BindingDB logo
myBDB logout

8 similar compounds to monomer 50139094

Compile data set for download or QSAR
Wt: 562.6
BDBM17222
Wt: 631.5
BDBM17223
Wt: 699.5
BDBM50139082
Wt: 682.5
BDBM50139084
Wt: 682.5
BDBM50139085
Wt: 637.5
BDBM50139087
Wt: 672
BDBM50139092
Wt: 665.9
BDBM50423834

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 17222,17223,50139082,50139084,50139085,50139087,50139092,50423834   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17222
PNG
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccncc2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1
Show InChI InChI=1/C29H30N4O6S/c34-27(21-14-16-30-17-15-21)31-22-10-6-19(7-11-22)18-25(29(36)37)32-28(35)26-20-8-12-23(13-9-20)33(26)40(38,39)24-4-2-1-3-5-24/h1-7,10-11,14-17,20,23,25-26H,8-9,12-13,18H2,(H,31,34)(H,32,35)(H,36,37)/t20?,23?,25-,26-/s2
PDB

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 36n/an/an/an/a7.423



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


Bioorg Med Chem 14: 4208-16 (2006)


Article DOI: 10.1016/j.bmc.2006.01.067
BindingDB Entry DOI: 10.7270/Q2RJ4GR4
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17223
PNG
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1
Show InChI InChI=1/C29H28Cl2N4O6S/c30-24-15-19(16-25(31)34-24)27(36)32-20-10-6-17(7-11-20)14-23(29(38)39)33-28(37)26-18-8-12-21(13-9-18)35(26)42(40,41)22-4-2-1-3-5-22/h1-7,10-11,15-16,18,21,23,26H,8-9,12-14H2,(H,32,36)(H,33,37)(H,38,39)/t18?,21?,23-,26-/s2
PDB

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 12n/an/an/an/a7.423



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


Bioorg Med Chem 14: 4208-16 (2006)


Article DOI: 10.1016/j.bmc.2006.01.067
BindingDB Entry DOI: 10.7270/Q2RJ4GR4
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM17222
PNG
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccncc2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1
Show InChI InChI=1/C29H30N4O6S/c34-27(21-14-16-30-17-15-21)31-22-10-6-19(7-11-22)18-25(29(36)37)32-28(35)26-20-8-12-23(13-9-20)33(26)40(38,39)24-4-2-1-3-5-24/h1-7,10-11,14-17,20,23,25-26H,8-9,12-13,18H2,(H,31,34)(H,32,35)(H,36,37)/t20?,23?,25-,26-/s2
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 120n/an/an/an/a7.423



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


Bioorg Med Chem 14: 4208-16 (2006)


Article DOI: 10.1016/j.bmc.2006.01.067
BindingDB Entry DOI: 10.7270/Q2RJ4GR4
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM17223
PNG
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1
Show InChI InChI=1/C29H28Cl2N4O6S/c30-24-15-19(16-25(31)34-24)27(36)32-20-10-6-17(7-11-20)14-23(29(38)39)33-28(37)26-18-8-12-21(13-9-18)35(26)42(40,41)22-4-2-1-3-5-22/h1-7,10-11,15-16,18,21,23,26H,8-9,12-14H2,(H,32,36)(H,33,37)(H,38,39)/t18?,21?,23-,26-/s2
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 46n/an/an/an/a7.423



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


Bioorg Med Chem 14: 4208-16 (2006)


Article DOI: 10.1016/j.bmc.2006.01.067
BindingDB Entry DOI: 10.7270/Q2RJ4GR4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50423834
PNG
(CHEMBL1829032)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1Cl
Show InChI InChI=1/C29H27Cl3N4O6S/c30-21-3-1-2-4-23(21)43(41,42)36-20-11-7-17(8-12-20)26(36)28(38)34-22(29(39)40)13-16-5-9-19(10-6-16)33-27(37)18-14-24(31)35-25(32)15-18/h1-6,9-10,14-15,17,20,22,26H,7-8,11-13H2,(H,33,37)(H,34,38)(H,39,40)/t17?,20?,22-,26-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 105n/an/an/an/an/an/a



Ian Wark Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at alpha4beta1 integrin


Bioorg Med Chem 19: 5903-11 (2011)


Article DOI: 10.1016/j.bmc.2011.08.011
BindingDB Entry DOI: 10.7270/Q26111MP
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50139087
PNG
((S)-3-{4-[(2,6-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1cccs1
Show InChI InChI=1S/C27H26Cl2N4O6S2/c28-21-13-17(14-22(29)32-21)25(34)30-18-7-3-15(4-8-18)12-20(27(36)37)31-26(35)24-16-5-9-19(10-6-16)33(24)41(38,39)23-2-1-11-40-23/h1-4,7-8,11,13-14,16,19-20,24H,5-6,9-10,12H2,(H,30,34)(H,31,35)(H,36,37)/t16?,19?,20-,24-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of integrin alpha4-beta1 to immobilized VCAM-1 expressed on endothelial cell surface.


