TDR Targets

Basic information

Technical information

TDR Targets ID: 432027
Name: (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5 -[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]o xyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)am ino]propanoic acid
MW: 617.692 | Formula: C33H39N5O7
H donors: 4 H acceptors: 6 LogP: 3.72 Rotable bonds: 17
Rule of 5 violations (Lipinski): 2
SMILES: O=C(NC[C@@H](C(=O)O)NC(=O)c1c(C)cc(cc1C)C)CO[C@H]1CN([C@@H](C1)CNc1ccccn1)C(=O)OCc1ccccc1
InChi: 1S/C33H39N5O7/c1-21-13-22(2)30(23(3)14-21)31(40)37-27(32(41)42)17-36-29(39)20-44-26-15-25(16-35-28-11-7-8-12-34-28)38(18-26)33(43)45-19-24-9-5-4-6-10-24/h4-14,25-27H,15-20H2,1-3H3,(H,34,35)(H,36,39)(H,37,40)(H,41,42)/t25-,26+,27-/m0/s1
InChiKey: ZJQXQBNPHQGXKR-VJGNERBWSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

(2S)-3-[[2-[(3R,5S)-1-benzyloxycarbonyl-5-[(2-pyridylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
(2S)-3-[[2-[[(3R,5S)-1-benzyloxycarbonyl-5-[(2-pyridylamino)methyl]-3-pyrrolidinyl]oxy]-1-oxoethyl]amino]-2-[[oxo-(2,4,6-trimethylphenyl)methyl]amino]propanoic acid
(2S)-3-[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyethanoylamino]-2-[(2,4,6-trimethylphenyl)carbonylamino]propanoic acid
(2S)-3-[[2-[(3R,5S)-1-carbobenzoxy-5-[(2-pyridylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propionic acid
(2S)-3-[[2-[(3R,5S)-1-(phenylmethoxycarbonyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
(2S)-3-[[2-[(3R,5S)-1-(phenylmethoxycarbonyl)-5-[(2-pyridylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
(2S)-3-[[1-oxo-2-[[(3R,5S)-1-[oxo-(phenylmethoxy)methyl]-5-[(2-pyridylamino)methyl]-3-pyrrolidinyl]oxy]ethyl]amino]-2-[[oxo-(2,4,6-trimethylphenyl)methyl]amino]propanoic acid
(2S)-3-[[2-[(3R,5S)-1-(benzyloxycarbonyl)-5-[(2-pyridylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propionic acid
(2S)-3-[2-[(3R,5S)-1-(phenylmethoxycarbonyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyethanoylamino]-2-[(2,4,6-trimethylphenyl)carbonylamino]propanoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	integrin, alpha V	Starlite/ChEMBL	References
Homo sapiens	integrin, beta 1 (fibronectin receptor, beta polypeptide, antigen CD29 includes MDF2, MSK12)	Starlite/ChEMBL	References
Homo sapiens	integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K06464 integrin beta 2, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	ko:K06476 integrin alpha 2B, putative	Get druggable targets OG5_129341	All targets in OG5_129341
Echinococcus granulosus	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129341	All targets in OG5_129341
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129341	All targets in OG5_129341
Brugia malayi	Integrin beta pat-3 precursor	Get druggable targets OG5_127959	All targets in OG5_127959
Echinococcus multilocularis	integrin alpha 3	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma japonicum	IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing	Get druggable targets OG5_129341	All targets in OG5_129341
Echinococcus granulosus	integrin alpha 3	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma japonicum	Integrin beta-3 precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma mansoni	integrin beta subunit	Get druggable targets OG5_127959	All targets in OG5_127959
Echinococcus multilocularis	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959
Brugia malayi	Integrin alpha pat-2 precursor	Get druggable targets OG5_129341	All targets in OG5_129341
Loa Loa (eye worm)	integrin beta-2	Get druggable targets OG5_127959	All targets in OG5_127959
Loa Loa (eye worm)	integrin alpha pat-2	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma mansoni	integrin alpha	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma japonicum	Integrin beta-PS precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	integrin alpha ps	integrin, alpha V	1002 aa	908 aa	22.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Trypsin family protein	0.0051	0.0463	0.0415
Loa Loa (eye worm)	hypothetical protein	0.004	0.031	0.0262
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0063	0.0623	0.0785
Giardia lamblia	Neurogenic locus notch-like protein	0.0024	0.0103	0.5
Trichomonas vaginalis	hypothetical protein	0.0024	0.0103	0.0738
Brugia malayi	Trypsin family protein	0.0051	0.0463	0.0415
Loa Loa (eye worm)	hypothetical protein	0.012	0.1398	0.1355
Echinococcus granulosus	fibrillin 2	0.0024	0.0103	0.0074
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0051	0.0463	0.0719
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0068	0.0697	0.065
Echinococcus multilocularis	integrin alpha ps	0.0083	0.0893	0.1155
Echinococcus granulosus	fibrillin 1	0.0024	0.0103	0.0074
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.0623	0.0998
Echinococcus granulosus	Mastin	0.0051	0.0463	0.0566
Mycobacterium tuberculosis	Probable bifunctional purine biosynthesis protein PurH: phosphoribosylaminoimidazolecarboxamide formyltransferase (AICAR transfo	0.0251	0.3167	1
Trichomonas vaginalis	protein phosphatase type 2C, putative	0.012	0.14	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0059	0.0576	0.1222
Brugia malayi	Trypsin family protein	0.0051	0.0463	0.0415
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0103	0.0054
Schistosoma mansoni	cercarial elastase (S01 family)	0.0051	0.0463	0.0719
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0059	0.0576	0.1222
Onchocerca volvulus		0.0051	0.0463	1
Echinococcus granulosus	adam	0.0024	0.0103	0.0074
Brugia malayi	Trypsin-like protease protein 5	0.0051	0.0463	0.0415
Echinococcus granulosus	integrin alpha ps	0.0083	0.0893	0.1155
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0063	0.0623	0.0785
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0463	0.0415
Brugia malayi	hypothetical protein	0.0051	0.0463	0.0415
Loa Loa (eye worm)	hypothetical protein	0.0102	0.1151	0.1107
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0051	0.0463	0.0719
Brugia malayi	EGF-like domain containing protein	0.0024	0.0103	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0463	0.0415
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0463	0.0415
Trichomonas vaginalis	protein phosphatase 2C, putative	0.012	0.14	1
Echinococcus multilocularis	protein jagged 2	0.0024	0.0103	0.0074
Giardia lamblia	Tenascin precursor	0.0024	0.0103	0.5
Echinococcus multilocularis	glycoprotein Antigen 5	0.0051	0.0463	0.0566
Schistosoma mansoni	cercarial elastase (S01 family)	0.0051	0.0463	0.0719
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.014	0.1662	0.1621
Echinococcus multilocularis	transmembrane protease serine 3	0.0051	0.0463	0.0566
Echinococcus multilocularis	fibrillin 2	0.0024	0.0103	0.0074
Mycobacterium leprae	Probable bifunctional purine biosynthesis protein PurH : phosphoribosylaminoimidazolecarboxamide formyltransferase (aicar transf	0.0251	0.3167	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.0623	0.1381
Schistosoma mansoni	integrin alpha-ps	0.0083	0.0893	0.1468
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0068	0.0697	0.0887
Giardia lamblia	Tenascin-37	0.0024	0.0103	0.5
Schistosoma mansoni	lipoxygenase	0.0057	0.0546	0.0863
Giardia lamblia	High cysteine protein	0.0024	0.0103	0.5
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0051	0.0463	0.0566
Trichomonas vaginalis	protein phosphatase 2C delta isoform, putative	0.012	0.14	1
Brugia malayi	hypothetical protein	0.0115	0.1328	0.1285
Schistosoma mansoni	cercarial elastase (S01 family)	0.0051	0.0463	0.0719
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0051	0.0463	0.0719
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0463	0.0415
Giardia lamblia	High cysteine protein	0.0024	0.0103	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0051	0.0463	0.0719
Loa Loa (eye worm)	hypothetical protein	0.0115	0.1328	0.1285
Schistosoma mansoni	cercarial elastase (S01 family)	0.0051	0.0463	0.0719
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0068	0.0697	0.0887
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0103	0.0054
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0115	0.1328	0.1285
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0051	0.0463	0.0719
Schistosoma mansoni	integrin alpha-ps	0.0043	0.0356	0.0534
Giardia lamblia	hypothetical protein	0.0024	0.0103	0.5
Brugia malayi	EGF-like domain containing protein	0.0024	0.0103	0.0054
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0057	0.0546	0.068
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0103	0.0054
Loa Loa (eye worm)	integrin beta-2	0.0756	1	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0063	0.0623	0.0181
Echinococcus granulosus	transcription factor Dp 1	0.004	0.0308	0.0354
Brugia malayi	Integrin alpha pat-2 precursor	0.0185	0.227	0.2232
Onchocerca volvulus		0.0024	0.0103	0.1304
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0103	0.0054
Trichomonas vaginalis	teneurin and N-acetylglucosamine-1-phosphodiester alpha-N-acetylglucosaminidase, putative	0.0024	0.0103	0.0738
Onchocerca volvulus		0.0051	0.0463	1
Mycobacterium ulcerans	bifunctional phosphoribosylaminoimidazolecarboxamide formyltransferase/IMP cyclohydrolase	0.0251	0.3167	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0063	0.0623	1
Schistosoma mansoni	integrin beta subunit	0.0445	0.5796	1
Echinococcus granulosus	transmembrane protease serine 3	0.0051	0.0463	0.0566
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0051	0.0463	0.0566
Plasmodium falciparum	carbamoyl phosphate synthetase	0.0033	0.0215	1
Giardia lamblia	Tenascin-like	0.0024	0.0103	0.5
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0463	0.0415
