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Compile Data Set for Download or QSAR

Found 18 hits with Last Name = 'burke' and Initial = 'pj'   
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
Carboxypeptidase G2


(Pseudomonas aeruginosa)
BDBM50074672
PNG
((R)-2-(4-Methoxy-phenylsulfanylcarbonylamino)-pent...)
Show SMILES COc1ccc(SC(=O)N[C@H](CCC(O)=O)C(O)=O)cc1
Show InChI InChI=1S/C13H15NO6S/c1-20-8-2-4-9(5-3-8)21-13(19)14-10(12(17)18)6-7-11(15)16/h2-5,10H,6-7H2,1H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m1/s1
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300n/an/an/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibitory activity against bacterial carboxypeptidase G2 by Dixon plot assay


J Med Chem 42: 951-6 (1999)


Article DOI: 10.1021/jm990004i
BindingDB Entry DOI: 10.7270/Q2J965KN
More data for this
Ligand-Target Pair
Carboxypeptidase G2


(Pseudomonas aeruginosa)
BDBM50074680
PNG
(2-p-Tolylsulfanylcarbonylamino-pentanedioic acid |...)
Show SMILES Cc1ccc(SC(=O)NC(CCC(O)=O)C(O)=O)cc1
Show InChI InChI=1S/C13H15NO5S/c1-8-2-4-9(5-3-8)20-13(19)14-10(12(17)18)6-7-11(15)16/h2-5,10H,6-7H2,1H3,(H,14,19)(H,15,16)(H,17,18)
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1.05E+3n/an/an/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibitory activity against bacterial carboxypeptidase G2 by Dixon plot assay


J Med Chem 42: 951-6 (1999)


Article DOI: 10.1021/jm990004i
BindingDB Entry DOI: 10.7270/Q2J965KN
More data for this
Ligand-Target Pair
Carboxypeptidase G2


(Pseudomonas aeruginosa)
BDBM50074674
PNG
(2-(3-Methoxy-phenylsulfanylcarbonylamino)-pentaned...)
Show SMILES COc1cccc(SC(=O)NC(CCC(O)=O)C(O)=O)c1
Show InChI InChI=1S/C13H15NO6S/c1-20-8-3-2-4-9(7-8)21-13(19)14-10(12(17)18)5-6-11(15)16/h2-4,7,10H,5-6H2,1H3,(H,14,19)(H,15,16)(H,17,18)
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1.07E+3n/an/an/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibitory activity against bacterial carboxypeptidase G2 by Dixon plot assay


J Med Chem 42: 951-6 (1999)


Article DOI: 10.1021/jm990004i
BindingDB Entry DOI: 10.7270/Q2J965KN
More data for this
Ligand-Target Pair
Carboxypeptidase G2


(Pseudomonas aeruginosa)
BDBM50074673
PNG
(2-(3-Amino-phenylsulfanylcarbonylamino)-pentanedio...)
Show SMILES Nc1cccc(SC(=O)NC(CCC(O)=O)C(O)=O)c1
Show InChI InChI=1S/C12H14N2O5S/c13-7-2-1-3-8(6-7)20-12(19)14-9(11(17)18)4-5-10(15)16/h1-3,6,9H,4-5,13H2,(H,14,19)(H,15,16)(H,17,18)
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2.50E+3n/an/an/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibitory activity against bacterial carboxypeptidase G2 by Dixon plot assay


J Med Chem 42: 951-6 (1999)


Article DOI: 10.1021/jm990004i
BindingDB Entry DOI: 10.7270/Q2J965KN
More data for this
Ligand-Target Pair
Carboxypeptidase G2


(Pseudomonas aeruginosa)
BDBM50074679
PNG
(2-(4-Amino-phenylsulfanylcarbonylamino)-pentanedio...)
Show SMILES Nc1ccc(SC(=O)NC(CCC(O)=O)C(O)=O)cc1
Show InChI InChI=1S/C12H14N2O5S/c13-7-1-3-8(4-2-7)20-12(19)14-9(11(17)18)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,19)(H,15,16)(H,17,18)
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5.80E+3n/an/an/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibitory activity against bacterial carboxypeptidase G2 by Dixon plot assay


