11-9-14)28-23(31)21-17(26)6-3-7-18(21)27/h2-11,19H,12H2,1H3,(H,28,31)(H,29,30)(H,32,33)/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 | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in ELISA. |
Bioorg Med Chem Lett 12: 2479-82 (2002)
BindingDB Entry DOI: 10.7270/Q2V989C5 |
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)) | BDBM50117050
((S)-2-(2-Bromo-5-methoxy-benzoylamino)-3-[4-(2,6-d...)Show SMILES COc1ccc(Br)c(c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C24H19BrCl2N2O5/c1-34-15-9-10-17(25)16(12-15)22(30)29-20(24(32)33)11-13-5-7-14(8-6-13)28-23(31)21-18(26)3-2-4-19(21)27/h2-10,12,20H,11H2,1H3,(H,28,31)(H,29,30)(H,32,33)/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 | 0.25 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in ELISA. |
Bioorg Med Chem Lett 12: 2479-82 (2002)
BindingDB Entry DOI: 10.7270/Q2V989C5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117073
((S)-2-(2-Chloro-4-methanesulfonyl-benzoylamino)-3-...)Show SMILES CS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)c(Cl)c1 Show InChI InChI=1S/C24H19Cl3N2O6S/c1-36(34,35)15-9-10-16(19(27)12-15)22(30)29-20(24(32)33)11-13-5-7-14(8-6-13)28-23(31)21-17(25)3-2-4-18(21)26/h2-10,12,20H,11H2,1H3,(H,28,31)(H,29,30)(H,32,33)/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 | 0.25 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in ELISA. |
Bioorg Med Chem Lett 12: 2479-82 (2002)
BindingDB Entry DOI: 10.7270/Q2V989C5 |
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)) | BDBM50117069
((S)-2-(2-Chloro-6-methyl-benzoylamino)-3-[4-(2,6-d...)Show SMILES Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C24H19Cl3N2O4/c1-13-4-2-5-16(25)20(13)22(30)29-19(24(32)33)12-14-8-10-15(11-9-14)28-23(31)21-17(26)6-3-7-18(21)27/h2-11,19H,12H2,1H3,(H,28,31)(H,29,30)(H,32,33)/t19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in ELISA. |
Bioorg Med Chem Lett 12: 2479-82 (2002)
BindingDB Entry DOI: 10.7270/Q2V989C5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117053
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-...)Show SMILES CCc1cccc(C)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H24Cl2N2O4/c1-3-17-7-4-6-15(2)22(17)24(31)30-21(26(33)34)14-16-10-12-18(13-11-16)29-25(32)23-19(27)8-5-9-20(23)28/h4-13,21H,3,14H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)/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 | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in ELISA. |
Bioorg Med Chem Lett 12: 2479-82 (2002)
BindingDB Entry DOI: 10.7270/Q2V989C5 |
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)) | BDBM50108227
((S)-2-[((R)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C28H25Cl2N3O5/c29-20-7-4-8-21(30)25(20)27(36)31-19-11-9-17(10-12-19)15-22(28(37)38)32-26(35)23-13-14-24(34)33(23)16-18-5-2-1-3-6-18/h1-12,22-23H,13-16H2,(H,31,36)(H,32,35)(H,37,38)/t22-,23+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.370 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Concentration required to inhibit the VCAM-Very late antigen4 (VLA4) interaction in Ramos cell-based assay |
Bioorg Med Chem Lett 12: 137-40 (2001)
BindingDB Entry DOI: 10.7270/Q2QN6825 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50095252
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C28H25Cl2N3O5/c29-20-7-4-8-21(30)25(20)27(36)31-19-11-9-17(10-12-19)15-22(28(37)38)32-26(35)23-13-14-24(34)33(23)16-18-5-2-1-3-6-18/h1-12,22-23H,13-16H2,(H,31,36)(H,32,35)(H,37,38)/t22-,23-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.370 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay |
Bioorg Med Chem Lett 11: 1-4 (2001)
BindingDB Entry DOI: 10.7270/Q2MS3V2H |
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)) | BDBM50087594
