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PubChem AID 1193

Compile data set for download or QSAR
Found 21 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
heat shock 70kDa protein 8 isoform 2


(Homo sapiens)
BDBM50013703
PNG
((ADP)[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetra...)
Show SMILES Nc1ncnc2n(cnc12)C1OC(COP(O)(=O)OP(O)(O)=O)C(O)C1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)
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n/an/a 280n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20G3HKD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
heat shock 70kDa protein 8 isoform 2


(Homo sapiens)
BDBM41998
PNG
((9Z)-9-(3,3-dihydroxyprop-2-enylidene)-5,6-dihydro...)
Show SMILES OC(=O)C=Cc1c2ccc(O)c(O)c2oc2c(O)c(=O)ccc12
Show InChI InChI=1S/C16H10O7/c17-10-4-1-8-7(3-6-12(19)20)9-2-5-11(18)14(22)16(9)23-15(8)13(10)21/h1-6,17,21-22H,(H,19,20)
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n/an/a 2.73E+3n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20G3HKD
More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 2


(Homo sapiens)
BDBM41999
PNG
(3-(3,4,5-trihydroxy-6-keto-xanthen-9-yl)propionic ...)
Show SMILES OC(=O)CCc1c2ccc(O)c(O)c2oc2c(O)c(=O)ccc12
Show InChI InChI=1S/C16H12O7/c17-10-4-1-8-7(3-6-12(19)20)9-2-5-11(18)14(22)16(9)23-15(8)13(10)21/h1-2,4-5,17,21-22H,3,6H2,(H,19,20)
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n/an/a 3.98E+3n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20G3HKD
More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 2


(Homo sapiens)
BDBM42000
PNG
(7-methyl-2-(3,4,5-trihydroxy-6-keto-xanthen-9-yl)b...)
Show SMILES CC1C2C=CC1C(C2C(O)=O)c1c2ccc(O)c(O)c2oc2c(O)c(=O)ccc12
Show InChI InChI=1S/C22H18O7/c1-8-9-2-3-10(8)17(22(27)28)16(9)15-11-4-6-13(23)18(25)20(11)29-21-12(15)5-7-14(24)19(21)26/h2-10,16-17,23,25-26H,1H3,(H,27,28)
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n/an/a 5.58E+3n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20G3HKD
More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 2


(Homo sapiens)
BDBM41996
PNG
(6-iodanyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]qui...)
Show SMILES OC(=O)C1Nc2c(I)cccc2C2C=CCC12
Show InChI InChI=1S/C13H12INO2/c14-10-6-2-5-8-7-3-1-4-9(7)12(13(16)17)15-11(8)10/h1-3,5-7,9,12,15H,4H2,(H,16,17)
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n/an/a 1.41E+4n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20G3HKD
More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 2


(Homo sapiens)
BDBM50192459
PNG
(ATP(4-) | adenosine 5'-triphosphate(4-) | atp | ci...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1
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n/an/a 1.73E+4n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20G3HKD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
heat shock 70kDa protein 8 isoform 2


(Homo sapiens)
BDBM31732
PNG
(6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclop...)
Show SMILES OC(=O)C1Nc2c(cccc2C(F)(F)F)C2C=CCC12
Show InChI InChI=1S/C14H12F3NO2/c15-14(16,17)10-6-2-5-8-7-3-1-4-9(7)12(13(19)20)18-11(8)10/h1-3,5-7,9,12,18H,4H2,(H,19,20)
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n/an/a 2.02E+4n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20G3HKD
More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 2


(Homo sapiens)
BDBM31756
PNG
(6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]...)
Show SMILES Cc1ccc2C3C=CCC3C(Nc2c1C)C(O)=O
Show InChI InChI=1S/C15H17NO2/c1-8-6-7-12-10-4-3-5-11(10)14(15(17)18)16-13(12)9(8)2/h3-4,6-7,10-11,14,16H,5H2,1-2H3,(H,17,18)
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n/an/a 2.19E+4n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20G3HKD
More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 2


(Homo sapiens)
BDBM29615
PNG
(6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]qui...)
Show SMILES COc1cccc2C3C=CCC3C(Nc12)C(O)=O
Show InChI InChI=1S/C14H15NO3/c1-18-11-7-3-6-9-8-4-2-5-10(8)13(14(16)17)15-12(9)11/h2-4,6-8,10,13,15H,5H2,1H3,(H,16,17)
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n/an/a 2.52E+4n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20G3HKD
More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 2


(Homo sapiens)
BDBM31734
PNG
(8-carbethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]...)
Show SMILES CCOC(=O)c1ccc2NC(C3CC=CC3c2c1)C(O)=O
Show InChI InChI=1S/C16H17NO4/c1-2-21-16(20)9-6-7-13-12(8-9)10-4-3-5-11(10)14(17-13)15(18)19/h3-4,6-8,10-11,14,17H,2,5H2,1H3,(H,18,19)
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n/an/a 2.70E+4n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20G3HKD
More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 2


(Homo sapiens)
BDBM50246208
PNG
(2-(3,4,5-trihydroxy-6-oxo-6H-xanthen-9-yl)cyclohex...)
Show SMILES OC(=O)C1CCCCC1c1c2ccc(O)c(O)c2oc2c(O)c(=O)ccc12
Show InChI InChI=1S/C20H18O7/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(22)17(24)19(12)27-18(11)16(13)23/h5-10,21,23-24H,1-4H2,(H,25,26)
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n/an/a 4.24E+4n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20G3HKD
More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 2


(Homo sapiens)
BDBM31723
PNG
(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quino...)
Show SMILES OC(=O)C1Nc2ccc(cc2C2C=CCC12)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O4/c16-13(17)12-9-3-1-2-8(9)10-6-7(15(18)19)4-5-11(10)14-12/h1-2,4-6,8-9,12,14H,3H2,(H,16,17)
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n/an/a 4.84E+4n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20G3HKD
More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 2


(Homo sapiens)
BDBM41956
PNG
(7,9-bis(chloranyl)-3a,4,5,9b-tetrahydro-3H-cyclope...)
Show SMILES OC(=O)C1Nc2cc(Cl)cc(Cl)c2C2C=CCC12
Show InChI InChI=1S/C13H11Cl2NO2/c14-6-4-9(15)11-7-2-1-3-8(7)12(13(17)18)16-10(11)5-6/h1-2,4-5,7-8,12,16H,3H2,(H,17,18)
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n/an/a 5.30E+4n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20G3HKD
More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 2


(Homo sapiens)
BDBM31757
PNG
(6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]qui...)
Show SMILES OC(=O)C1Nc2c(O)cccc2C2C=CCC12
Show InChI InChI=1S/C13H13NO3/c15-10-6-2-5-8-7-3-1-4-9(7)12(13(16)17)14-11(8)10/h1-3,5-7,9,12,14-15H,4H2,(H,16,17)
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n/an/a 6.20E+4n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20G3HKD
More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 2


(Homo sapiens)
BDBM31747
PNG
(6-aminocarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta...)
Show SMILES NC(=O)c1cccc2C3C=CCC3C(Nc12)C(O)=O
Show InChI InChI=1S/C14H14N2O3/c15-13(17)10-6-2-4-8-7-3-1-5-9(7)12(14(18)19)16-11(8)10/h1-4,6-7,9,12,16H,5H2,(H2,15,17)(H,18,19)
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n/an/a 8.60E+4n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20G3HKD
More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 2


(Homo sapiens)
BDBM31740
PNG
(8-(2-naphthoxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cy...)
Show SMILES OC(=O)C1Nc2ccc(cc2C2C=CCC12)C(=O)Oc1ccc2ccccc2c1
Show InChI InChI=1S/C24H19NO4/c26-23(27)22-19-7-3-6-18(19)20-13-16(9-11-21(20)25-22)24(28)29-17-10-8-14-4-1-2-5-15(14)12-17/h1-6,8-13,18-19,22,25H,7H2,(H,26,27)
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n/an/a 9.52E+4n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20G3HKD
More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 2


(Homo sapiens)
BDBM31743
PNG
(8-(2-carbethoxyphenoxy)carbonyl-3a,4,5,9b-tetrahyd...)
Show SMILES CCOC(=O)c1ccccc1OC(=O)c1ccc2NC(C3CC=CC3c2c1)C(O)=O
Show InChI InChI=1S/C23H21NO6/c1-2-29-23(28)16-6-3-4-9-19(16)30-22(27)13-10-11-18-17(12-13)14-7-5-8-15(14)20(24-18)21(25)26/h3-7,9-12,14-15,20,24H,2,8H2,1H3,(H,25,26)
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n/an/a 1.12E+5n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20G3HKD
More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 2


(Homo sapiens)
BDBM31745
PNG
(8-(2-carbomethoxyphenoxy)carbonyl-3a,4,5,9b-tetrah...)
Show SMILES COC(=O)c1ccccc1OC(=O)c1ccc2NC(C3CC=CC3c2c1)C(O)=O
Show InChI InChI=1S/C22H19NO6/c1-28-22(27)15-5-2-3-8-18(15)29-21(26)12-9-10-17-16(11-12)13-6-4-7-14(13)19(23-17)20(24)25/h2-6,8-11,13-14,19,23H,7H2,1H3,(H,24,25)
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n/an/a 1.15E+5n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20G3HKD
More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 2


(Homo sapiens)
BDBM41997
PNG
(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopent...)
Show SMILES Cc1cc(cc2C3C=CCC3C(Nc12)C(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C14H14N2O4/c1-7-5-8(16(19)20)6-11-9-3-2-4-10(9)13(14(17)18)15-12(7)11/h2-3,5-6,9-10,13,15H,4H2,1H3,(H,17,18)
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n/an/a 1.17E+5n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20G3HKD
More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 2


(Homo sapiens)
BDBM31741
PNG
(8-(2-methylpropoxycarbonyl)-3a,4,5,9b-tetrahydro-3...)
Show SMILES CC(C)COC(=O)c1ccc2NC(C3CC=CC3c2c1)C(O)=O
Show InChI InChI=1S/C18H21NO4/c1-10(2)9-23-18(22)11-6-7-15-14(8-11)12-4-3-5-13(12)16(19-15)17(20)21/h3-4,6-8,10,12-13,16,19H,5,9H2,1-2H3,(H,20,21)
PDB
MMDB

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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 1.64E+5n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20G3HKD
More data for this
Ligand-Target Pair
heat shock 70kDa protein 8 isoform 2


(Homo sapiens)
BDBM31748
PNG
(8-chloranyl-9-nitro-6-oxidanyl-3a,4,5,9b-tetrahydr...)
Show SMILES OC(=O)C1Nc2c(O)cc(Cl)c(c2C2C=CCC12)[N+]([O-])=O
Show InChI InChI=1S/C13H11ClN2O5/c14-7-4-8(17)11-9(12(7)16(20)21)5-2-1-3-6(5)10(15-11)13(18)19/h1-2,4-6,10,15,17H,3H2,(H,18,19)
PDB
MMDB

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PCBioAssay
n/an/a 1.75E+5n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q20G3HKD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%