J Med Chem 42: 951-6 (1999)


Article DOI: 10.1021/jm990004i
BindingDB Entry DOI: 10.7270/Q2J965KN
More data for this
Ligand-Target Pair
Carboxypeptidase G2


(Pseudomonas aeruginosa)
BDBM50074678
PNG
(2-(1-Oxy-pyridin-4-ylsulfanylcarbonylamino)-pentan...)
Show SMILES OC(=O)CCC(NC(=O)Sc1cc[n+]([O-])cc1)C(O)=O
Show InChI InChI=1S/C11H12N2O6S/c14-9(15)2-1-8(10(16)17)12-11(18)20-7-3-5-13(19)6-4-7/h3-6,8H,1-2H2,(H,12,18)(H,14,15)(H,16,17)
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1.65E+5n/an/an/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibitory activity against bacterial carboxypeptidase G2 by Dixon plot assay


J Med Chem 42: 951-6 (1999)


Article DOI: 10.1021/jm990004i
BindingDB Entry DOI: 10.7270/Q2J965KN
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50411320
PNG
(CHEMBL222694)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO\N=C\c2ccc(O)c(c2)C(=O)NCN[C@H]2C[C@H](O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO)O[C@@H](C)[C@H]2O)cc1)c1ccccc1
Show InChI InChI=1S/C67H74N4O18/c1-5-46(41-10-7-6-8-11-41)56(42-15-19-44(73)20-16-42)43-17-21-45(22-18-43)86-27-25-71(3)24-26-84-28-29-85-30-31-87-70-36-40-14-23-51(74)48(32-40)66(81)69-38-68-50-33-55(88-39(2)61(50)76)89-53-35-67(82,54(75)37-72)34-49-58(53)65(80)60-59(63(49)78)62(77)47-12-9-13-52(83-4)57(47)64(60)79/h6-23,32,36,39,50,53,55,61,68,72-74,76,78,80,82H,5,24-31,33-35,37-38H2,1-4H3,(H,69,81)/b56-46+,70-36+/t39-,50-,53-,55-,61+,67-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of MDA-MB-231 cells containing antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50411320
PNG
(CHEMBL222694)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO\N=C\c2ccc(O)c(c2)C(=O)NCN[C@H]2C[C@H](O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO)O[C@@H](C)[C@H]2O)cc1)c1ccccc1
Show InChI InChI=1S/C67H74N4O18/c1-5-46(41-10-7-6-8-11-41)56(42-15-19-44(73)20-16-42)43-17-21-45(22-18-43)86-27-25-71(3)24-26-84-28-29-85-30-31-87-70-36-40-14-23-51(74)48(32-40)66(81)69-38-68-50-33-55(88-39(2)61(50)76)89-53-35-67(82,54(75)37-72)34-49-58(53)65(80)60-59(63(49)78)62(77)47-12-9-13-52(83-4)57(47)64(60)79/h6-23,32,36,39,50,53,55,61,68,72-74,76,78,80,82H,5,24-31,33-35,37-38H2,1-4H3,(H,69,81)/b56-46+,70-36+/t39-,50-,53-,55-,61+,67-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of MCF7 cells expressing ER and antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50411320
PNG
(CHEMBL222694)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO\N=C\c2ccc(O)c(c2)C(=O)NCN[C@H]2C[C@H](O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO)O[C@@H](C)[C@H]2O)cc1)c1ccccc1
Show InChI InChI=1S/C67H74N4O18/c1-5-46(41-10-7-6-8-11-41)56(42-15-19-44(73)20-16-42)43-17-21-45(22-18-43)86-27-25-71(3)24-26-84-28-29-85-30-31-87-70-36-40-14-23-51(74)48(32-40)66(81)69-38-68-50-33-55(88-39(2)61(50)76)89-53-35-67(82,54(75)37-72)34-49-58(53)65(80)60-59(63(49)78)62(77)47-12-9-13-52(83-4)57(47)64(60)79/h6-23,32,36,39,50,53,55,61,68,72-74,76,78,80,82H,5,24-31,33-35,37-38H2,1-4H3,(H,69,81)/b56-46+,70-36+/t39-,50-,53-,55-,61+,67-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of MDA-MB-435 cells containing antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50411319
PNG
(CHEMBL266892)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NCNC(=O)c6ccccc6O)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Show InChI InChI=1S/C35H36N2O13/c1-15-29(41)19(36-14-37-34(46)16-6-3-4-8-20(16)39)10-24(49-15)50-22-12-35(47,23(40)13-38)11-18-26(22)33(45)28-27(31(18)43)30(42)17-7-5-9-21(48-2)25(17)32(28)44/h3-9,15,19,22,24,29,36,38-39,41,43,45,47H,10-14H2,1-2H3,(H,37,46)/t15-,19-,22-,24-,29+,35-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of MDA-MB-435 cells containing antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50411320
