Found 51 hits Enz. Inhib. hit(s) with all data for entry = 50011740 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)) | BDBM50108325
((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...)Show SMILES CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C24H28Cl2N2O6S/c1-24(2,3)34-18-8-6-15(7-9-18)11-20(23(30)31)27-22(29)21-5-4-10-28(21)35(32,33)19-13-16(25)12-17(26)14-19/h6-9,12-14,20-21H,4-5,10-11H2,1-3H3,(H,27,29)(H,30,31)/t20-,21-/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 | 0.220 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of MadCAM-Ig binding to alpha-4 beta-7 integrin |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50108329
((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...)Show SMILES CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C25H30Cl2N2O6S/c1-24(2,3)35-19-8-6-16(7-9-19)12-21(22(30)31)28-23(32)25(4)10-5-11-29(25)36(33,34)20-14-17(26)13-18(27)15-20/h6-9,13-15,21H,5,10-12H2,1-4H3,(H,28,32)(H,30,31)/t21-,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 | 0.270 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109991
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES OC(=O)[C@H](Cc1ccc(cc1)[N+]([O-])=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C20H19Cl2N3O7S/c21-13-9-14(22)11-16(10-13)33(31,32)24-7-1-2-18(24)19(26)23-17(20(27)28)8-12-3-5-15(6-4-12)25(29)30/h3-6,9-11,17-18H,1-2,7-8H2,(H,23,26)(H,27,28)/t17-,18-/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 |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109994
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES OC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C20H19Cl2IN2O5S/c21-13-9-14(22)11-16(10-13)31(29,30)25-7-1-2-18(25)19(26)24-17(20(27)28)8-12-3-5-15(23)6-4-12/h3-6,9-11,17-18H,1-2,7-8H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.330 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50108335
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C20H20Cl2N2O6S/c21-13-9-14(22)11-16(10-13)31(29,30)24-7-1-2-18(24)19(26)23-17(20(27)28)8-12-3-5-15(25)6-4-12/h3-6,9-11,17-18,25H,1-2,7-8H2,(H,23,26)(H,27,28)/t17-,18-/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 | 0.340 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50108321
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES COc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C21H22Cl2N2O6S/c1-31-16-6-4-13(5-7-16)9-18(21(27)28)24-20(26)19-3-2-8-25(19)32(29,30)17-11-14(22)10-15(23)12-17/h4-7,10-12,18-19H,2-3,8-9H2,1H3,(H,24,26)(H,27,28)/t18-,19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 0.370 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109987
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES CCc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C22H24Cl2N2O5S/c1-2-14-5-7-15(8-6-14)10-19(22(28)29)25-21(27)20-4-3-9-26(20)32(30,31)18-12-16(23)11-17(24)13-18/h5-8,11-13,19-20H,2-4,9-10H2,1H3,(H,25,27)(H,28,29)/t19-,20-/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 |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109965
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES OC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C20H19Cl2FN2O5S/c21-13-9-14(22)11-16(10-13)31(29,30)25-7-1-2-18(25)19(26)24-17(20(27)28)8-12-3-5-15(23)6-4-12/h3-6,9-11,17-18H,1-2,7-8H2,(H,24,26)(H,27,28)/t17-,18-/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 | 0.480 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109993
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES OC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C20H18Cl2F2N2O5S/c21-12-8-13(22)10-14(9-12)32(30,31)26-5-1-2-18(26)19(27)25-17(20(28)29)7-11-3-4-15(23)16(24)6-11/h3-4,6,8-10,17-18H,1-2,5,7H2,(H,25,27)(H,28,29)/t17-,18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.480 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50105409
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES OC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C24H22Cl2N2O5S/c25-18-12-19(26)14-20(13-18)34(32,33)28-9-3-6-22(28)23(29)27-21(24(30)31)11-15-7-8-16-4-1-2-5-17(16)10-15/h1-2,4-5,7-8,10,12-14,21-22H,3,6,9,11H2,(H,27,29)(H,30,31)/t21-,22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109982