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C28H25Cl2N3O5/c29-20-7-4-8-21(30)25(20)27(36)31-19-11-9-17(10-12-19)15-22(28(37)38)32-26(35)23-13-14-24(34)33(23)16-18-5-2-1-3-6-18/h1-12,22-23H,13-16H2,(H,31,36)(H,32,35)(H,37,38)/t22-,23?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.370 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay |
Bioorg Med Chem Lett 10: 729-33 (2000)
BindingDB Entry DOI: 10.7270/Q2125TXJ |
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)) | BDBM50117048
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-...)Show SMILES CSc1ccccc1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C24H20Cl2N2O4S/c1-33-20-8-3-2-5-16(20)22(29)28-19(24(31)32)13-14-9-11-15(12-10-14)27-23(30)21-17(25)6-4-7-18(21)26/h2-12,19H,13H2,1H3,(H,27,30)(H,28,29)(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 | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in Ramos. |
Bioorg Med Chem Lett 12: 2479-82 (2002)
BindingDB Entry DOI: 10.7270/Q2V989C5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117066
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1c(F)cccc1C(F)(F)F Show InChI InChI=1S/C24H16Cl2F4N2O4/c25-15-4-2-5-16(26)20(15)22(34)31-13-9-7-12(8-10-13)11-18(23(35)36)32-21(33)19-14(24(28,29)30)3-1-6-17(19)27/h1-10,18H,11H2,(H,31,34)(H,32,33)(H,35,36)/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 | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in Ramos. |
Bioorg Med Chem Lett 12: 2479-82 (2002)
BindingDB Entry DOI: 10.7270/Q2V989C5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117065
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-...)Show SMILES CCCc1cccc(C)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C27H26Cl2N2O4/c1-3-6-18-8-4-7-16(2)23(18)25(32)31-22(27(34)35)15-17-11-13-19(14-12-17)30-26(33)24-20(28)9-5-10-21(24)29/h4-5,7-14,22H,3,6,15H2,1-2H3,(H,30,33)(H,31,32)(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 | 0.420 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in Ramos. |
Bioorg Med Chem Lett 12: 2479-82 (2002)
BindingDB Entry DOI: 10.7270/Q2V989C5 |
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)) | BDBM50117047
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-...)Show SMILES Cc1cccc(F)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C24H19Cl2FN2O4/c1-13-4-2-7-18(27)20(13)22(30)29-19(24(32)33)12-14-8-10-15(11-9-14)28-23(31)21-16(25)5-3-6-17(21)26/h2-11,19H,12H2,1H3,(H,28,31)(H,29,30)(H,32,33)/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 | 0.440 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in ELISA. |
Bioorg Med Chem Lett 12: 2479-82 (2002)
BindingDB Entry DOI: 10.7270/Q2V989C5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50117074
((S)-2-(2-Chloro-4-hydroxy-benzoylamino)-3-[4-(2,6-...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1ccc(O)cc1Cl Show InChI InChI=1S/C23H17Cl3N2O5/c24-16-2-1-3-17(25)20(16)22(31)27-13-6-4-12(5-7-13)10-19(23(32)33)28-21(30)15-9-8-14(29)11-18(15)26/h1-9,11,19,29H,10H2,(H,27,31)(H,28,30)(H,32,33)/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 |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in ELISA. |
Bioorg Med Chem Lett 12: 2479-82 (2002)
BindingDB Entry DOI: 10.7270/Q2V989C5 |
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)) | BDBM50117044
((S)-2-(2-Bromo-benzoylamino)-3-[4-(2,6-dichloro-be...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1ccccc1Br Show InChI InChI=1S/C23H17BrCl2N2O4/c24-16-5-2-1-4-15(16)21(29)28-19(23(31)32)12-13-8-10-14(11-9-13)27-22(30)20-17(25)6-3-7-18(20)26/h1-11,19H,12H2,(H,27,30)(H,28,29)(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 | 0.490 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in Ramos. |
