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BDBM50335895 6-hydroxy-3-(1-(4-(naphthalen-1-ylamino)-4-oxobutyl)-1H-1,2,3-triazol-4-yl)-2-phenylbenzofuran-5-carboxylic acid::CHEMBL260920

SMILES: OC(=O)c1cc2c(-c3cn(CCCC(=O)Nc4cccc5ccccc45)nn3)c(oc2cc1O)-c1ccccc1

InChI Key: InChIKey=RSPKMGDZBNPGGF-UHFFFAOYSA-N

Data: 2 KI  11 IC50

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50335895   
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
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM50335895
PNG
(6-hydroxy-3-(1-(4-(naphthalen-1-ylamino)-4-oxobuty...)
Show SMILES OC(=O)c1cc2c(-c3cn(CCCC(=O)Nc4cccc5ccccc45)nn3)c(oc2cc1O)-c1ccccc1
Show InChI InChI=1S/C31H24N4O5/c36-26-17-27-23(16-22(26)31(38)39)29(30(40-27)20-9-2-1-3-10-20)25-18-35(34-33-25)15-7-14-28(37)32-24-13-6-11-19-8-4-5-12-21(19)24/h1-6,8-13,16-18,36H,7,14-15H2,(H,32,37)(H,38,39)
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2.90E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP...


J Med Chem 56: 4990-5008 (2013)


Article DOI: 10.1021/jm400248c
BindingDB Entry DOI: 10.7270/Q2N017XW
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM50335895
PNG
(6-hydroxy-3-(1-(4-(naphthalen-1-ylamino)-4-oxobuty...)
Show SMILES OC(=O)c1cc2c(-c3cn(CCCC(=O)Nc4cccc5ccccc45)nn3)c(oc2cc1O)-c1ccccc1
Show InChI InChI=1S/C31H24N4O5/c36-26-17-27-23(16-22(26)31(38)39)29(30(40-27)20-9-2-1-3-10-20)25-18-35(34-33-25)15-7-14-28(37)32-24-13-6-11-19-8-4-5-12-21(19)24/h1-6,8-13,16-18,36H,7,14-15H2,(H,32,37)(H,38,39)
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3.39E+4n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of LYP expressed in Escherichia coli BL21 using increasing levels of ARLIED-NEpYTAREG substrate


J Med Chem 54: 1640-54 (2011)


Article DOI: 10.1021/jm101202j
BindingDB Entry DOI: 10.7270/Q2RN38Z0
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM50335895
PNG
(6-hydroxy-3-(1-(4-(naphthalen-1-ylamino)-4-oxobuty...)
Show SMILES OC(=O)c1cc2c(-c3cn(CCCC(=O)Nc4cccc5ccccc45)nn3)c(oc2cc1O)-c1ccccc1
Show InChI InChI=1S/C31H24N4O5/c36-26-17-27-23(16-22(26)31(38)39)29(30(40-27)20-9-2-1-3-10-20)25-18-35(34-33-25)15-7-14-28(37)32-24-13-6-11-19-8-4-5-12-21(19)24/h1-6,8-13,16-18,36H,7,14-15H2,(H,32,37)(H,38,39)
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n/an/a 4.60E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of lymphoid-specific tyrosine phosphatase


Proc Natl Acad Sci USA 104: 19767-72 (2007)


Article DOI: 10.1073/pnas.0706233104
BindingDB Entry DOI: 10.7270/Q23F4QJD
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50335895
PNG
(6-hydroxy-3-(1-(4-(naphthalen-1-ylamino)-4-oxobuty...)
Show SMILES OC(=O)c1cc2c(-c3cn(CCCC(=O)Nc4cccc5ccccc45)nn3)c(oc2cc1O)-c1ccccc1
Show InChI InChI=1S/C31H24N4O5/c36-26-17-27-23(16-22(26)31(38)39)29(30(40-27)20-9-2-1-3-10-20)25-18-35(34-33-25)15-7-14-28(37)32-24-13-6-11-19-8-4-5-12-21(19)24/h1-6,8-13,16-18,36H,7,14-15H2,(H,32,37)(H,38,39)
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n/an/a 1.18E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Proc Natl Acad Sci USA 104: 19767-72 (2007)


Article DOI: 10.1073/pnas.0706233104
BindingDB Entry DOI: 10.7270/Q23F4QJD
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM50335895
PNG
(6-hydroxy-3-(1-(4-(naphthalen-1-ylamino)-4-oxobuty...)
Show SMILES OC(=O)c1cc2c(-c3cn(CCCC(=O)Nc4cccc5ccccc45)nn3)c(oc2cc1O)-c1ccccc1
Show InChI InChI=1S/C31H24N4O5/c36-26-17-27-23(16-22(26)31(38)39)29(30(40-27)20-9-2-1-3-10-20)25-18-35(34-33-25)15-7-14-28(37)32-24-13-6-11-19-8-4-5-12-21(19)24/h1-6,8-13,16-18,36H,7,14-15H2,(H,32,37)(H,38,39)
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n/an/a 4.60E+3n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of Lyp-mediated pNPP hydrolysis


Bioorg Med Chem 20: 1940-6 (2012)


Article DOI: 10.1016/j.bmc.2011.11.004
BindingDB Entry DOI: 10.7270/Q23J3DZQ
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase MEG2 (PTP-Meg2)


(Homo sapiens (Human))
BDBM50335895
PNG
(6-hydroxy-3-(1-(4-(naphthalen-1-ylamino)-4-oxobuty...)
Show SMILES OC(=O)c1cc2c(-c3cn(CCCC(=O)Nc4cccc5ccccc45)nn3)c(oc2cc1O)-c1ccccc1
Show InChI InChI=1S/C31H24N4O5/c36-26-17-27-23(16-22(26)31(38)39)29(30(40-27)20-9-2-1-3-10-20)25-18-35(34-33-25)15-7-14-28(37)32-24-13-6-11-19-8-4-5-12-21(19)24/h1-6,8-13,16-18,36H,7,14-15H2,(H,32,37)(H,38,39)
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n/an/a 3.18E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of PTP-Meg2


Proc Natl Acad Sci USA 104: 19767-72 (2007)


Article DOI: 10.1073/pnas.0706233104
BindingDB Entry DOI: 10.7270/Q23F4QJD
More data for this
Ligand-Target Pair
Fas-associated protein-tyrosine phosphatase 1 (FAP1)


(Homo sapiens (Human))
BDBM50335895
PNG
(6-hydroxy-3-(1-(4-(naphthalen-1-ylamino)-4-oxobuty...)
Show SMILES OC(=O)c1cc2c(-c3cn(CCCC(=O)Nc4cccc5ccccc45)nn3)c(oc2cc1O)-c1ccccc1
Show InChI InChI=1S/C31H24N4O5/c36-26-17-27-23(16-22(26)31(38)39)29(30(40-27)20-9-2-1-3-10-20)25-18-35(34-33-25)15-7-14-28(37)32-24-13-6-11-19-8-4-5-12-21(19)24/h1-6,8-13,16-18,36H,7,14-15H2,(H,32,37)(H,38,39)
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n/an/a 3.68E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FAP1


Proc Natl Acad Sci USA 104: 19767-72 (2007)


Article DOI: 10.1073/pnas.0706233104
BindingDB Entry DOI: 10.7270/Q23F4QJD
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase (VHR)


(Homo sapiens (human))
BDBM50335895
PNG
(6-hydroxy-3-(1-(4-(naphthalen-1-ylamino)-4-oxobuty...)
Show SMILES OC(=O)c1cc2c(-c3cn(CCCC(=O)Nc4cccc5ccccc45)nn3)c(oc2cc1O)-c1ccccc1
Show InChI InChI=1S/C31H24N4O5/c36-26-17-27-23(16-22(26)31(38)39)29(30(40-27)20-9-2-1-3-10-20)25-18-35(34-33-25)15-7-14-28(37)32-24-13-6-11-19-8-4-5-12-21(19)24/h1-6,8-13,16-18,36H,7,14-15H2,(H,32,37)(H,38,39)
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n/an/a 1.03E+5n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of VHR


Proc Natl Acad Sci USA 104: 19767-72 (2007)


Article DOI: 10.1073/pnas.0706233104
BindingDB Entry DOI: 10.7270/Q23F4QJD
More data for this
Ligand-Target Pair
Hematopoietic protein-tyrosine phosphatase (HEPTP)


(Homo sapiens (Human))
BDBM50335895
PNG
(6-hydroxy-3-(1-(4-(naphthalen-1-ylamino)-4-oxobuty...)
Show SMILES OC(=O)c1cc2c(-c3cn(CCCC(=O)Nc4cccc5ccccc45)nn3)c(oc2cc1O)-c1ccccc1
Show InChI InChI=1S/C31H24N4O5/c36-26-17-27-23(16-22(26)31(38)39)29(30(40-27)20-9-2-1-3-10-20)25-18-35(34-33-25)15-7-14-28(37)32-24-13-6-11-19-8-4-5-12-21(19)24/h1-6,8-13,16-18,36H,7,14-15H2,(H,32,37)(H,38,39)
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n/an/a 3.21E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of HePTP


Proc Natl Acad Sci USA 104: 19767-72 (2007)


Article DOI: 10.1073/pnas.0706233104
BindingDB Entry DOI: 10.7270/Q23F4QJD
More data for this
Ligand-Target Pair
Tyrosine-Protein Phosphatase (CD45)


(Homo sapiens (Human))
BDBM50335895
PNG
(6-hydroxy-3-(1-(4-(naphthalen-1-ylamino)-4-oxobuty...)
Show SMILES OC(=O)c1cc2c(-c3cn(CCCC(=O)Nc4cccc5ccccc45)nn3)c(oc2cc1O)-c1ccccc1
Show InChI InChI=1S/C31H24N4O5/c36-26-17-27-23(16-22(26)31(38)39)29(30(40-27)20-9-2-1-3-10-20)25-18-35(34-33-25)15-7-14-28(37)32-24-13-6-11-19-8-4-5-12-21(19)24/h1-6,8-13,16-18,36H,7,14-15H2,(H,32,37)(H,38,39)
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n/an/a 1.86E+5n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CD45


Proc Natl Acad Sci USA 104: 19767-72 (2007)


Article DOI: 10.1073/pnas.0706233104
BindingDB Entry DOI: 10.7270/Q23F4QJD
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM50335895
PNG
(6-hydroxy-3-(1-(4-(naphthalen-1-ylamino)-4-oxobuty...)
Show SMILES OC(=O)c1cc2c(-c3cn(CCCC(=O)Nc4cccc5ccccc45)nn3)c(oc2cc1O)-c1ccccc1
Show InChI InChI=1S/C31H24N4O5/c36-26-17-27-23(16-22(26)31(38)39)29(30(40-27)20-9-2-1-3-10-20)25-18-35(34-33-25)15-7-14-28(37)32-24-13-6-11-19-8-4-5-12-21(19)24/h1-6,8-13,16-18,36H,7,14-15H2,(H,32,37)(H,38,39)
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n/an/a 4.60E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 294) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrat...


J Med Chem 56: 4990-5008 (2013)


Article DOI: 10.1021/jm400248c
BindingDB Entry DOI: 10.7270/Q2N017XW
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM50335895
PNG
(6-hydroxy-3-(1-(4-(naphthalen-1-ylamino)-4-oxobuty...)
Show SMILES OC(=O)c1cc2c(-c3cn(CCCC(=O)Nc4cccc5ccccc45)nn3)c(oc2cc1O)-c1ccccc1
Show InChI InChI=1S/C31H24N4O5/c36-26-17-27-23(16-22(26)31(38)39)29(30(40-27)20-9-2-1-3-10-20)25-18-35(34-33-25)15-7-14-28(37)32-24-13-6-11-19-8-4-5-12-21(19)24/h1-6,8-13,16-18,36H,7,14-15H2,(H,32,37)(H,38,39)
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n/an/a 4.50E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP


J Med Chem 54: 562-71 (2011)


Article DOI: 10.1021/jm101004d
BindingDB Entry DOI: 10.7270/Q2N016T4
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (human))
BDBM50335895
PNG
(6-hydroxy-3-(1-(4-(naphthalen-1-ylamino)-4-oxobuty...)
Show SMILES OC(=O)c1cc2c(-c3cn(CCCC(=O)Nc4cccc5ccccc45)nn3)c(oc2cc1O)-c1ccccc1
Show InChI InChI=1S/C31H24N4O5/c36-26-17-27-23(16-22(26)31(38)39)29(30(40-27)20-9-2-1-3-10-20)25-18-35(34-33-25)15-7-14-28(37)32-24-13-6-11-19-8-4-5-12-21(19)24/h1-6,8-13,16-18,36H,7,14-15H2,(H,32,37)(H,38,39)
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n/an/a 3.60E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of SHP2


Proc Natl Acad Sci USA 104: 19767-72 (2007)


Article DOI: 10.1073/pnas.0706233104
BindingDB Entry DOI: 10.7270/Q23F4QJD
More data for this
Ligand-Target Pair