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)Show SMILES COc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C22H24Cl2N2O6S/c1-22(8-3-9-26(22)33(30,31)18-12-15(23)11-16(24)13-18)21(29)25-19(20(27)28)10-14-4-6-17(32-2)7-5-14/h4-7,11-13,19H,3,8-10H2,1-2H3,(H,25,29)(H,27,28)/t19-,22-/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 | 0.590 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50105368
((S)-3-Biphenyl-4-yl-2-{[(S)-1-(3,5-dichloro-benzen...)Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C26H24Cl2N2O5S/c27-20-14-21(28)16-22(15-20)36(34,35)30-12-4-7-24(30)25(31)29-23(26(32)33)13-17-8-10-19(11-9-17)18-5-2-1-3-6-18/h1-3,5-6,8-11,14-16,23-24H,4,7,12-13H2,(H,29,31)(H,32,33)/t23-,24-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 0.650 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109989
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES OC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C19H19Cl2N3O5S/c20-13-9-14(21)11-15(10-13)30(28,29)24-7-1-2-17(24)18(25)23-16(19(26)27)8-12-3-5-22-6-4-12/h3-6,9-11,16-17H,1-2,7-8H2,(H,23,25)(H,26,27)/t16-,17-/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 | 0.670 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109971
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES OC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C20H19Cl2FN2O5S/c21-13-9-14(22)11-16(10-13)31(29,30)25-6-2-5-18(25)19(26)24-17(20(27)28)8-12-3-1-4-15(23)7-12/h1,3-4,7,9-11,17-18H,2,5-6,8H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.670 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109964
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES OC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C17H17Cl2N3O5S2/c18-10-4-11(19)6-13(5-10)29(26,27)22-3-1-2-15(22)16(23)21-14(17(24)25)7-12-8-28-9-20-12/h4-6,8-9,14-15H,1-3,7H2,(H,21,23)(H,24,25)/t14-,15-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| PubMed
| n/a | n/a | 0.730 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109960
((S)-3-(4-Cyano-phenyl)-2-{[(S)-1-(3,5-dichloro-ben...)Show SMILES OC(=O)[C@H](Cc1ccc(cc1)C#N)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C21H19Cl2N3O5S/c22-15-9-16(23)11-17(10-15)32(30,31)26-7-1-2-19(26)20(27)25-18(21(28)29)8-13-3-5-14(12-24)6-4-13/h3-6,9-11,18-19H,1-2,7-8H2,(H,25,27)(H,28,29)/t18-,19-/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 | 0.790 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109979
((S)-3-(4-Chloro-phenyl)-2-{[(S)-1-(3,5-dichloro-be...)Show SMILES OC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C20H19Cl3N2O5S/c21-13-5-3-12(4-6-13)8-17(20(27)28)24-19(26)18-2-1-7-25(18)31(29,30)16-10-14(22)9-15(23)11-16/h3-6,9-11,17-18H,1-2,7-8H2,(H,24,26)(H,27,28)/t17-,18-/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 | 0.850 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109957
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES OC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C19H19Cl2N3O5S/c20-13-8-14(21)10-15(9-13)30(28,29)24-6-2-4-17(24)18(25)23-16(19(26)27)7-12-3-1-5-22-11-12/h1,3,5,8-11,16-17H,2,4,6-7H2,(H,23,25)(H,26,27)/t16-,17-/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 | 0.860 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109973
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O Show InChI InChI=1S/C21H22Cl2N2O6S/c1-21(20(29)24-18(19(27)28)9-13-3-5-16(26)6-4-13)7-2-8-25(21)32(30,31)17-11-14(22)10-15(23)12-17/h3-6,10-12,18,26H,2,7-9H2,1H3,(H,24,29)(H,27,28)/t18-,21-/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 | 0.860 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109981
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES OC(=O)[C@H](Cc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C21H19Cl2F3N2O6S/c22-13-9-14(23)11-16(10-13)35(32,33)28-7-1-2-18(28)19(29)27-17(20(30)31)8-12-3-5-15(6-4-12)34-21(24,25)26/h3-6,9-11,17-18H,1-2,7-8H2,(H,27,29)(H,30,31)/t17-,18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.860 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109992