Bioorg Med Chem Lett 14: 591-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.063
BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50139082
PNG
((S)-3-{4-[(2,6-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)C1C2CCC(CC2)N1S(=O)(=O)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C30H27Cl2F3N4O6S/c31-24-14-18(15-25(32)38-24)27(40)36-19-9-5-16(6-10-19)13-22(29(42)43)37-28(41)26-17-7-11-20(12-8-17)39(26)46(44,45)23-4-2-1-3-21(23)30(33,34)35/h1-6,9-10,14-15,17,20,22,26H,7-8,11-13H2,(H,36,40)(H,37,41)(H,42,43)/t17?,20?,22-,26?/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 18n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of integrin alpha4-beta1 to immobilized VCAM-1 expressed on endothelial cell surface.


Bioorg Med Chem Lett 14: 591-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.063
BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50139085
PNG
((S)-3-{4-[(2,6-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1cccc2ccncc12
Show InChI InChI=1S/C32H29Cl2N5O6S/c33-27-15-21(16-28(34)38-27)30(40)36-22-8-4-18(5-9-22)14-25(32(42)43)37-31(41)29-20-6-10-23(11-7-20)39(29)46(44,45)26-3-1-2-19-12-13-35-17-24(19)26/h1-5,8-9,12-13,15-17,20,23,25,29H,6-7,10-11,14H2,(H,36,40)(H,37,41)(H,42,43)/t20?,23?,25-,29-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of integrin alpha4-beta1 to immobilized VCAM-1 expressed on endothelial cell surface.


Bioorg Med Chem Lett 14: 591-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.063
BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM17222
PNG
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccncc2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1
Show InChI InChI=1/C29H30N4O6S/c34-27(21-14-16-30-17-15-21)31-22-10-6-19(7-11-22)18-25(29(36)37)32-28(35)26-20-8-12-23(13-9-20)33(26)40(38,39)24-4-2-1-3-5-24/h1-7,10-11,14-17,20,23,25-26H,8-9,12-13,18H2,(H,31,34)(H,32,35)(H,36,37)/t20?,23?,25-,26-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 36n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of integrin alpha4-beta1 to immobilized VCAM-1 expressed on endothelial cell surface.


Bioorg Med Chem Lett 14: 591-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.063
BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50139084
PNG
((S)-3-{4-[(2,6-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C32H29Cl2N5O6S/c33-26-16-21(17-27(34)38-26)30(40)36-22-10-6-18(7-11-22)15-24(32(42)43)37-31(41)29-20-8-12-23(13-9-20)39(29)46(44,45)25-5-1-3-19-4-2-14-35-28(19)25/h1-7,10-11,14,16-17,20,23-24,29H,8-9,12-13,15H2,(H,36,40)(H,37,41)(H,42,43)/t20?,23?,24-,29-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 150n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of integrin alpha4-beta1 to immobilized VCAM-1 expressed on endothelial cell surface.


Bioorg Med Chem Lett 14: 591-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.063
BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM17223
PNG
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1
Show InChI InChI=1/C29H28Cl2N4O6S/c30-24-15-19(16-25(31)34-24)27(36)32-20-10-6-17(7-11-20)14-23(29(38)39)33-28(37)26-18-8-12-21(13-9-18)35(26)42(40,41)22-4-2-1-3-5-22/h1-7,10-11,15-16,18,21,23,26H,8-9,12-14H2,(H,32,36)(H,33,37)(H,38,39)/t18?,21?,23-,26-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of integrin alpha4-beta1 to immobilized VCAM-1 expressed on endothelial cell surface.


Bioorg Med Chem Lett 14: 591-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.063
BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50139092
PNG
((S)-2-{[2-(5-Chloro-thiophene-2-sulfonyl)-2-aza-bi...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)C1C2CCC(CC2)N1S(=O)(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C27H25Cl3N4O6S2/c28-20-12-16(13-21(29)33-20)25(35)31-17-5-1-14(2-6-17)11-19(27(37)38)32-26(36)24-15-3-7-18(8-4-15)34(24)42(39,40)23-10-9-22(30)41-23/h1-2,5-6,9-10,12-13,15,18-19,24H,3-4,7-8,11H2,(H,31,35)(H,32,36)(H,37,38)/t15?,18?,19-,24?/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



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of integrin alpha4-beta1 to immobilized VCAM-1 expressed on endothelial cell surface.


Bioorg Med Chem Lett 14: 591-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.063
BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair