Found 15 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)) | BDBM50198924
((2S,3S)-3-((S)-1-(3,5-dichlorophenylsulfonyl)pyrro...)Show SMILES OC(=O)[C@H]1C2CCC(C2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |w:7.6,4.8,THB:1:3:8:5.6| Show InChI InChI=1S/C19H22Cl2N2O5S/c20-12-7-13(21)9-14(8-12)29(27,28)23-5-1-2-15(23)18(24)22-17-11-4-3-10(6-11)16(17)19(25)26/h7-11,15-17H,1-6H2,(H,22,24)(H,25,26)/t10?,11?,15-,16-,17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 54 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human VLA4 alpha4beta1 in Jurkat cells |
Bioorg Med Chem Lett 17: 597-601 (2007)
Article DOI: 10.1016/j.bmcl.2006.11.011
BindingDB Entry DOI: 10.7270/Q2639PDK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50198928
((3S)-3-((S)-1-(3,5-dichlorophenylsulfonyl)pyrrolid...)Show SMILES OC(=O)C1C2CCC(C2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |w:7.6,4.8,3.2,TLB:10:9:8:5.6,TEB:1:3:8:5.6| Show InChI InChI=1S/C19H22Cl2N2O5S/c20-12-7-13(21)9-14(8-12)29(27,28)23-5-1-2-15(23)18(24)22-17-11-4-3-10(6-11)16(17)19(25)26/h7-11,15-17H,1-6H2,(H,22,24)(H,25,26)/t10?,11?,15-,16?,17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 95 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human VLA4 alpha4beta1 in Jurkat cells |
Bioorg Med Chem Lett 17: 597-601 (2007)
Article DOI: 10.1016/j.bmcl.2006.11.011
BindingDB Entry DOI: 10.7270/Q2639PDK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50198930
((3R)-3-((S)-1-(3,5-dichlorophenylsulfonyl)pyrrolid...)Show SMILES OC(=O)C1C2CCC(C2)[C@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |w:7.6,4.8,3.2,TLB:10:9:8:5.6,TEB:1:3:8:5.6| Show InChI InChI=1S/C19H22Cl2N2O5S/c20-12-7-13(21)9-14(8-12)29(27,28)23-5-1-2-15(23)18(24)22-17-11-4-3-10(6-11)16(17)19(25)26/h7-11,15-17H,1-6H2,(H,22,24)(H,25,26)/t10?,11?,15-,16?,17+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 299 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human VLA4 alpha4beta1 in Jurkat cells |
Bioorg Med Chem Lett 17: 597-601 (2007)
Article DOI: 10.1016/j.bmcl.2006.11.011
BindingDB Entry DOI: 10.7270/Q2639PDK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50198933
((3S)-3-((S)-1-(3,5-dichlorophenylsulfonyl)pyrrolid...)Show SMILES OC(=O)C1C2CCC(C2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |w:4.4,7.6,3.2,TLB:10:9:8:5.6,TEB:1:3:8:5.6| Show InChI InChI=1S/C19H22Cl2N2O5S/c20-12-7-13(21)9-14(8-12)29(27,28)23-5-1-2-15(23)18(24)22-17-11-4-3-10(6-11)16(17)19(25)26/h7-11,15-17H,1-6H2,(H,22,24)(H,25,26)/t10?,11?,15-,16?,17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 322 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human VLA4 alpha4beta1 in Jurkat cells |
Bioorg Med Chem Lett 17: 597-601 (2007)
Article DOI: 10.1016/j.bmcl.2006.11.011
BindingDB Entry DOI: 10.7270/Q2639PDK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50198922
(2-((S)-2-(3,5-dichloro-N-methylphenylsulfonamido)-...)Show SMILES CC(C)[C@H](N(C)S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)NC1CCCCC1C(O)=O |w:20.20,25.27| Show InChI InChI=1S/C19H26Cl2N2O5S/c1-11(2)17(18(24)22-16-7-5-4-6-15(16)19(25)26)23(3)29(27,28)14-9-12(20)8-13(21)10-14/h8-11,15-17H,4-7H2,1-3H3,(H,22,24)(H,25,26)/t15?,16?,17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 462 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human VLA4 alpha4beta1 in Jurkat cells |
Bioorg Med Chem Lett 17: 597-601 (2007)
Article DOI: 10.1016/j.bmcl.2006.11.011
BindingDB Entry DOI: 10.7270/Q2639PDK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50198934