PNG
(CHEMBL222694)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO\N=C\c2ccc(O)c(c2)C(=O)NCN[C@H]2C[C@H](O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO)O[C@@H](C)[C@H]2O)cc1)c1ccccc1
Show InChI InChI=1S/C67H74N4O18/c1-5-46(41-10-7-6-8-11-41)56(42-15-19-44(73)20-16-42)43-17-21-45(22-18-43)86-27-25-71(3)24-26-84-28-29-85-30-31-87-70-36-40-14-23-51(74)48(32-40)66(81)69-38-68-50-33-55(88-39(2)61(50)76)89-53-35-67(82,54(75)37-72)34-49-58(53)65(80)60-59(63(49)78)62(77)47-12-9-13-52(83-4)57(47)64(60)79/h6-23,32,36,39,50,53,55,61,68,72-74,76,78,80,82H,5,24-31,33-35,37-38H2,1-4H3,(H,69,81)/b56-46+,70-36+/t39-,50-,53-,55-,61+,67-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of multidrug resistant MCF7/Adr cells containing antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50411319
PNG
(CHEMBL266892)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NCNC(=O)c6ccccc6O)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Show InChI InChI=1S/C35H36N2O13/c1-15-29(41)19(36-14-37-34(46)16-6-3-4-8-20(16)39)10-24(49-15)50-22-12-35(47,23(40)13-38)11-18-26(22)33(45)28-27(31(18)43)30(42)17-7-5-9-21(48-2)25(17)32(28)44/h3-9,15,19,22,24,29,36,38-39,41,43,45,47H,10-14H2,1-2H3,(H,37,46)/t15-,19-,22-,24-,29+,35-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of MCF7 cells expressing ER and antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50411319
PNG
(CHEMBL266892)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NCNC(=O)c6ccccc6O)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Show InChI InChI=1S/C35H36N2O13/c1-15-29(41)19(36-14-37-34(46)16-6-3-4-8-20(16)39)10-24(49-15)50-22-12-35(47,23(40)13-38)11-18-26(22)33(45)28-27(31(18)43)30(42)17-7-5-9-21(48-2)25(17)32(28)44/h3-9,15,19,22,24,29,36,38-39,41,43,45,47H,10-14H2,1-2H3,(H,37,46)/t15-,19-,22-,24-,29+,35-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of MDA-MB-231 cells containing antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM22984
PNG
((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of MDA-MB-435 cells containing antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM22984
PNG
((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of MCF7 cells expressing ER and antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM22984
PNG
((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of MDA-MB-231 cells containing antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50411319
PNG
(CHEMBL266892)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NCNC(=O)c6ccccc6O)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Show InChI InChI=1S/C35H36N2O13/c1-15-29(41)19(36-14-37-34(46)16-6-3-4-8-20(16)39)10-24(49-15)50-22-12-35(47,23(40)13-38)11-18-26(22)33(45)28-27(31(18)43)30(42)17-7-5-9-21(48-2)25(17)32(28)44/h3-9,15,19,22,24,29,36,38-39,41,43,45,47H,10-14H2,1-2H3,(H,37,46)/t15-,19-,22-,24-,29+,35-/m0/s1
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Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of multidrug resistant MCF7/Adr cells containing antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM22984
PNG
((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
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Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of multidrug resistant MCF7/Adr cells containing antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair