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Compile Data Set for Download or QSAR

Found 111 hits with Last Name = 'pomper' and Initial = 'mg'   
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
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50246899
PNG
((S)-2-(3-((S)-1-carboxy-5-(4-iodobenzamido)pentyl)...)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H24IN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by radiometric assay


J Med Chem 51: 7933-43 (2008)


Article DOI: 10.1021/jm801055h
BindingDB Entry DOI: 10.7270/Q2RV0NKJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50246899
PNG
((S)-2-(3-((S)-1-carboxy-5-(4-iodobenzamido)pentyl)...)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H24IN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by fluorescence-based assay


J Med Chem 51: 7933-43 (2008)


Article DOI: 10.1021/jm801055h
BindingDB Entry DOI: 10.7270/Q2RV0NKJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50246934
PNG
((S)-2-(3-((S)-1-carboxy-5-(4-fluorobenzamido)penty...)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H24FN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1
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0.194n/an/an/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by fluorescence-based assay


J Med Chem 51: 7933-43 (2008)


Article DOI: 10.1021/jm801055h
BindingDB Entry DOI: 10.7270/Q2RV0NKJ
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298756
PNG
((5S,8S,11S,14S,17R)-11-(4-aminobutyl)-5,8-bis(hydr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)OCc1ccccc1)B(O)O |r|
Show InChI InChI=1S/C32H55BN6O10/c1-20(2)15-24(29(43)38-27(33(47)48)16-21(3)4)36-28(42)23(13-9-10-14-34)35-30(44)25(17-40)37-31(45)26(18-41)39(5)32(46)49-19-22-11-7-6-8-12-22/h6-8,11-12,20-21,23-27,40-41,47-48H,9-10,13-19,34H2,1-5H3,(H,35,44)(H,36,42)(H,37,45)(H,38,43)/t23-,24-,25-,26-,27-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50246934
PNG
((S)-2-(3-((S)-1-carboxy-5-(4-fluorobenzamido)penty...)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H24FN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1
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0.256n/an/an/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by radiometric assay


J Med Chem 51: 7933-43 (2008)


Article DOI: 10.1021/jm801055h
BindingDB Entry DOI: 10.7270/Q2RV0NKJ
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50246935
PNG
((S)-2-(3-((S)-1-carboxy-5-(3-iodonicotinamido)pent...)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1cncc(I)c1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C18H23IN4O8/c19-11-7-10(8-20-9-11)15(26)21-6-2-1-3-12(16(27)28)22-18(31)23-13(17(29)30)4-5-14(24)25/h7-9,12-13H,1-6H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t12-,13-/m0/s1
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0.351n/an/an/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by radiometric assay


J Med Chem 51: 7933-43 (2008)


Article DOI: 10.1021/jm801055h
BindingDB Entry DOI: 10.7270/Q2RV0NKJ
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50246935
PNG
((S)-2-(3-((S)-1-carboxy-5-(3-iodonicotinamido)pent...)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1cncc(I)c1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C18H23IN4O8/c19-11-7-10(8-20-9-11)15(26)21-6-2-1-3-12(16(27)28)22-18(31)23-13(17(29)30)4-5-14(24)25/h7-9,12-13H,1-6H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t12-,13-/m0/s1
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0.557n/an/an/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by fluorescence-based assay


J Med Chem 51: 7933-43 (2008)


Article DOI: 10.1021/jm801055h
BindingDB Entry DOI: 10.7270/Q2RV0NKJ
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50304738
PNG
(2-(3-((S)-1-carboxy-3-methylbutyl)ureido)pentanedi...)
Show SMILES CC(C)C[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C12H20N2O7/c1-6(2)5-8(11(19)20)14-12(21)13-7(10(17)18)3-4-9(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H2,13,14,21)/t7-,8-/m0/s1
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0.75n/an/an/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Inhibition of human cloned glutamate carboxypeptidase 2