Bioorg Med Chem Lett 12: 2479-82 (2002)
BindingDB Entry DOI: 10.7270/Q2V989C5 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4
(Homo sapiens (Human)) | BDBM50089019
((8R,13R)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...)Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O Show InChI InChI=1S/C23H32N4O6S2/c24-16(11-14-3-5-15(28)6-4-14)19(29)26-17-12-34-35-13-18(21(31)32)27-22(33)23(7-1-2-8-23)9-10-25-20(17)30/h3-6,16-18,28H,1-2,7-13,24H2,(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t16-,17-,18-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
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
Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay |
Bioorg Med Chem Lett 10: 1171-3 (2000)
BindingDB Entry DOI: 10.7270/Q2Q81C9V |
More data for this
Ligand-Target Pair | |
Integrin alpha-4
(Homo sapiens (Human)) | BDBM50089019
((8R,13R)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...)Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O Show InChI InChI=1S/C23H32N4O6S2/c24-16(11-14-3-5-15(28)6-4-14)19(29)26-17-12-34-35-13-18(21(31)32)27-22(33)23(7-1-2-8-23)9-10-25-20(17)30/h3-6,16-18,28H,1-2,7-13,24H2,(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t16-,17-,18-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
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
Compound was evaluated for VCAM-VLA-4 antagonistic activity using solid phase assay |
Bioorg Med Chem Lett 10: 1167-9 (2000)
BindingDB Entry DOI: 10.7270/Q2V1241K |
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
(Homo sapiens (Human)) | BDBM50089023
((8S,13R)-13-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrol...)Show SMILES CC(=O)N1CCC(C1C(=O)N[C@H]1CSCC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1 Show InChI InChI=1S/C28H38N4O7S/c1-17(33)32-14-8-20(18-4-6-19(34)7-5-18)23(32)25(36)30-22-16-40-15-9-21(26(37)38)31-27(39)28(10-2-3-11-28)12-13-29-24(22)35/h4-7,20-23,34H,2-3,8-16H2,1H3,(H,29,35)(H,30,36)(H,31,39)(H,37,38)/t20?,21-,22-,23?/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
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
Compound was evaluated for VCAM-VLA-4 antagonistic activity using Ramos cell assay |
Bioorg Med Chem Lett 10: 1167-9 (2000)
BindingDB Entry DOI: 10.7270/Q2V1241K |
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
(Homo sapiens (Human)) | BDBM50089019
((8R,13R)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...)Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O Show InChI InChI=1S/C23H32N4O6S2/c24-16(11-14-3-5-15(28)6-4-14)19(29)26-17-12-34-35-13-18(21(31)32)27-22(33)23(7-1-2-8-23)9-10-25-20(17)30/h3-6,16-18,28H,1-2,7-13,24H2,(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t16-,17-,18-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
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 concentration of the compound against VLA-4 receptor using human VCAM-VLA-4 binding assay |
Bioorg Med Chem Lett 10: 1163-5 (2000)
BindingDB Entry DOI: 10.7270/Q2ZS2VR6 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50095253
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)c2ccccc2C1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C29H25N3O6/c33-25-15-14-24(31(25)17-19-6-2-1-3-7-19)26(34)30-23(29(37)38)16-18-10-12-20(13-11-18)32-27(35)21-8-4-5-9-22(21)28(32)36/h1-13,23-24H,14-17H2,(H,30,34)(H,37,38)/t23-,24-/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 |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay |
Bioorg Med Chem Lett 11: 1-4 (2001)
BindingDB Entry DOI: 10.7270/Q2MS3V2H |
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)) | BDBM50095248
