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BDBM50144790 (S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azetidine-2-carbonyl]-amino}-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid::CHEMBL73986

SMILES: OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1

InChI Key: InChIKey=VPIVICLWCZPBIT-VXKWHMMOSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50144790   
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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50144790
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H21Cl4N3O6S/c27-15-11-16(28)13-18(12-15)40(38,39)33-9-8-22(33)24(34)32-21(26(36)37)10-14-4-6-17(7-5-14)31-25(35)23-19(29)2-1-3-20(23)30/h1-7,11-13,21-22H,8-10H2,(H,31,35)(H,32,34)(H,36,37)/t21-,22-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.310n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [Ca2+]/Mg2+ unactivated state of very late antigen 4 (VLA-4)


Bioorg Med Chem Lett 14: 2331-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.098
BindingDB Entry DOI: 10.7270/Q2FN15PM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50144790
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H21Cl4N3O6S/c27-15-11-16(28)13-18(12-15)40(38,39)33-9-8-22(33)24(34)32-21(26(36)37)10-14-4-6-17(7-5-14)31-25(35)23-19(29)2-1-3-20(23)30/h1-7,11-13,21-22H,8-10H2,(H,31,35)(H,32,34)(H,36,37)/t21-,22-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.270n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Mn2+ activated state of very late antigen 4 (VLA-4)


Bioorg Med Chem Lett 14: 2331-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.098
BindingDB Entry DOI: 10.7270/Q2FN15PM
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50144790
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H21Cl4N3O6S/c27-15-11-16(28)13-18(12-15)40(38,39)33-9-8-22(33)24(34)32-21(26(36)37)10-14-4-6-17(7-5-14)31-25(35)23-19(29)2-1-3-20(23)30/h1-7,11-13,21-22H,8-10H2,(H,31,35)(H,32,34)(H,36,37)/t21-,22-/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 22n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Mn2+ activated state of alpha4-beta7 integrin


Bioorg Med Chem Lett 14: 2331-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.098
BindingDB Entry DOI: 10.7270/Q2FN15PM
More data for this
Ligand-Target Pair