Bioorg Med Chem Lett 20: 392-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.061
BindingDB Entry DOI: 10.7270/Q2SN092X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298754
PNG
((5S,8S,11S,14S,17R)-11-(4-aminobutyl)-5,8-bis(hydr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)B(O)O |r|
Show InChI InChI=1S/C32H55BN6O10/c1-20(2)15-23(28(42)38-27(33(47)48)16-21(3)4)35-30(44)26(13-9-10-14-34)39(5)31(45)25(18-41)36-29(43)24(17-40)37-32(46)49-19-22-11-7-6-8-12-22/h6-8,11-12,20-21,23-27,40-41,47-48H,9-10,13-19,34H2,1-5H3,(H,35,44)(H,36,43)(H,37,46)(H,38,42)/t23-,24-,25-,26-,27-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298760
PNG
(CHEMBL574766 | benzyl(2S,5S,8S,11S,14S)-8-(4-amino...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C=O |r|
Show InChI InChI=1S/C32H52N6O9/c1-4-5-13-24(28(42)34-23(17-39)16-21(2)3)35-29(43)25(14-9-10-15-33)36-30(44)26(18-40)37-31(45)27(19-41)38-32(46)47-20-22-11-7-6-8-12-22/h6-8,11-12,17,21,23-27,40-41H,4-5,9-10,13-16,18-20,33H2,1-3H3,(H,34,42)(H,35,43)(H,36,44)(H,37,45)(H,38,46)/t23-,24-,25-,26-,27-/m0/s1
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3.60n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298738
PNG
(CHEMBL583783 | benzyl(2S,5S,8S,11S,14S)-8-(3-amino...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C31H48N6O10/c1-18(2)12-21(14-38)33-28(43)23(13-19(3)4)35-27(42)22(10-11-26(32)41)34-29(44)24(15-39)36-30(45)25(16-40)37-31(46)47-17-20-8-6-5-7-9-20/h5-9,14,18-19,21-25,39-40H,10-13,15-17H2,1-4H3,(H2,32,41)(H,33,43)(H,34,44)(H,35,42)(H,36,45)(H,37,46)/t21-,22-,23-,24-,25-/m0/s1
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3.90n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298761
PNG
(CHEMBL574788 | benzyl(2S,5S,8S,11S,14S)-8-(4-amino...)
Show SMILES CCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C=O |r|
Show InChI InChI=1S/C31H50N6O9/c1-4-10-23(27(41)33-22(16-38)15-20(2)3)34-28(42)24(13-8-9-14-32)35-29(43)25(17-39)36-30(44)26(18-40)37-31(45)46-19-21-11-6-5-7-12-21/h5-7,11-12,16,20,22-26,39-40H,4,8-10,13-15,17-19,32H2,1-3H3,(H,33,41)(H,34,42)(H,35,43)(H,36,44)(H,37,45)/t22-,23-,24-,25-,26-/m0/s1
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4.40n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50304731
PNG
((S)-2-(3-((S)-1-Carboxy-2-(furan-2-yl)ethyl)ureido...)
Show SMILES OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](Cc1ccco1)C(O)=O |r|
Show InChI InChI=1S/C21H24IN3O7/c22-14-8-6-13(7-9-14)18(26)23-10-2-1-5-16(19(27)28)24-21(31)25-17(20(29)30)12-15-4-3-11-32-15/h3-4,6-9,11,16-17H,1-2,5,10,12H2,(H,23,26)(H,27,28)(H,29,30)(H2,24,25,31)/t16-,17-/m0/s1
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5.30n/an/an/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Inhibition of human cloned glutamate carboxypeptidase 2


Bioorg Med Chem Lett 20: 392-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.061
BindingDB Entry DOI: 10.7270/Q2SN092X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50304722
PNG
((S)-2-(3-((S)-1-Carboxybut-3-ynyl)ureido)-6-(4-iod...)
Show SMILES OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](CC#C)C(O)=O |r|
Show InChI InChI=1S/C19H22IN3O6/c1-2-5-14(17(25)26)22-19(29)23-15(18(27)28)6-3-4-11-21-16(24)12-7-9-13(20)10-8-12/h1,7-10,14-15H,3-6,11H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1
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5.30n/an/an/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Inhibition of human cloned glutamate carboxypeptidase 2