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1cccc(F)c1)C(O)=O Show InChI InChI=1S/C21H21Cl2FN2O5S/c1-21(20(29)25-18(19(27)28)9-13-4-2-5-16(24)8-13)6-3-7-26(21)32(30,31)17-11-14(22)10-15(23)12-17/h2,4-5,8,10-12,18H,3,6-7,9H2,1H3,(H,25,29)(H,27,28)/t18-,21-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109959
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES OC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C18H18Cl2N2O5S2/c19-11-7-12(20)9-14(8-11)29(26,27)22-5-1-4-16(22)17(23)21-15(18(24)25)10-13-3-2-6-28-13/h2-3,6-9,15-16H,1,4-5,10H2,(H,21,23)(H,24,25)/t15-,16-/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 | 0.920 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109961
((S)-3-(4-Bromo-phenyl)-2-{[(S)-1-(3,5-dichloro-ben...)Show SMILES OC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C20H19BrCl2N2O5S/c21-13-5-3-12(4-6-13)8-17(20(27)28)24-19(26)18-2-1-7-25(18)31(29,30)16-10-14(22)9-15(23)11-16/h3-6,9-11,17-18H,1-2,7-8H2,(H,24,26)(H,27,28)/t17-,18-/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 | 0.920 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109985
((S)-3-(2-Chloro-phenyl)-2-{[(S)-1-(3,5-dichloro-be...)Show SMILES OC(=O)[C@H](Cc1ccccc1Cl)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C20H19Cl3N2O5S/c21-13-9-14(22)11-15(10-13)31(29,30)25-7-3-6-18(25)19(26)24-17(20(27)28)8-12-4-1-2-5-16(12)23/h1-2,4-5,9-11,17-18H,3,6-8H2,(H,24,26)(H,27,28)/t17-,18-/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 | 0.990 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109958
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C21H22Cl2N2O5S/c1-21(20(28)24-18(19(26)27)10-14-6-3-2-4-7-14)8-5-9-25(21)31(29,30)17-12-15(22)11-16(23)13-17/h2-4,6-7,11-13,18H,5,8-10H2,1H3,(H,24,28)(H,26,27)/t18-,21-/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 |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109968
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES OC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C20H18Cl2F2N2O5S/c21-12-7-13(22)9-16(8-12)32(30,31)26-3-1-2-18(26)19(27)25-17(20(28)29)6-11-4-14(23)10-15(24)5-11/h4-5,7-10,17-18H,1-3,6H2,(H,25,27)(H,28,29)/t17-,18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109976
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(O)=O Show InChI InChI=1S/C21H21Cl2FN2O5S/c1-21(20(29)25-18(19(27)28)9-13-3-5-16(24)6-4-13)7-2-8-26(21)32(30,31)17-11-14(22)10-15(23)12-17/h3-6,10-12,18H,2,7-9H2,1H3,(H,25,29)(H,27,28)/t18-,21-/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 |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109966
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES OC(=O)[C@H](Cc1ccccc1F)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C20H19Cl2FN2O5S/c21-13-9-14(22)11-15(10-13)31(29,30)25-7-3-6-18(25)19(26)24-17(20(27)28)8-12-4-1-2-5-16(12)23/h1-2,4-5,9-11,17-18H,3,6-8H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109980
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccncc1)C(O)=O Show InChI InChI=1S/C20H21Cl2N3O5S/c1-20(19(28)24-17(18(26)27)9-13-3-6-23-7-4-13)5-2-8-25(20)31(29,30)16-11-14(21)10-15(22)12-16/h3-4,6-7,10-12,17H,2,5,8-9H2,1H3,(H,24,28)(H,26,27)/t17-,20-/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 |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109912
((S)-2-((S)-1-(3,5-dichlorophenylsulfonyl)pyrrolidi...)Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C20H20Cl2N2O5S/c21-14-10-15(22)12-16(11-14)30(28,29)24-8-4-7-18(24)19(25)23-17(20(26)27)9-13-5-2-1-3-6-13/h1-3,5-6,10-12,17-18H,4,7-9H2,(H,23,25)(H,26,27)/t17-,18-/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 | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109995
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1cccs1)C(O)=O Show InChI InChI=1S/C19H20Cl2N2O5S2/c1-19(18(26)22-16(17(24)25)11-14-4-2-7-29-14)5-3-6-23(19)30(27,28)15-9-12(20)8-13(21)10-15/h2,4,7-10,16H,3,5-6,11H2,1H3,(H,22,26)(H,24,25)/t16-,19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109988
