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Compile Data Set for Download or QSAR

Found 18 hits of kd for UniProtKB: P18031   
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
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50526042
PNG
(CHEMBL4579238)
Show SMILES CCOc1ccc(Oc2ccc(cc2)-c2cnc(o2)-c2cc(O)c(O)c(Br)c2Br)cc1
Show InChI InChI=1S/C23H17Br2NO5/c1-2-29-14-7-9-16(10-8-14)30-15-5-3-13(4-6-15)19-12-26-23(31-19)17-11-18(27)22(28)21(25)20(17)24/h3-12,27-28H,2H2,1H3
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n/an/an/a 2.20n/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human PTP1B (1 to 321 residues) by surface plasmon resonance analysis


Eur J Med Chem 166: 178-185 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.057
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/an/a 3.60n/an/an/an/an/a



Helmholtz Zentrum M�nchen

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His6-tagged PTP1B catalytic domain (1 to 298 residues) expressed in Escherichia coli strain Rosetta2 (DE3) asses...


J Med Chem 61: 11144-11157 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01224
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50518208
PNG
(CHEMBL4592897)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C79H134N20O20/c1-9-12-13-14-15-16-17-18-19-20-21-22-26-33-60(101)98-66(48(7)11-3)77(119)89-49(8)68(110)91-53(34-37-59(80)100)70(112)94-55(36-39-63(105)106)72(114)97-57(42-46(4)5)74(116)93-51(31-27-40-86-78(82)83)69(111)92-52(32-28-41-87-79(84)85)73(115)99-65(47(6)10-2)76(118)88-45-61(102)90-58(44-64(107)108)75(117)95-54(35-38-62(103)104)71(113)96-56(67(81)109)43-50-29-24-23-25-30-50/h23-25,29-30,46-49,51-58,65-66H,9-22,26-28,31-45H2,1-8H3,(H2,80,100)(H2,81,109)(H,88,118)(H,89,119)(H,90,102)(H,91,110)(H,92,111)(H,93,116)(H,94,112)(H,95,117)(H,96,113)(H,97,114)(H,98,101)(H,99,115)(H,103,104)(H,105,106)(H,107,108)(H4,82,83,86)(H4,84,85,87)/t47-,48-,49-,51-,52-,53-,54-,55-,56-,57-,58-,65-,66-/m0/s1
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n/an/an/a 8.40n/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal poly histidine-tagged PTP1B (Glu2 to Asn321 residues) expressed in Escherichia coli by surface plasm...


Bioorg Med Chem Lett 29: 244-247 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.047
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50518206
PNG
(CHEMBL4557598)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O
Show InChI InChI=1S/C89H138N26O25/c1-12-44(6)70(85(138)100-42-66(119)104-63(40-69(124)125)83(136)109-58(30-33-68(122)123)78(131)111-60(37-50-22-16-15-17-23-50)82(135)112-62(39-65(91)118)80(133)101-47(9)73(92)126)114-79(132)55(27-21-35-98-89(95)96)106-75(128)54(26-20-34-97-88(93)94)107-81(134)59(36-43(4)5)110-77(130)57(29-32-67(120)121)108-76(129)56(28-31-64(90)117)105-74(127)48(10)102-86(139)72(46(8)14-3)115-84(137)61(38-51-41-99-53-25-19-18-24-52(51)53)113-87(140)71(45(7)13-2)103-49(11)116/h15-19,22-25,41,43-48,54-63,70-72,99H,12-14,20-21,26-40,42H2,1-11H3,(H2,90,117)(H2,91,118)(H2,92,126)(H,100,138)(H,101,133)(H,102,139)(H,103,116)(H,104,119)(H,105,127)(H,106,128)(H,107,134)(H,108,129)(H,109,136)(H,110,130)(H,111,131)(H,112,135)(H,113,140)(H,114,132)(H,115,137)(H,120,121)(H,122,123)(H,124,125)(H4,93,94,97)(H4,95,96,98)/t44-,45-,46-,47-,48-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,70-,71-,72-/m0/s1
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n/an/an/a 27n/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal poly histidine-tagged PTP1B (Glu2 to Asn321 residues) expressed in Escherichia coli by surface plasm...