Bioorg Med Chem Lett 20: 392-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.061
BindingDB Entry DOI: 10.7270/Q2SN092X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298757
PNG
((5S,8S,11S,14S,17R)-11-(4-aminobutyl)-5,8-bis(hydr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)OCc1ccccc1)B(O)O |r|
Show InChI InChI=1S/C33H57BN6O10/c1-21(2)16-24(29(43)38-28(34(48)49)17-22(3)4)36-30(44)26(14-10-11-15-35)39(5)32(46)25(18-41)37-31(45)27(19-42)40(6)33(47)50-20-23-12-8-7-9-13-23/h7-9,12-13,21-22,24-28,41-42,48-49H,10-11,14-20,35H2,1-6H3,(H,36,44)(H,37,45)(H,38,43)/t24-,25-,26-,27-,28-/m0/s1
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5.60n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298762
PNG
(CHEMBL574924 | benzyl(2S,5S,8S,11S,14S)-8-(4-amino...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C32H52N6O9/c1-20(2)14-23(16-39)34-29(43)25(15-21(3)4)36-28(42)24(12-8-9-13-33)35-30(44)26(17-40)37-31(45)27(18-41)38-32(46)47-19-22-10-6-5-7-11-22/h5-7,10-11,16,20-21,23-27,40-41H,8-9,12-15,17-19,33H2,1-4H3,(H,34,43)(H,35,44)(H,36,42)(H,37,45)(H,38,46)/t23-,24-,25-,26-,27-/m0/s1
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6.5n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298739
PNG
(CHEMBL583784 | benzyl(2S,5S,8S,11S,14S)-14-formyl-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C=O |r|
Show InChI InChI=1S/C31H49N5O9S/c1-19(2)13-22(15-37)32-28(41)24(14-20(3)4)34-27(40)23(11-12-46-5)33-29(42)25(16-38)35-30(43)26(17-39)36-31(44)45-18-21-9-7-6-8-10-21/h6-10,15,19-20,22-26,38-39H,11-14,16-18H2,1-5H3,(H,32,41)(H,33,42)(H,34,40)(H,35,43)(H,36,44)/t22-,23-,24-,25-,26-/m0/s1
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7.5n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298740
PNG
(CHEMBL574324 | benzyl(2S,5S,8S,11S,14S)-14-formyl-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C30H47N5O10/c1-18(2)12-21(14-37)31-27(41)23(13-19(3)4)33-26(40)22(10-11-36)32-28(42)24(15-38)34-29(43)25(16-39)35-30(44)45-17-20-8-6-5-7-9-20/h5-9,14,18-19,21-25,36,38-39H,10-13,15-17H2,1-4H3,(H,31,41)(H,32,42)(H,33,40)(H,34,43)(H,35,44)/t21-,22-,23-,24-,25-/m0/s1
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8.80n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50304751
PNG
((S)-2-(3-((S)-1-Carboxybut-3-enyl)ureido)-6-(4-iod...)
Show SMILES OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](CC=C)C(O)=O |r|
Show InChI InChI=1S/C19H24IN3O6/c1-2-5-14(17(25)26)22-19(29)23-15(18(27)28)6-3-4-11-21-16(24)12-7-9-13(20)10-8-12/h2,7-10,14-15H,1,3-6,11H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1
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11n/an/an/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Inhibition of human cloned glutamate carboxypeptidase 2


Bioorg Med Chem Lett 20: 392-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.061
BindingDB Entry DOI: 10.7270/Q2SN092X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298714
PNG
(CHEMBL574925 | benzyl(2S,5S,8S,11S,14S)-8-(4-amino...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C35H50N6O9/c1-23(2)17-26(19-42)37-32(46)28(18-24-11-5-3-6-12-24)39-31(45)27(15-9-10-16-36)38-33(47)29(20-43)40-34(48)30(21-44)41-35(49)50-22-25-13-7-4-8-14-25/h3-8,11-14,19,23,26-30,43-44H,9-10,15-18,20-22,36H2,1-2H3,(H,37,46)(H,38,47)(H,39,45)(H,40,48)(H,41,49)/t26-,27-,28-,29-,30-/m0/s1
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11.9n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298715
PNG
(CHEMBL575847 | benzyl(2S,5S,8S,11S,14S)-8-(4-amino...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C31H50N6O10S/c1-20(2)15-22(16-38)33-27(41)24(12-14-48(3)46)35-28(42)23(11-7-8-13-32)34-29(43)25(17-39)36-30(44)26(18-40)37-31(45)47-19-21-9-5-4-6-10-21/h4-6,9-10,16,20,22-26,39-40H,7-8,11-15,17-19,32H2,1-3H3,(H,33,41)(H,34,43)(H,35,42)(H,36,44)(H,37,45)/t22-,23-,24-,25-,26-,48?/m0/s1
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12.8n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298741
PNG
(CHEMBL574931 | benzyl(2S,5S,8S,11S,14S)-7-cyclohex...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C1CCCCC1)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C35H55N5O9/c1-22(2)16-26(18-41)36-32(45)28(17-23(3)4)37-31(44)24(5)40(27-14-10-7-11-15-27)34(47)30(20-43)38-33(46)29(19-42)39-35(48)49-21-25-12-8-6-9-13-25/h6,8-9,12-13,18,22-24,26-30,42-43H,7,10-11,14-17,19-21H2,1-5H3,(H,36,45)(H,37,44)(H,38,46)(H,39,48)/t24-,26-,28-,29-,30-/m0/s1
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13.1n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298716
PNG
(CHEMBL574792 | benzyl(2S,5S,8S,11S,14S)-8-(4-amino...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C35H50N6O10/c1-22(2)16-25(18-42)37-32(47)28(17-23-11-13-26(45)14-12-23)39-31(46)27(10-6-7-15-36)38-33(48)29(19-43)40-34(49)30(20-44)41-35(50)51-21-24-8-4-3-5-9-24/h3-5,8-9,11-14,18,22,25,27-30,43-45H,6-7,10,15-17,19-21,36H2,1-2H3,(H,37,47)(H,38,48)(H,39,46)(H,40,49)(H,41,50)/t25-,27-,28-,29-,30-/m0/s1
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13.1n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298717
PNG
(CHEMBL574845 | benzyl(2S,5S,8S,11S,14S)-8-(4-amino...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C=O |r|
Show InChI InChI=1S/C31H50N6O9S/c1-20(2)15-22(16-38)33-27(41)24(12-14-47-3)35-28(42)23(11-7-8-13-32)34-29(43)25(17-39)36-30(44)26(18-40)37-31(45)46-19-21-9-5-4-6-10-21/h4-6,9-10,16,20,22-26,39-40H,7-8,11-15,17-19,32H2,1-3H3,(H,33,41)(H,34,43)(H,35,42)(H,36,44)(H,37,45)/t22-,23-,24-,25-,26-/m0/s1
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13.7n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50304735
PNG
((S)-2-(3-((S)-1-Carboxy-2-(thiazol-4-yl)ethyl)urei...)
Show SMILES OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](Cc1cscn1)C(O)=O |r|
Show InChI InChI=1S/C20H23IN4O6S/c21-13-6-4-12(5-7-13)17(26)22-8-2-1-3-15(18(27)28)24-20(31)25-16(19(29)30)9-14-10-32-11-23-14/h4-7,10-11,15-16H,1-3,8-9H2,(H,22,26)(H,27,28)(H,29,30)(H2,24,25,31)/t15-,16-/m0/s1
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16.1n/an/an/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Inhibition of human cloned glutamate carboxypeptidase 2


Bioorg Med Chem Lett 20: 392-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.061
BindingDB Entry DOI: 10.7270/Q2SN092X
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50304732
PNG
((S)-2-(3-((S)-1-Carboxy-2-(thiophen-2-yl)ethyl)ure...)
Show SMILES OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](Cc1cccs1)C(O)=O |r|
Show InChI InChI=1S/C21H24IN3O6S/c22-14-8-6-13(7-9-14)18(26)23-10-2-1-5-16(19(27)28)24-21(31)25-17(20(29)30)12-15-4-3-11-32-15/h3-4,6-9,11,16-17H,1-2,5,10,12H2,(H,23,26)(H,27,28)(H,29,30)(H2,24,25,31)/t16-,17-/m0/s1
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16.2n/an/an/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Inhibition of human cloned glutamate carboxypeptidase 2


Bioorg Med Chem Lett 20: 392-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.061
BindingDB Entry DOI: 10.7270/Q2SN092X
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298742
PNG
(CHEMBL583785 | benzyl(2S,5S,8S,11S,14S)-8-(2-amino...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C30H46N6O10/c1-17(2)10-20(13-37)32-26(41)21(11-18(3)4)33-27(42)22(12-25(31)40)34-28(43)23(14-38)35-29(44)24(15-39)36-30(45)46-16-19-8-6-5-7-9-19/h5-9,13,17-18,20-24,38-39H,10-12,14-16H2,1-4H3,(H2,31,40)(H,32,41)(H,33,42)(H,34,43)(H,35,44)(H,36,45)/t20-,21-,22-,23-,24-/m0/s1
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18.2n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298718
PNG
(CHEMBL574926 | benzyl(2S,5S,8S,11S,14S)-11-((1H-im...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ncc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C32H48N8O9/c1-20(2)14-22(16-41)36-29(45)24(15-27-34-12-13-35-27)38-28(44)23(10-6-7-11-33)37-30(46)25(17-42)39-31(47)26(18-43)40-32(48)49-19-21-8-4-3-5-9-21/h3-5,8-9,12-13,16,20,22-26,42-43H,6-7,10-11,14-15,17-19,33H2,1-2H3,(H,34,35)(H,36,45)(H,37,46)(H,38,44)(H,39,47)(H,40,48)/t22-,23-,24-,25-,26-/m0/s1
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18.6n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298755
PNG
((5S,8S,11S,14S,17R)-11-(4-aminobutyl)-5,8-bis(hydr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)OCc1ccccc1)B(O)O |r|
Show InChI InChI=1S/C32H55BN6O10/c1-20(2)15-24(29(43)38-27(33(47)48)16-21(3)4)36-28(42)23(13-9-10-14-34)35-30(44)26(18-41)39(5)31(45)25(17-40)37-32(46)49-19-22-11-7-6-8-12-22/h6-8,11-12,20-21,23-27,40-41,47-48H,9-10,13-19,34H2,1-5H3,(H,35,44)(H,36,42)(H,37,46)(H,38,43)/t23-,24-,25-,26-,27-/m0/s1
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19.9n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298743
PNG
(CHEMBL573527 | benzyl(2S,5S,8S,11S,14S)-14-formyl-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C29H45N5O10/c1-17(2)10-20(12-35)30-25(39)21(11-18(3)4)31-26(40)22(13-36)32-27(41)23(14-37)33-28(42)24(15-38)34-29(43)44-16-19-8-6-5-7-9-19/h5-9,12,17-18,20-24,36-38H,10-11,13-16H2,1-4H3,(H,30,39)(H,31,40)(H,32,41)(H,33,42)(H,34,43)/t20-,21-,22-,23-,24-/m0/s1
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19.9n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298719
PNG
(CHEMBL574851 | benzyl(2S,5S,8S,11S,14S)-11-(3-amin...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C31H49N7O10/c1-19(2)14-21(15-39)34-27(43)23(11-12-26(33)42)36-28(44)22(10-6-7-13-32)35-29(45)24(16-40)37-30(46)25(17-41)38-31(47)48-18-20-8-4-3-5-9-20/h3-5,8-9,15,19,21-25,40-41H,6-7,10-14,16-18,32H2,1-2H3,(H2,33,42)(H,34,43)(H,35,45)(H,36,44)(H,37,46)(H,38,47)/t21-,22-,23-,24-,25-/m0/s1
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21.8n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50304727
PNG
((S)-2-(3-((S)-1-Carboxy-3-(methylthio)propyl)ureid...)
Show SMILES CSCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H26IN3O6S/c1-30-11-9-15(18(27)28)23-19(29)22-14(17(25)26)4-2-3-10-21-16(24)12-5-7-13(20)8-6-12/h5-8,14-15H,2-4,9-11H2,1H3,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1
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23n/an/an/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Inhibition of human cloned glutamate carboxypeptidase 2


