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4 similar compounds to monomer 50338168

Compile data set for download or QSAR
Wt: 466.9
BDBM50119083
Wt: 404.8
BDBM50119085
Wt: 390.8
BDBM50119089
Wt: 402.8
BDBM50119097

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50119083,50119085,50119089,50119097   
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))
BDBM50119083
PNG
((S)-2-(2-Chloro-benzoylamino)-3-(4-phenethylcarbam...)
Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)NCCc2ccccc2)cc1)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C25H23ClN2O5/c26-21-9-5-4-8-20(21)23(29)28-22(24(30)31)16-18-10-12-19(13-11-18)33-25(32)27-15-14-17-6-2-1-3-7-17/h1-13,22H,14-16H2,(H,27,32)(H,28,29)(H,30,31)/t22-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00597-8
BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50119083
PNG
((S)-2-(2-Chloro-benzoylamino)-3-(4-phenethylcarbam...)
Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)NCCc2ccccc2)cc1)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C25H23ClN2O5/c26-21-9-5-4-8-20(21)23(29)28-22(24(30)31)16-18-10-12-19(13-11-18)33-25(32)27-15-14-17-6-2-1-3-7-17/h1-13,22H,14-16H2,(H,27,32)(H,28,29)(H,30,31)/t22-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00597-8
BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50119085
PNG
((S)-2-(2-Chloro-benzoylamino)-3-(4-propylcarbamoyl...)
Show SMILES CCCNC(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C20H21ClN2O5/c1-2-11-22-20(27)28-14-9-7-13(8-10-14)12-17(19(25)26)23-18(24)15-5-3-4-6-16(15)21/h3-10,17H,2,11-12H2,1H3,(H,22,27)(H,23,24)(H,25,26)/t17-/m0/s1
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PubMed
n/an/a 20n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00597-8
BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50119097
PNG
((S)-3-(4-Allylcarbamoyloxy-phenyl)-2-(2-chloro-ben...)
Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)NCC=C)cc1)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C20H19ClN2O5/c1-2-11-22-20(27)28-14-9-7-13(8-10-14)12-17(19(25)26)23-18(24)15-5-3-4-6-16(15)21/h2-10,17H,1,11-12H2,(H,22,27)(H,23,24)(H,25,26)/t17-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00597-8
BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50119089
PNG
((S)-2-(2-Chloro-benzoylamino)-3-(4-dimethylcarbamo...)
Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C19H19ClN2O5/c1-22(2)19(26)27-13-9-7-12(8-10-13)11-16(18(24)25)21-17(23)14-5-3-4-6-15(14)20/h3-10,16H,11H2,1-2H3,(H,21,23)(H,24,25)/t16-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00597-8
BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50119089
PNG
((S)-2-(2-Chloro-benzoylamino)-3-(4-dimethylcarbamo...)
Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C19H19ClN2O5/c1-22(2)19(26)27-13-9-7-12(8-10-13)11-16(18(24)25)21-17(23)14-5-3-4-6-15(14)20/h3-10,16H,11H2,1-2H3,(H,21,23)(H,24,25)/t16-/m0/s1
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n/an/a 9.30n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00597-8
BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50119097
PNG
((S)-3-(4-Allylcarbamoyloxy-phenyl)-2-(2-chloro-ben...)
Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)NCC=C)cc1)NC(=O)c1ccccc1Cl
Show InChI InChI=1S/C20H19ClN2O5/c1-2-11-22-20(27)28-14-9-7-13(8-10-14)12-17(19(25)26)23-18(24)15-5-3-4-6-16(15)21/h2-10,17H,1,11-12H2,(H,22,27)(H,23,24)(H,25,26)/t17-/m0/s1
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n/an/a 56n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta7/ MAdCAM integrin (mucosal addressin cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00597-8
BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50119085
PNG
((S)-2-(2-Chloro-benzoylamino)-3-(4-propylcarbamoyl...)
Show SMILES CCCNC(=O)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C20H21ClN2O5/c1-2-11-22-20(27)28-14-9-7-13(8-10-14)12-17(19(25)26)23-18(24)15-5-3-4-6-16(15)21/h3-10,17H,2,11-12H2,1H3,(H,22,27)(H,23,24)(H,25,26)/t17-/m0/s1
PDB
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Article
PubMed
n/an/a 40n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha4-beta1 integrin (vascular cell adhesion molecule) in ELISA assay


Bioorg Med Chem Lett 12: 2913-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00597-8
BindingDB Entry DOI: 10.7270/Q2X34WT2
More data for this
Ligand-Target Pair