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)CC2(CCCC2)CC1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C30H33N3O6/c34-25-13-12-24(32(25)19-21-6-2-1-3-7-21)28(37)31-23(29(38)39)16-20-8-10-22(11-9-20)33-26(35)17-30(18-27(33)36)14-4-5-15-30/h1-3,6-11,23-24H,4-5,12-19H2,(H,31,37)(H,38,39)/t23-,24-/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 | 0.540 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay |
Bioorg Med Chem Lett 11: 1-4 (2001)
BindingDB Entry DOI: 10.7270/Q2MS3V2H |
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)) | BDBM50117072
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-[(2...)Show SMILES CC(C)c1nc(C)c(s1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C24H23Cl2N3O4S/c1-12(2)23-27-13(3)20(34-23)22(31)29-18(24(32)33)11-14-7-9-15(10-8-14)28-21(30)19-16(25)5-4-6-17(19)26/h4-10,12,18H,11H2,1-3H3,(H,28,30)(H,29,31)(H,32,33)/t18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| n/a | n/a | 0.560 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in Ramos. |
Bioorg Med Chem Lett 12: 2479-82 (2002)
BindingDB Entry DOI: 10.7270/Q2V989C5 |
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
(Homo sapiens (Human)) | BDBM50089029
((8R,13R)-13-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl...)Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O Show InChI InChI=1S/C25H34N4O7S2/c1-15(30)27-18(12-16-4-6-17(31)7-5-16)22(33)28-19-13-37-38-14-20(23(34)35)29-24(36)25(8-2-3-9-25)10-11-26-21(19)32/h4-7,18-20,31H,2-3,8-14H2,1H3,(H,26,32)(H,27,30)(H,28,33)(H,29,36)(H,34,35)/t18-,19-,20-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description
Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay |
Bioorg Med Chem Lett 10: 1171-3 (2000)
BindingDB Entry DOI: 10.7270/Q2Q81C9V |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50087612
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)Show SMILES Cc1ccc(c(c1)C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1)[N+]([O-])=O Show InChI InChI=1S/C29H28N4O7/c1-18-7-12-24(33(39)40)22(15-18)27(35)30-21-10-8-19(9-11-21)16-23(29(37)38)31-28(36)25-13-14-26(34)32(25)17-20-5-3-2-4-6-20/h2-12,15,23,25H,13-14,16-17H2,1H3,(H,30,35)(H,31,36)(H,37,38)/t23-,25?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.740 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay |
Bioorg Med Chem Lett 10: 729-33 (2000)
BindingDB Entry DOI: 10.7270/Q2125TXJ |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50087620
((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...)Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccc(F)cc2C(F)(F)F)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C29H25F4N3O5/c30-19-8-11-21(22(15-19)29(31,32)33)26(38)34-20-9-6-17(7-10-20)14-23(28(40)41)35-27(39)24-12-13-25(37)36(24)16-18-4-2-1-3-5-18/h1-11,15,23-24H,12-14,16H2,(H,34,38)(H,35,39)(H,40,41)/t23-,24?/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 | 0.75 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay |
Bioorg Med Chem Lett 10: 729-33 (2000)
BindingDB Entry DOI: 10.7270/Q2125TXJ |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50095247
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)Show SMILES CC(C)Cc1cc(O)n(c1O)-c1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C29H33N3O6/c1-18(2)14-21-16-26(34)32(28(21)36)22-10-8-19(9-11-22)15-23(29(37)38)30-27(35)24-12-13-25(33)31(24)17-20-6-4-3-5-7-20/h3-11,16,18,23-24,34,36H,12-15,17H2,1-2H3,(H,30,35)(H,37,38)/t23-,24-/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 | 0.760 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay |
Bioorg Med Chem Lett 11: 1-4 (2001)
BindingDB Entry DOI: 10.7270/Q2MS3V2H |
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)) | 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 | |
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