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PubMed code 32255628

Compile data set for download or QSAR
Found 20 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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50333649
PNG
((3R,6R)-6-((3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-(3-(...)
Show SMILES CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NCCCNCCCCNCCCN)OS(O)(=O)=O |r|
Show InChI InChI=1S/C37H72N4O5S/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45)/t27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of full length PTP1B (unknown origin) by ELISA


J Nat Prod 83: 1598-1610 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00070
BindingDB Entry DOI: 10.7270/Q26113W3
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50541547
PNG
(CHEMBL4640620)
Show SMILES CCCCCCCC\C=C/CCCCCCCCCC(O)=O
Show InChI InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by photometric method


J Nat Prod 83: 1598-1610 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00070
BindingDB Entry DOI: 10.7270/Q26113W3
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50209683
PNG
((R)-2-(4-(9-bromo-2,3-dimethylnaphtho[2,3-b]thioph...)
Show SMILES Cc1sc2c(Br)c3ccccc3c(-c3cc(C)c(O[C@H](Cc4ccccc4)C(O)=O)c(C)c3)c2c1C
Show InChI InChI=1S/C31H27BrO3S/c1-17-14-22(15-18(2)29(17)35-25(31(33)34)16-21-10-6-5-7-11-21)27-23-12-8-9-13-24(23)28(32)30-26(27)19(3)20(4)36-30/h5-15,25H,16H2,1-4H3,(H,33,34)/t25-/m1/s1
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PubMed
n/an/a 1.60E+3n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B (1 to 299 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 30 mins followed by ...


J Nat Prod 83: 1598-1610 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00070
BindingDB Entry DOI: 10.7270/Q26113W3
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50463966
PNG
(CHEBI:28822 | Elcosanoic Acid)
Show SMILES CCCCCCCCCCCCCCCCCCCC(O)=O
Show InChI InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by photometric method


J Nat Prod 83: 1598-1610 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00070
BindingDB Entry DOI: 10.7270/Q26113W3
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50240485
PNG
(18:0 | C18:0 | CH3-[CH2]16-COOH | CHEMBL46403 | Oc...)
Show SMILES CCCCCCCCCCCCCCCCCC(O)=O
Show InChI InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by photometric method


J Nat Prod 83: 1598-1610 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00070
BindingDB Entry DOI: 10.7270/Q26113W3
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50541544
PNG
(CHEMBL4646384)
Show SMILES CCCCCCC[C@@H]1C=C(COC(C)=O)[C@H](\C=C\C(O)=O)[C@H]([C@@H]1CCCCCCC)C(\CO)=C\C=C\C(O)=O |r,t:8|
Show InChI InChI=1S/C32H50O7/c1-4-6-8-10-12-15-25-21-27(23-39-24(3)34)29(19-20-31(37)38)32(26(22-33)16-14-18-30(35)36)28(25)17-13-11-9-7-5-2/h14,16,18-21,25,28-29,32-33H,4-13,15,17,22-23H2,1-3H3,(H,35,36)(H,37,38)/b18-14+,20-19+,26-16+/t25-,28-,29+,32+/m1/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 83: 1598-1610 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00070
BindingDB Entry DOI: 10.7270/Q26113W3
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50150484
PNG
((Z)-9-octadecenoic acid | (Z)-Octadec-9-enoic acid...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
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n/an/a 6.20E+3n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by photometric method


J Nat Prod 83: 1598-1610 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00070
BindingDB Entry DOI: 10.7270/Q26113W3
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50269531
PNG
((9Z)-hexadec-9-enoic acid | (Z)-9-hexadecenoic aci...)
Show SMILES CCCCCC\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-
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n/an/a 6.40E+3n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by photometric method