((S)-3-(4-Cyano-phenyl)-2-{[(S)-1-(3,5-dichloro-ben...)Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(cc1)C#N)C(O)=O Show InChI InChI=1S/C22H21Cl2N3O5S/c1-22(7-2-8-27(22)33(31,32)18-11-16(23)10-17(24)12-18)21(30)26-19(20(28)29)9-14-3-5-15(13-25)6-4-14/h3-6,10-12,19H,2,7-9H2,1H3,(H,26,30)(H,28,29)/t19-,22-/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 |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109970
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccccc1F)C(O)=O Show InChI InChI=1S/C21H21Cl2FN2O5S/c1-21(20(29)25-18(19(27)28)9-13-5-2-3-6-17(13)24)7-4-8-26(21)32(30,31)16-11-14(22)10-15(23)12-16/h2-3,5-6,10-12,18H,4,7-9H2,1H3,(H,25,29)(H,27,28)/t18-,21-/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 |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109974
((S)-3-(3-Chloro-phenyl)-2-{[(S)-1-(3,5-dichloro-be...)Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(O)=O Show InChI InChI=1S/C21H21Cl3N2O5S/c1-21(20(29)25-18(19(27)28)9-13-4-2-5-14(22)8-13)6-3-7-26(21)32(30,31)17-11-15(23)10-16(24)12-17/h2,4-5,8,10-12,18H,3,6-7,9H2,1H3,(H,25,29)(H,27,28)/t18-,21-/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 |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109969
((S)-3-(2-Chloro-phenyl)-2-{[(S)-1-(3,5-dichloro-be...)Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccccc1Cl)C(O)=O Show InChI InChI=1S/C21H21Cl3N2O5S/c1-21(20(29)25-18(19(27)28)9-13-5-2-3-6-17(13)24)7-4-8-26(21)32(30,31)16-11-14(22)10-15(23)12-16/h2-3,5-6,10-12,18H,4,7-9H2,1H3,(H,25,29)(H,27,28)/t18-,21-/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 |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109963
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)Show SMILES CCc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C23H26Cl2N2O5S/c1-3-15-5-7-16(8-6-15)11-20(21(28)29)26-22(30)23(2)9-4-10-27(23)33(31,32)19-13-17(24)12-18(25)14-19/h5-8,12-14,20H,3-4,9-11H2,1-2H3,(H,26,30)(H,28,29)/t20-,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 | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109983
((S)-3-(4-Chloro-phenyl)-2-{[(S)-1-(3,5-dichloro-be...)Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(O)=O Show InChI InChI=1S/C21H21Cl3N2O5S/c1-21(20(29)25-18(19(27)28)9-13-3-5-14(22)6-4-13)7-2-8-26(21)32(30,31)17-11-15(23)10-16(24)12-17/h3-6,10-12,18H,2,7-9H2,1H3,(H,25,29)(H,27,28)/t18-,21-/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 | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109986
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES OC(=O)[C@H](Cc1cccc(c1)C(F)(F)F)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C21H19Cl2F3N2O5S/c22-14-9-15(23)11-16(10-14)34(32,33)28-6-2-5-18(28)19(29)27-17(20(30)31)8-12-3-1-4-13(7-12)21(24,25)26/h1,3-4,7,9-11,17-18H,2,5-6,8H2,(H,27,29)(H,30,31)/t17-,18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109978
((S)-3-(3-Chloro-phenyl)-2-{[(S)-1-(3,5-dichloro-be...)Show SMILES OC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C20H19Cl3N2O5S/c21-13-4-1-3-12(7-13)8-17(20(27)28)24-19(26)18-5-2-6-25(18)31(29,30)16-10-14(22)9-15(23)11-16/h1,3-4,7,9-11,17-18H,2,5-6,8H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109967
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(O)=O Show InChI InChI=1S/C22H21Cl2F3N2O6S/c1-21(7-2-8-29(21)36(33,34)17-11-14(23)10-15(24)12-17)20(32)28-18(19(30)31)9-13-3-5-16(6-4-13)35-22(25,26)27/h3-6,10-12,18H,2,7-9H2,1H3,(H,28,32)(H,30,31)/t18-,21-/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 | 3.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109984
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)F)C(O)=O Show InChI InChI=1S/C22H21Cl2F3N2O5S/c1-21(7-2-8-29(21)35(33,34)17-11-15(23)10-16(24)12-17)20(32)28-18(19(30)31)9-13-3-5-14(6-4-13)22(25,26)27/h3-6,10-12,18H,2,7-9H2,1H3,(H,28,32)(H,30,31)/t18-,21-/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 | 3.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109990