Bioorg Med Chem Lett 29: 244-247 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.047
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/an/a 59n/an/an/an/an/a



Helmholtz Zentrum M�nchen

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His6-tagged PTP1B catalytic domain (1 to 298 residues) expressed in Escherichia coli strain Rosetta2 (DE3) asses...


J Med Chem 61: 11144-11157 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01224
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50518207
PNG
(CHEMBL4446033)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C82H127N23O22/c1-11-42(6)65(78(125)92-40-61(108)95-59(38-64(113)114)76(123)100-54(28-31-62(109)110)72(119)101-56(68(84)115)36-47-21-15-14-16-22-47)104-74(121)52(26-20-34-90-82(87)88)97-70(117)51(25-19-33-89-81(85)86)98-75(122)57(35-41(4)5)102-73(120)55(29-32-63(111)112)99-71(118)53(27-30-60(83)107)96-69(116)45(9)93-79(126)67(44(8)13-3)105-77(124)58(37-48-39-91-50-24-18-17-23-49(48)50)103-80(127)66(43(7)12-2)94-46(10)106/h14-18,21-24,39,41-45,51-59,65-67,91H,11-13,19-20,25-38,40H2,1-10H3,(H2,83,107)(H2,84,115)(H,92,125)(H,93,126)(H,94,106)(H,95,108)(H,96,116)(H,97,117)(H,98,122)(H,99,118)(H,100,123)(H,101,119)(H,102,120)(H,103,127)(H,104,121)(H,105,124)(H,109,110)(H,111,112)(H,113,114)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45-,51-,52-,53-,54-,55-,56-,57-,58-,59-,65-,66-,67-/m0/s1
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n/an/an/a 128n/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal poly histidine-tagged PTP1B (Glu2 to Asn321 residues) expressed in Escherichia coli by surface plasm...


Bioorg Med Chem Lett 29: 244-247 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.047
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM48319
PNG
(4-amino-2-hydroxy-benzoic acid | 4-amino-2-hydroxy...)
Show SMILES Nc1ccc(C(O)=O)c(O)c1
Show InChI InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
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n/an/an/a 1.20E+3n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant of the compound against protein tyrosine phosphatase PTB1B receptor was determined


J Med Chem 46: 4232-5 (2003)


Article DOI: 10.1021/jm034122o
BindingDB Entry DOI: 10.7270/Q2BP0264
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/an/a 6.08E+3n/an/an/an/an/a



Helmholtz Zentrum M�nchen

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His6-tagged PTP1B catalytic domain (1 to 298 residues) expressed in Escherichia coli strain Rosetta2 (DE3) by sw...


J Med Chem 61: 11144-11157 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01224
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50098803
PNG
(CHEMBL3329937)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CN)C(C)(C)C)[C@@H](C)CC)C(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1[C@@H](CSC1(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
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n/an/an/a 9.00E+3n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to PTP1B (unknown origin)


J Med Chem 57: 7792-7 (2014)


Article DOI: 10.1021/jm500743t
BindingDB Entry DOI: 10.7270/Q21G0P1G
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM13952
PNG
(2-(Naphthalen-1-yloxalylamino)benzoic Acid | 2-(na...)
Show SMILES OC(=O)C(=O)N(c1ccccc1C(O)=O)c1cccc2ccccc12
Show InChI InChI=1S/C19H13NO5/c21-17(19(24)25)20(16-10-4-3-9-14(16)18(22)23)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,24,25)
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n/an/an/a 2.60E+4n/an/an/an/an/a



Sunesis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Dissociation constant for Protein-tyrosine phosphatase 1B


J Med Chem 47: 3463-82 (2004)


Article DOI: 10.1021/jm040031v
BindingDB Entry DOI: 10.7270/Q2NC61ZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM13951
PNG
(2-[(2,3-Dimethylphenyl)oxalylamino]benzoic acid | ...)
Show SMILES Cc1cccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c1C
Show InChI InChI=1S/C17H15NO5/c1-10-6-5-9-13(11(10)2)18(15(19)17(22)23)14-8-4-3-7-12(14)16(20)21/h3-9H,1-2H3,(H,20,21)(H,22,23)
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n/an/an/a 1.00E+5n/an/an/an/an/a