((cis)-2-((S)-1-(3,5-dichlorophenylsulfonyl)pyrroli...)Show SMILES OC(=O)[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C18H22Cl2N2O5S/c19-11-8-12(20)10-13(9-11)28(26,27)22-7-3-6-16(22)17(23)21-15-5-2-1-4-14(15)18(24)25/h8-10,14-16H,1-7H2,(H,21,23)(H,24,25)/t14-,15-,16-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 525 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human VLA4 alpha4beta1 in Jurkat cells |
Bioorg Med Chem Lett 17: 597-601 (2007)
Article DOI: 10.1016/j.bmcl.2006.11.011
BindingDB Entry DOI: 10.7270/Q2639PDK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50198929
((3S)-3-((S)-1-(3,5-dichlorophenylsulfonyl)pyrrolid...)Show SMILES OC(=O)C1C2CC(C=C2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |w:6.6,4.4,3.2,c:7,THB:10:9:5:8.7,TEB:1:3:5:8.7| Show InChI InChI=1S/C19H20Cl2N2O5S/c20-12-7-13(21)9-14(8-12)29(27,28)23-5-1-2-15(23)18(24)22-17-11-4-3-10(6-11)16(17)19(25)26/h3-4,7-11,15-17H,1-2,5-6H2,(H,22,24)(H,25,26)/t10?,11?,15-,16?,17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 657 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human VLA4 alpha4beta1 in Jurkat cells |
Bioorg Med Chem Lett 17: 597-601 (2007)
Article DOI: 10.1016/j.bmcl.2006.11.011
BindingDB Entry DOI: 10.7270/Q2639PDK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50198931
((3R)-3-((S)-1-(3,5-dichlorophenylsulfonyl)pyrrolid...)Show SMILES OC(=O)C1C2CCC(C2)[C@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |w:4.4,7.6,3.2,TLB:10:9:8:5.6,TEB:1:3:8:5.6| Show InChI InChI=1S/C19H22Cl2N2O5S/c20-12-7-13(21)9-14(8-12)29(27,28)23-5-1-2-15(23)18(24)22-17-11-4-3-10(6-11)16(17)19(25)26/h7-11,15-17H,1-6H2,(H,22,24)(H,25,26)/t10?,11?,15-,16?,17+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.49E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human VLA4 alpha4beta1 in Jurkat cells |
Bioorg Med Chem Lett 17: 597-601 (2007)
Article DOI: 10.1016/j.bmcl.2006.11.011
BindingDB Entry DOI: 10.7270/Q2639PDK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50109914
((S)-3-(1-(3,5-dichlorophenylsulfonyl)pyrrolidine-2...)Show SMILES OC(=O)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C14H16Cl2N2O5S/c15-9-6-10(16)8-11(7-9)24(22,23)18-5-1-2-12(18)14(21)17-4-3-13(19)20/h6-8,12H,1-5H2,(H,17,21)(H,19,20)/t12-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human VLA4 alpha4beta1 in Jurkat cells |
Bioorg Med Chem Lett 17: 597-601 (2007)
Article DOI: 10.1016/j.bmcl.2006.11.011
BindingDB Entry DOI: 10.7270/Q2639PDK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50198927
((2R,3S)-3-((S)-1-(3,5-dichlorophenylsulfonyl)pyrro...)Show SMILES OC(=O)[C@@H]1C2CCC(C2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |w:7.6,4.8,TLB:10:9:8:5.6,THB:1:3:8:5.6| Show InChI InChI=1S/C19H22Cl2N2O5S/c20-12-7-13(21)9-14(8-12)29(27,28)23-5-1-2-15(23)18(24)22-17-11-4-3-10(6-11)16(17)19(25)26/h7-11,15-17H,1-6H2,(H,22,24)(H,25,26)/t10?,11?,15-,16+,17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human VLA4 alpha4beta1 in Jurkat cells |
Bioorg Med Chem Lett 17: 597-601 (2007)
Article DOI: 10.1016/j.bmcl.2006.11.011
BindingDB Entry DOI: 10.7270/Q2639PDK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50198923
((3S)-3-((S)-1-(3,5-dichlorophenylsulfonyl)pyrrolid...)Show SMILES OC(=O)C1C2CC(C=C2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |w:6.5,4.4,3.2,c:7,THB:10:9:5:8.7,TEB:1:3:5:8.7| Show InChI InChI=1S/C19H20Cl2N2O5S/c20-12-7-13(21)9-14(8-12)29(27,28)23-5-1-2-15(23)18(24)22-17-11-4-3-10(6-11)16(17)19(25)26/h3-4,7-11,15-17H,1-2,5-6H2,(H,22,24)(H,25,26)/t10?,11?,15-,16?,17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.16E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human VLA4 alpha4beta1 in Jurkat cells |