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(I)cc1)C(O)=O Show InChI InChI=1S/C21H21Cl2IN2O5S/c1-21(20(29)25-18(19(27)28)9-13-3-5-16(24)6-4-13)7-2-8-26(21)32(30,31)17-11-14(22)10-15(23)12-17/h3-6,10-12,18H,2,7-9H2,1H3,(H,25,29)(H,27,28)/t18-,21-/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 | 4.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of MadCAM-Ig binding to alpha-4 beta-7 integrin |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109972
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES OC(=O)[C@H](Cc1ccccn1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C19H19Cl2N3O5S/c20-12-8-13(21)10-15(9-12)30(28,29)24-7-3-5-17(24)18(25)23-16(19(26)27)11-14-4-1-2-6-22-14/h1-2,4,6,8-10,16-17H,3,5,7,11H2,(H,23,25)(H,26,27)/t16-,17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109977
((R)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C21H22Cl2N2O5S/c1-21(20(28)24-18(19(26)27)10-14-6-3-2-4-7-14)8-5-9-25(21)31(29,30)17-12-15(22)11-16(23)13-17/h2-4,6-7,11-13,18H,5,8-10H2,1H3,(H,24,28)(H,26,27)/t18-,21+/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 152 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50108329
((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...)Show SMILES CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C25H30Cl2N2O6S/c1-24(2,3)35-19-8-6-16(7-9-19)12-21(22(30)31)28-23(32)25(4)10-5-11-29(25)36(33,34)20-14-17(26)13-18(27)15-20/h6-9,13-15,21H,5,10-12H2,1-4H3,(H,28,32)(H,30,31)/t21-,25-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 646 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109975
((S)-2-{[(R)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)Show SMILES C[C@@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C21H22Cl2N2O5S/c1-21(20(28)24-18(19(26)27)10-14-6-3-2-4-7-14)8-5-9-25(21)31(29,30)17-12-15(22)11-16(23)13-17/h2-4,6-7,11-13,18H,5,8-10H2,1H3,(H,24,28)(H,26,27)/t18-,21+/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 | 2.06E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50109957
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES OC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C19H19Cl2N3O5S/c20-13-8-14(21)10-15(9-13)30(28,29)24-6-2-4-17(24)18(25)23-16(19(26)27)7-12-3-1-5-22-11-12/h1,3,5,8-11,16-17H,2,4,6-7H2,(H,23,25)(H,26,27)/t16-,17-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 2.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of MadCAM-Ig binding to alpha-4 beta-7 integrin |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50109964
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES OC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C17H17Cl2N3O5S2/c18-10-4-11(19)6-13(5-10)29(26,27)22-3-1-2-15(22)16(23)21-14(17(24)25)7-12-8-28-9-20-12/h4-6,8-9,14-15H,1-3,7H2,(H,21,23)(H,24,25)/t14-,15-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| PubMed
| n/a | n/a | 2.35E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of MadCAM-Ig binding to alpha-4 beta-7 integrin |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50109959
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)Show SMILES OC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C18H18Cl2N2O5S2/c19-11-7-12(20)9-14(8-11)29(26,27)22-5-1-4-16(22)17(23)21-15(18(24)25)10-13-3-2-6-28-13/h2-3,6-9,15-16H,1,4-5,10H2,(H,21,23)(H,24,25)/t15-,16-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.85E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50109958
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C21H22Cl2N2O5S/c1-21(20(28)24-18(19(26)27)10-14-6-3-2-4-7-14)8-5-9-25(21)31(29,30)17-12-15(22)11-16(23)13-17/h2-4,6-7,11-13,18H,5,8-10H2,1H3,(H,24,28)(H,26,27)/t18-,21-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 3.55E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of MadCAM-Ig binding to alpha-4 beta-7 integrin |
Bioorg Med Chem Lett 12: 637-40 (2002)
BindingDB Entry DOI: 10.7270/Q2XD110X |
More data for this
Ligand-Target Pair | |
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