BindingDB logo
myBDB logout

PubMed code 16039122

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128319
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1/C26H22Cl4N4O6S/c27-15-9-16(28)11-18(10-15)41(39,40)34-7-1-2-22(34)24(35)33-21(26(37)38)8-14-3-5-17(6-4-14)32-25(36)23-19(29)12-31-13-20(23)30/h3-6,9-13,21-22H,1-2,7-8H2,(H,32,36)(H,33,35)(H,37,38)/t21-,22-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.0300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 receptor of Jurkat cells in BURJ assay


Bioorg Med Chem Lett 15: 4053-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.034
BindingDB Entry DOI: 10.7270/Q2KK9D3G
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50170972
PNG
((S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrrolidine-2...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@@H](Cn2oc(=O)[nH]c2=O)NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
Show InChI InChI=1S/C30H30Cl2N4O8S/c1-42-25-6-3-7-26(43-2)27(25)19-10-8-18(9-11-19)13-22(17-35-29(38)34-30(39)44-35)33-28(37)24-5-4-12-36(24)45(40,41)23-15-20(31)14-21(32)16-23/h3,6-11,14-16,22,24H,4-5,12-13,17H2,1-2H3,(H,33,37)(H,34,38,39)/t22-,24-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 receptor of Jurkat cells in BURJ assay


Bioorg Med Chem Lett 15: 4053-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.034
BindingDB Entry DOI: 10.7270/Q2KK9D3G
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50170976
PNG
(3,5-Dichloro-N-{4-[(S)-2-{[(S)-1-(3,5-dichloro-ben...)
Show SMILES FC(F)(F)C(=O)NC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C28H22Cl4F3N5O6S/c29-15-9-16(30)11-18(10-15)47(45,46)40-7-1-2-22(40)25(42)38-21(24(41)39-27(44)28(33,34)35)8-14-3-5-17(6-4-14)37-26(43)23-19(31)12-36-13-20(23)32/h3-6,9-13,21-22H,1-2,7-8H2,(H,37,43)(H,38,42)(H,39,41,44)/t21-,22-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 receptor of Jurkat cells in BURJ assay


Bioorg Med Chem Lett 15: 4053-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.034
BindingDB Entry DOI: 10.7270/Q2KK9D3G
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50170979
PNG
(3,5-Dichloro-N-[4-((S)-2-{[(S)-1-(3,5-dichloro-ben...)
Show SMILES FC(F)(F)S(=O)(=O)NC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C27H22Cl4F3N5O7S2/c28-15-9-16(29)11-18(10-15)47(43,44)39-7-1-2-22(39)25(41)37-21(24(40)38-48(45,46)27(32,33)34)8-14-3-5-17(6-4-14)36-26(42)23-19(30)12-35-13-20(23)31/h3-6,9-13,21-22H,1-2,7-8H2,(H,36,42)(H,37,41)(H,38,40)/t21-,22-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 receptor of Jurkat cells in BURJ assay


Bioorg Med Chem Lett 15: 4053-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.034
BindingDB Entry DOI: 10.7270/Q2KK9D3G
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50170975
PNG
(3,5-Dichloro-N-{4-[2-{[(S)-1-(3,5-dichloro-benzene...)
Show SMILES Clc1cc(Cl)cc(c1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)c1nc(=O)o[nH]1
Show InChI InChI=1S/C27H22Cl4N6O6S/c28-15-9-16(29)11-18(10-15)44(41,42)37-7-1-2-22(37)25(38)34-21(24-35-27(40)43-36-24)8-14-3-5-17(6-4-14)33-26(39)23-19(30)12-32-13-20(23)31/h3-6,9-13,21-22H,1-2,7-8H2,(H,33,39)(H,34,38)(H,35,36,40)/t21-,22-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 receptor of Jurkat cells in BURJ assay


Bioorg Med Chem Lett 15: 4053-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.034
BindingDB Entry DOI: 10.7270/Q2KK9D3G
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50170974
PNG
((S)-4-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES CCOC(=O)CC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C30H28Cl4N4O7S/c1-2-45-27(40)14-26(39)24(10-17-5-7-20(8-6-17)36-30(42)28-22(33)15-35-16-23(28)34)37-29(41)25-4-3-9-38(25)46(43,44)21-12-18(31)11-19(32)13-21/h5-8,11-13,15-16,24-25H,2-4,9-10,14H2,1H3,(H,36,42)(H,37,41)/t24-,25-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 receptor of Jurkat cells in BURJ assay


Bioorg Med Chem Lett 15: 4053-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.034
BindingDB Entry DOI: 10.7270/Q2KK9D3G
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50170978
PNG
(3,5-Dichloro-N-{4-[2-{[(S)-1-(3,5-dichloro-benzene...)
Show SMILES Clc1cc(Cl)cc(c1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)c1cc(=O)[nH]o1
Show InChI InChI=1S/C28H23Cl4N5O6S/c29-16-9-17(30)11-19(10-16)44(41,42)37-7-1-2-23(37)27(39)35-22(24-12-25(38)36-43-24)8-15-3-5-18(6-4-15)34-28(40)26-20(31)13-33-14-21(26)32/h3-6,9-14,22-23H,1-2,7-8H2,(H,34,40)(H,35,39)(H,36,38)/t22-,23-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 receptor of Jurkat cells in BURJ assay


Bioorg Med Chem Lett 15: 4053-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.034
BindingDB Entry DOI: 10.7270/Q2KK9D3G
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50170977
PNG
(3,5-Dichloro-N-[4-((S)-2-{[(S)-1-(3,5-dichloro-ben...)
Show SMILES Clc1cc(Cl)cc(c1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)c1nnn[nH]1
Show InChI InChI=1S/C26H22Cl4N8O4S/c27-15-9-16(28)11-18(10-15)43(41,42)38-7-1-2-22(38)25(39)33-21(24-34-36-37-35-24)8-14-3-5-17(6-4-14)32-26(40)23-19(29)12-31-13-20(23)30/h3-6,9-13,21-22H,1-2,7-8H2,(H,32,40)(H,33,39)(H,34,35,36,37)/t21-,22-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 receptor of Jurkat cells in BURJ assay


Bioorg Med Chem Lett 15: 4053-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.034
BindingDB Entry DOI: 10.7270/Q2KK9D3G
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50170973
PNG
(3,5-Dichloro-N-{4-[2-{[(S)-1-(3,5-dichloro-benzene...)
Show SMILES Clc1cc(Cl)cc(c1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)c1cc(=O)[nH][nH]1
Show InChI InChI=1S/C28H24Cl4N6O5S/c29-16-9-17(30)11-19(10-16)44(42,43)38-7-1-2-24(38)27(40)35-22(23-12-25(39)37-36-23)8-15-3-5-18(6-4-15)34-28(41)26-20(31)13-33-14-21(26)32/h3-6,9-14,22,24H,1-2,7-8H2,(H,34,41)(H,35,40)(H2,36,37,39)/t22-,24-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 receptor of Jurkat cells in BURJ assay


Bioorg Med Chem Lett 15: 4053-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.034
BindingDB Entry DOI: 10.7270/Q2KK9D3G
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%