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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin beta-7'   
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
Integrin beta-7


(Homo sapiens (human))
BDBM50070619
PNG
((S)-N-((1S,2R)-1-Carbamoyl-2-hydroxy-propyl)-3-{(S...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O
Show InChI InChI=1S/C24H31N5O7/c1-12(2)8-17(27-22(34)16-9-14-6-4-5-7-15(14)11-26-16)23(35)28-18(10-19(31)32)24(36)29-20(13(3)30)21(25)33/h4-7,9,11-13,17-18,20,30H,8,10H2,1-3H3,(H2,25,33)(H,27,34)(H,28,35)(H,29,36)(H,31,32)/t13-,17+,18+,20+/m1/s1
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.80E+5n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of alpha4-beta7 interaction to mucosal addressin cell adhesion molecule-1 (MAdCAM-1) was determined


J Med Chem 46: 5752-62 (2003)


Article DOI: 10.1021/jm020487h
BindingDB Entry DOI: 10.7270/Q2V1246T
More data for this
Ligand-Target Pair
Integrin beta-7


(Homo sapiens (human))
BDBM50137078
PNG
(2-[4-benzyloxy-1-isobutoxymethyl-5a,9a-dimethoxy-(...)
Show SMILES CO[C@@]12CCCC[C@]1(OC)O[C@@H]1[C@@H](OCc3ccccc3)[C@H](OCC(O)=O)O[C@@H](COCC(C)C)C1O2
Show InChI InChI=1S/C27H40O10/c1-18(2)14-32-16-20-22-23(37-27(31-4)13-9-8-12-26(27,30-3)36-22)24(25(35-20)34-17-21(28)29)33-15-19-10-6-5-7-11-19/h5-7,10-11,18,20,22-25H,8-9,12-17H2,1-4H3,(H,28,29)/t20-,22?,23-,24+,25+,26+,27-/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.20E+5n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of alpha4-beta7 interaction to mucosal addressin cell adhesion molecule-1 (MAdCAM-1) was determined


J Med Chem 46: 5752-62 (2003)


Article DOI: 10.1021/jm020487h
BindingDB Entry DOI: 10.7270/Q2V1246T
More data for this
Ligand-Target Pair