J Nat Prod 83: 1598-1610 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00070
BindingDB Entry DOI: 10.7270/Q26113W3
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50093526
PNG
(CHEMBL426373 | RK-682)
Show SMILES CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](CO)OC1=O |r,c:17|
Show InChI InChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(23)19-20(24)18(16-22)26-21(19)25/h18,22,24H,2-16H2,1H3/t18-/m1/s1
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PubMed
n/an/a 7.30E+3n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 83: 1598-1610 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00070
BindingDB Entry DOI: 10.7270/Q26113W3
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50152850
PNG
(1-HEXYLDECANOIC ACID | CHEMBL82293 | Hexadecanoic ...)
Show SMILES CCCCCCCCCCCCCCCC(O)=O
Show InChI InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
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n/an/a 8.80E+3n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by photometric method


J Nat Prod 83: 1598-1610 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00070
BindingDB Entry DOI: 10.7270/Q26113W3
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50541545
PNG
(CHEMBL4640861)
Show SMILES CCCCCCC[C@@H]1C=C(COC(C)=O)[C@H](\C=C\C(O)=O)[C@@H]([C@H]1CCCCCCC)C(\COC(C)=O)=C\C=C\C(O)=O |r,t:8|
Show InChI InChI=1S/C34H52O8/c1-5-7-9-11-13-16-27-22-29(24-42-26(4)36)31(20-21-33(39)40)34(30(27)18-14-12-10-8-6-2)28(23-41-25(3)35)17-15-19-32(37)38/h15,17,19-22,27,30-31,34H,5-14,16,18,23-24H2,1-4H3,(H,37,38)(H,39,40)/b19-15+,21-20+,28-17+/t27-,30+,31+,34-/m1/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 83: 1598-1610 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00070
BindingDB Entry DOI: 10.7270/Q26113W3
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50541546
PNG
(CHEMBL4633514)
Show SMILES CCCCCCC[C@@H]1C=C(COC(C)=O)[C@H](\C=C\C(O)=O)[C@H]([C@@H]1CCCCCCC)C(\COC(C)=O)=C\C=C\C(O)=O |r,t:8|
Show InChI InChI=1S/C34H52O8/c1-5-7-9-11-13-16-27-22-29(24-42-26(4)36)31(20-21-33(39)40)34(30(27)18-14-12-10-8-6-2)28(23-41-25(3)35)17-15-19-32(37)38/h15,17,19-22,27,30-31,34H,5-14,16,18,23-24H2,1-4H3,(H,37,38)(H,39,40)/b19-15+,21-20+,28-17+/t27-,30-,31+,34+/m1/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 83: 1598-1610 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00070
BindingDB Entry DOI: 10.7270/Q26113W3
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50541542
PNG
(CHEMBL4644049)
Show SMILES CCCCCCC[C@@H]1C=C(CO)[C@H](\C=C\C(O)=O)[C@@H]([C@H]1CCCCCCC)C(\COC(C)=O)=C\C=C\C(O)=O |r,t:8|
Show InChI InChI=1S/C32H50O7/c1-4-6-8-10-12-15-25-21-27(22-33)29(19-20-31(37)38)32(28(25)17-13-11-9-7-5-2)26(23-39-24(3)34)16-14-18-30(35)36/h14,16,18-21,25,28-29,32-33H,4-13,15,17,22-23H2,1-3H3,(H,35,36)(H,37,38)/b18-14+,20-19+,26-16+/t25-,28+,29+,32-/m1/s1
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n/an/a 2.40E+4n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 83: 1598-1610 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00070
BindingDB Entry DOI: 10.7270/Q26113W3
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50541543
PNG
(CHEMBL4634430)
Show SMILES CCCCCCC[C@@H]1C=C(COC(C)=O)[C@H](\C=C\C(O)=O)[C@@H]([C@H]1CCCCCCC)C(\CO)=C\C=C\C(O)=O |r,t:8|
Show InChI InChI=1S/C32H50O7/c1-4-6-8-10-12-15-25-21-27(23-39-24(3)34)29(19-20-31(37)38)32(26(22-33)16-14-18-30(35)36)28(25)17-13-11-9-7-5-2/h14,16,18-21,25,28-29,32-33H,4-13,15,17,22-23H2,1-3H3,(H,35,36)(H,37,38)/b18-14+,20-19+,26-16+/t25-,28+,29+,32-/m1/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 83: 1598-1610 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00070