Echinococcus multilocularis	integrin alpha ps	0.0083	0.0893	0.1155
Schistosoma mansoni	aspartate carbamoyltransferase	0.0033	0.0215	0.0288
Echinococcus granulosus	glycoprotein Antigen 5	0.0051	0.0463	0.0566
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0463	0.0415
Echinococcus multilocularis	fibrillin 1	0.0024	0.0103	0.0074
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0051	0.0463	0.0415
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0059	0.0576	0.7491
Brugia malayi	EGF-like domain containing protein	0.0024	0.0103	0.0054
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.0623	0.1381
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0068	0.0697	0.1126
Schistosoma mansoni	integrin alpha	0.0185	0.227	0.3865
Schistosoma mansoni	cercarial elastase (S01 family)	0.0051	0.0463	0.0719
Schistosoma mansoni	cercarial elastase (S01 family)	0.0051	0.0463	0.0719
Loa Loa (eye worm)	trypsin family protein	0.0051	0.0463	0.0415
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.0623	0.0998
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0068	0.0697	0.5
Echinococcus granulosus	integrin alpha 3	0.0142	0.1687	0.2244
Giardia lamblia	Neurogenic locus Notch protein precursor	0.0024	0.0103	0.5
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0055	0.0522	0.0475
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0068	0.0697	0.5
Echinococcus granulosus	integrin beta 2	0.056	0.7349	1
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0068	0.0697	0.065
Schistosoma mansoni	cercarial elastase (S01 family)	0.0051	0.0463	0.0719
Onchocerca volvulus		0.0051	0.0463	1
Echinococcus multilocularis	transcription factor Dp 1	0.004	0.0308	0.0354
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0051	0.0463	0.0566
Loa Loa (eye worm)	integrin alpha pat-2	0.0285	0.3622	0.359
Toxoplasma gondii	carbamoylphosphate synthetase	0.0033	0.0215	0.2149
Schistosoma mansoni	cercarial elastase (S01 family)	0.0051	0.0463	0.0719
Schistosoma mansoni	cercarial elastase (S01 family)	0.0051	0.0463	0.0719
Schistosoma mansoni	hypothetical protein	0.004	0.031	0.0454
Echinococcus multilocularis	adam	0.0024	0.0103	0.0074
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0051	0.0463	0.0719
Schistosoma mansoni	hypothetical protein	0.0051	0.0463	0.0719
Echinococcus multilocularis	enteropeptidase	0.0051	0.0463	0.0566
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0057	0.0546	0.068
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0059	0.0576	0.0721
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0051	0.0463	0.0719
Entamoeba histolytica	leucine rich repeat / protein phosphatase 2C domain containing protein	0.012	0.14	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0051	0.0463	0.0719
Schistosoma mansoni	cercarial elastase (S01 family)	0.0051	0.0463	0.0719
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0063	0.0623	0.8464
Giardia lamblia	Tenascin-X	0.0024	0.0103	0.5
Loa Loa (eye worm)	hypothetical protein	0.014	0.1662	0.1621
Echinococcus multilocularis	integrin alpha ps	0.004	0.031	0.0357
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0051	0.0463	0.0719
Wolbachia endosymbiont of Brugia malayi	AICAR transformylase/IMP cyclohydrolase PurH	0.0251	0.3167	1
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0051	0.0463	0.0566
Echinococcus multilocularis	Mastin	0.0051	0.0463	0.0566
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.0623	0.1381
Echinococcus multilocularis	integrin alpha 3	0.0142	0.1687	0.2244
Schistosoma mansoni	hypothetical protein	0.0051	0.0463	0.0719
Brugia malayi	EGF-like domain containing protein	0.0024	0.0103	0.0054
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0059	0.0576	0.0916
Echinococcus granulosus	integrin alpha ps	0.004	0.031	0.0357
Onchocerca volvulus		0.0051	0.0463	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0463	0.0415
Onchocerca volvulus		0.0051	0.0463	1
Loa Loa (eye worm)	hypothetical protein	0.0145	0.1734	0.1693
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0059	0.0576	0.0529
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0068	0.0697	0.5
Plasmodium vivax	carbamoyl phosphate synthetase, putative	0.0033	0.0215	1
Echinococcus multilocularis	integrin beta 2	0.056	0.7349	1
Onchocerca volvulus		0.0051	0.0463	1
Wolbachia endosymbiont of Brugia malayi	carbamoyl phosphate synthase large subunit	0.0033	0.0215	0.0679
Brugia malayi	Kelch motif family protein	0.0115	0.1328	0.1285
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0059	0.0576	0.0721
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0356	0.0309
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0068	0.0697	1
Mycobacterium ulcerans	hypothetical protein	0.0051	0.0463	0.0839
Echinococcus granulosus	enteropeptidase	0.0051	0.0463	0.0566
Brugia malayi	Trypsin family protein	0.0051	0.0463	0.0415

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.5 nM	Inhibition of integrin alpha5beta1 receptor by ELISA	ChEMBL.	17616113
IC50 (binding)	= 3.5 nM	Inhibition of integrin alpha5beta1 receptor by ELISA	ChEMBL.	17616113
IC50 (binding)	= 30000 nM	Inhibition of integrin alphaVbeta3 receptor by ELISA	ChEMBL.	17616113
IC50 (binding)	= 30000 nM	Inhibition of integrin alphaVbeta5 receptor by ELISA	ChEMBL.	17616113
IC50 (binding)	= 30000 nM	Inhibition of integrin alphaVbeta3 receptor by ELISA	ChEMBL.	17616113
IC50 (binding)	= 30000 nM	Inhibition of integrin alphaVbeta5 receptor by ELISA	ChEMBL.	17616113
IC50 (binding)	= 36000 nM	Inhibition of integrin alpha3bbeta1 receptor by ELISA	ChEMBL.	17616113
IC50 (binding)	> 50000 nM	Inhibition of integrin alpha2bbeta3 receptor by ELISA	ChEMBL.	17616113
IC50 (binding)	> 50000 nM	Inhibition of integrin alpha2bbeta3 receptor by ELISA	ChEMBL.	17616113
IC50 (functional)	= 0.2 uM	Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-0429	ChEMBL.	22575869
IC50 (functional)	= 0.586 uM	Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion	ChEMBL.	22575869
IC50 (functional)	= 1.2 uM	Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+	ChEMBL.	22575869
IC50 (functional)	= 3.2 uM	Antagonist activity at integrin alphavbeta3alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+	ChEMBL.	22575869
Selectivity ratio (binding)	= 10000	Selectivity for integrin alpha5beta1 over alphaVbeta3 receptor	ChEMBL.	17616113
Selectivity ratio (binding)	= 10000	Selectivity for integrin alpha5beta1 over alphaVbeta5 receptor	ChEMBL.	17616113
Selectivity ratio (binding)	= 10000	Selectivity for integrin alpha5beta1 over alpha2bbeta3 receptor	ChEMBL.	17616113
Selectivity ratio (binding)	= 10000	Selectivity for integrin alpha5beta1 over alpha3beta1 receptor	ChEMBL.	17616113

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

PubChem: 16756505

Bibliographic References

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 432027