Bioorg Med Chem Lett 17: 597-601 (2007)
Article DOI: 10.1016/j.bmcl.2006.11.011
BindingDB Entry DOI: 10.7270/Q2639PDK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50198925
((2S,3S)-3-((S)-1-(3,5-dichlorophenylsulfonyl)pyrro...)Show SMILES OC(=O)[C@H]1C2CCC(CC2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |wU:3.2,14.15,wD:10.12,TLB:11:10:6.5:8.9,THB:1:3:6.5:8.9,(-7.77,-47.22,;-6.5,-46.33,;-6.64,-44.8,;-5.11,-46.99,;-3.69,-46.24,;-2.3,-46.75,;-1.92,-48.12,;-3.33,-47.58,;-3.21,-45.67,;-3.74,-44.6,;-4.81,-48.35,;-5.47,-49.74,;-4.92,-51.01,;-3.38,-51.07,;-5.74,-52.32,;-7.27,-52.42,;-7.65,-53.91,;-6.35,-54.72,;-5.17,-53.74,;-3.68,-54.12,;-3.3,-52.63,;-4.07,-55.61,;-2.19,-54.5,;-1.78,-55.99,;-.3,-56.38,;.11,-57.86,;.79,-55.28,;.39,-53.8,;1.48,-52.71,;-1.1,-53.4,)| Show InChI InChI=1S/C20H24Cl2N2O5S/c21-13-8-14(22)10-15(9-13)30(28,29)24-7-1-2-16(24)19(25)23-18-12-5-3-11(4-6-12)17(18)20(26)27/h8-12,16-18H,1-7H2,(H,23,25)(H,26,27)/t11?,12?,16-,17-,18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.74E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human VLA4 alpha4beta1 in Jurkat cells |
Bioorg Med Chem Lett 17: 597-601 (2007)
Article DOI: 10.1016/j.bmcl.2006.11.011
BindingDB Entry DOI: 10.7270/Q2639PDK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50198932
((trans)-2-((S)-1-(3,5-dichlorophenylsulfonyl)pyrro...)Show SMILES OC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C18H22Cl2N2O5S/c19-11-8-12(20)10-13(9-11)28(26,27)22-7-3-6-16(22)17(23)21-15-5-2-1-4-14(15)18(24)25/h8-10,14-16H,1-7H2,(H,21,23)(H,24,25)/t14-,15+,16-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.46E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human VLA4 alpha4beta1 in Jurkat cells |
Bioorg Med Chem Lett 17: 597-601 (2007)
Article DOI: 10.1016/j.bmcl.2006.11.011
BindingDB Entry DOI: 10.7270/Q2639PDK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50198924
((2S,3S)-3-((S)-1-(3,5-dichlorophenylsulfonyl)pyrro...)Show SMILES OC(=O)[C@H]1C2CCC(C2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |w:7.6,4.8,THB:1:3:8:5.6| Show InChI InChI=1S/C19H22Cl2N2O5S/c20-12-7-13(21)9-14(8-12)29(27,28)23-5-1-2-15(23)18(24)22-17-11-4-3-10(6-11)16(17)19(25)26/h7-11,15-17H,1-6H2,(H,22,24)(H,25,26)/t10?,11?,15-,16-,17-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human integrin alpha-4-beta-7 in Jurkat cells |
Bioorg Med Chem Lett 17: 597-601 (2007)
Article DOI: 10.1016/j.bmcl.2006.11.011
BindingDB Entry DOI: 10.7270/Q2639PDK |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50198926
((2R,3R)-3-((S)-1-(3,5-dichlorophenylsulfonyl)pyrro...)Show SMILES OC(=O)[C@H]1C2CCC(O2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |w:7.6,4.8,TLB:10:9:8:5.6,THB:1:3:8:5.6| Show InChI InChI=1S/C18H20Cl2N2O6S/c19-9-6-10(20)8-11(7-9)29(26,27)22-5-1-2-12(22)17(23)21-16-14-4-3-13(28-14)15(16)18(24)25/h6-8,12-16H,1-5H2,(H,21,23)(H,24,25)/t12-,13?,14?,15-,16-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.56E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human VLA4 alpha4beta1 in Jurkat cells |
Bioorg Med Chem Lett 17: 597-601 (2007)
Article DOI: 10.1016/j.bmcl.2006.11.011
BindingDB Entry DOI: 10.7270/Q2639PDK |
More data for this
Ligand-Target Pair | |
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