BindingDB Entry DOI: 10.7270/Q26113W3
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50541537
PNG
(CHEMBL4635432)
Show SMILES CCCCCCC\C=C\C(\COC(C)=O)=C/C=C/C(O)=O
Show InChI InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-11-16(14-21-15(2)18)12-10-13-17(19)20/h9-13H,3-8,14H2,1-2H3,(H,19,20)/b11-9+,13-10+,16-12+
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n/an/a 3.80E+4n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 83: 1598-1610 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00070
BindingDB Entry DOI: 10.7270/Q26113W3
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50541541
PNG
(CHEMBL4637629)
Show SMILES CCCCCCC\C=C\C(\COC(O)=O)=C\[C@@H]1[C@@H](\C=C\C(O)=O)C(COC(C)=O)=C[C@@H](CCCCCCC)[C@H]1C(O)=O |r,c:28|
Show InChI InChI=1S/C33H50O9/c1-4-6-8-10-11-13-14-16-25(22-42-33(39)40)20-29-28(18-19-30(35)36)27(23-41-24(3)34)21-26(31(29)32(37)38)17-15-12-9-7-5-2/h14,16,18-21,26,28-29,31H,4-13,15,17,22-23H2,1-3H3,(H,35,36)(H,37,38)(H,39,40)/b16-14+,19-18+,25-20-/t26-,28+,29-,31-/m1/s1
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n/an/a 6.60E+4n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 83: 1598-1610 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00070
BindingDB Entry DOI: 10.7270/Q26113W3
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50541540
PNG
(CHEMBL4639237)
Show SMILES CCCCCCC\C=C\C(\C)=C\C=C\C(O)=O
Show InChI InChI=1S/C15H24O2/c1-3-4-5-6-7-8-9-11-14(2)12-10-13-15(16)17/h9-13H,3-8H2,1-2H3,(H,16,17)/b11-9+,13-10+,14-12+
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n/an/a 7.30E+4n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 83: 1598-1610 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00070
BindingDB Entry DOI: 10.7270/Q26113W3
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50541539
PNG
(CHEMBL4638022)
Show SMILES CCCCCCC\C=C\C(=C)CCCC(O)=O
Show InChI InChI=1S/C15H26O2/c1-3-4-5-6-7-8-9-11-14(2)12-10-13-15(16)17/h9,11H,2-8,10,12-13H2,1H3,(H,16,17)/b11-9+
PDB
MMDB

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PC cid
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n/an/a 1.44E+5n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 83: 1598-1610 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00070
BindingDB Entry DOI: 10.7270/Q26113W3
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50541536
PNG
(CHEMBL4633129)
Show SMILES CCCCCCC\C=C\C(\CO)=C\C=C\C(O)=O
Show InChI InChI=1S/C15H24O3/c1-2-3-4-5-6-7-8-10-14(13-16)11-9-12-15(17)18/h8-12,16H,2-7,13H2,1H3,(H,17,18)/b10-8+,12-9+,14-11-
PDB
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n/an/a 1.63E+5n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 83: 1598-1610 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00070
BindingDB Entry DOI: 10.7270/Q26113W3
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50541538
PNG
(CHEMBL4639645)
Show SMILES CCCCCCC\C=C\C(\COC(C)=O)=C\C=C\C(O)=O
Show InChI InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-11-16(14-21-15(2)18)12-10-13-17(19)20/h9-13H,3-8,14H2,1-2H3,(H,19,20)/b11-9+,13-10+,16-12-
PDB
MMDB

NCI pathway
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UniChem
Article
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n/an/a 4.84E+5n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 83: 1598-1610 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00070
BindingDB Entry DOI: 10.7270/Q26113W3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%