Sunesis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Dissociation constant for Protein-tyrosine phosphatase 1B


J Med Chem 47: 3463-82 (2004)


Article DOI: 10.1021/jm040031v
BindingDB Entry DOI: 10.7270/Q2NC61ZJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50133281
PNG
(5-(4-Bromo-phenyl)-isoxazole-3-carboxylic acid | C...)
Show SMILES OC(=O)c1cc(on1)-c1ccc(Br)cc1
Show InChI InChI=1S/C10H6BrNO3/c11-7-3-1-6(2-4-7)9-5-8(10(13)14)12-15-9/h1-5H,(H,13,14)
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n/an/an/a 8.00E+5n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant of the compound against Protein-tyrosine phosphatase 1B receptor was determined


J Med Chem 46: 4232-5 (2003)


Article DOI: 10.1021/jm034122o
BindingDB Entry DOI: 10.7270/Q2BP0264
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50133281
PNG
(5-(4-Bromo-phenyl)-isoxazole-3-carboxylic acid | C...)
Show SMILES OC(=O)c1cc(on1)-c1ccc(Br)cc1
Show InChI InChI=1S/C10H6BrNO3/c11-7-3-1-6(2-4-7)9-5-8(10(13)14)12-15-9/h1-5H,(H,13,14)
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n/an/an/a 8.00E+5n/an/an/an/an/a



Sunesis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Dissociation constant for Protein-tyrosine phosphatase 1B


J Med Chem 47: 3463-82 (2004)


Article DOI: 10.1021/jm040031v
BindingDB Entry DOI: 10.7270/Q2NC61ZJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131549
PNG
(4-Amino-3-bromo-5-cyano-2-hydroxy-benzoic acid | C...)
Show SMILES Nc1c(Br)c(O)c(cc1C#N)C(O)=O
Show InChI InChI=1S/C8H5BrN2O3/c9-5-6(11)3(2-10)1-4(7(5)12)8(13)14/h1,12H,11H2,(H,13,14)
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n/an/an/a 9.10E+5n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Protein-tyrosine phosphatase 1B (PTP 1B) site 2 Ligands were identified using [13C]-labeled protein and their Dissociation Constants were determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50149218
PNG
(Benzo[b]thiophene-2-carboxylic acid | CHEMBL312607)
Show SMILES OC(=O)c1cc2ccccc2s1
Show InChI InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
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n/an/an/a>1.00E+6n/an/an/an/an/a



Sunesis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Dissociation constant for Protein-tyrosine phosphatase 1B


J Med Chem 47: 3463-82 (2004)


Article DOI: 10.1021/jm040031v
BindingDB Entry DOI: 10.7270/Q2NC61ZJ
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM48319
PNG
(4-amino-2-hydroxy-benzoic acid | 4-amino-2-hydroxy...)
Show SMILES Nc1ccc(C(O)=O)c(O)c1
Show InChI InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
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n/an/an/a 1.20E+6n/an/an/an/an/a



Sunesis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Dissociation constant for Protein-tyrosine phosphatase 1B


J Med Chem 47: 3463-82 (2004)


Article DOI: 10.1021/jm040031v
BindingDB Entry DOI: 10.7270/Q2NC61ZJ
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM48319
PNG
(4-amino-2-hydroxy-benzoic acid | 4-amino-2-hydroxy...)
Show SMILES Nc1ccc(C(O)=O)c(O)c1
Show InChI InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
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n/an/an/a 1.20E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Protein-tyrosine phosphatase 1B (PTP 1B) site 2 Ligands were identified using [13C]-labeled protein and their Dissociation Constants were determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131554
PNG
(5-Hydroxy-6,8-dimethyl-quinoline-2-carboxylic acid...)
Show SMILES Cc1cc(C)c2nc(ccc2c1O)C(O)=O
Show InChI InChI=1S/C12H11NO3/c1-6-5-7(2)11(14)8-3-4-9(12(15)16)13-10(6)8/h3-5,14H,1-2H3,(H,15,16)
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n/an/an/a 1.56E+7n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Protein-tyrosine phosphatase 1B (PTP 1B) site 2 Ligands were identified using [13C]-labeled protein and their Dissociation Constants were determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair