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BDBM50060206 (4R,9R)-4-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-3,11-dioxo-6,7-dithia-2,10-diaza-bicyclo[10.2.2]hexadeca-1(15),12(16),13-triene-9-carboxylic acid::CHEMBL439598

SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)c2ccc(NC1=O)cc2)C(O)=O

InChI Key: InChIKey=QKXMMUVISHXOJY-BZSNNMDCSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50060206   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50060206
PNG
((4R,9R)-4-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propio...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)c2ccc(NC1=O)cc2)C(O)=O
Show InChI InChI=1S/C22H24N4O6S2/c23-16(9-12-1-7-15(27)8-2-12)20(29)25-17-10-33-34-11-18(22(31)32)26-19(28)13-3-5-14(6-4-13)24-21(17)30/h1-8,16-18,27H,9-11,23H2,(H,24,30)(H,25,29)(H,26,28)(H,31,32)/t16-,17-,18-/m0/s1
PDB

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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 160n/an/an/an/an/an/a



Genentech Inc

Curated by ChEMBL


Assay Description
Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50060206
PNG
((4R,9R)-4-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propio...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)c2ccc(NC1=O)cc2)C(O)=O
Show InChI InChI=1S/C22H24N4O6S2/c23-16(9-12-1-7-15(27)8-2-12)20(29)25-17-10-33-34-11-18(22(31)32)26-19(28)13-3-5-14(6-4-13)24-21(17)30/h1-8,16-18,27H,9-11,23H2,(H,24,30)(H,25,29)(H,26,28)(H,31,32)/t16-,17-,18-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.20E+3n/an/an/an/an/an/a



Genentech Inc

Curated by ChEMBL


Assay Description
Inhibition of fluorescently labeled alpha4-beta1 positive Ramos cells binding to immobilized VCAM-1.


J Med Chem 40: 3359-68 (1997)


Article DOI: 10.1021/jm970175s
BindingDB Entry DOI: 10.7270/Q298889J
More data for this
Ligand-Target Pair