Bioorg Med Chem Lett 20: 392-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.061
BindingDB Entry DOI: 10.7270/Q2SN092X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50304728
PNG
((S)-2-(3-((S)-4-(Acetylthio)-1-carboxybutyl)ureido...)
Show SMILES CC(=O)SCCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H28IN3O7S/c1-13(26)33-12-4-6-17(20(30)31)25-21(32)24-16(19(28)29)5-2-3-11-23-18(27)14-7-9-15(22)10-8-14/h7-10,16-17H,2-6,11-12H2,1H3,(H,23,27)(H,28,29)(H,30,31)(H2,24,25,32)/t16-,17-/m0/s1
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24.1n/an/an/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Inhibition of human cloned glutamate carboxypeptidase 2


Bioorg Med Chem Lett 20: 392-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.061
BindingDB Entry DOI: 10.7270/Q2SN092X
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298753
PNG
((3S,6S,9S,12R)-9-(3-amino-3-oxopropyl)-3,6-bis(hyd...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)N1CCOCC1)B(O)O |r|
Show InChI InChI=1S/C21H39BN6O10/c1-12(2)9-16(22(36)37)27-18(32)13(3-4-17(23)31)24-19(33)14(10-29)25-20(34)15(11-30)26-21(35)28-5-7-38-8-6-28/h12-16,29-30,36-37H,3-11H2,1-2H3,(H2,23,31)(H,24,33)(H,25,34)(H,26,35)(H,27,32)/t13-,14-,15-,16-/m0/s1
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25.3n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298744
PNG
(CHEMBL573414 | benzyl(2S,5S,8S,11S,14S)-14-formyl-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C31H49N5O10S/c1-19(2)13-22(15-37)32-28(41)24(14-20(3)4)34-27(40)23(11-12-47(5)45)33-29(42)25(16-38)35-30(43)26(17-39)36-31(44)46-18-21-9-7-6-8-10-21/h6-10,15,19-20,22-26,38-39H,11-14,16-18H2,1-5H3,(H,32,41)(H,33,42)(H,34,40)(H,35,43)(H,36,44)/t22-,23-,24-,25-,26-,47?/m0/s1
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25.9n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298752
PNG
((5S,8S,11S,14R)-11-(3-amino-3-oxopropyl)-5,8-bis(h...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)B(O)O |r|
Show InChI InChI=1S/C24H38BN5O10/c1-14(2)10-19(25(38)39)30-21(34)16(8-9-20(26)33)27-22(35)17(11-31)28-23(36)18(12-32)29-24(37)40-13-15-6-4-3-5-7-15/h3-7,14,16-19,31-32,38-39H,8-13H2,1-2H3,(H2,26,33)(H,27,35)(H,28,36)(H,29,37)(H,30,34)/t16-,17-,18-,19-/m0/s1
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27.5n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298720
PNG
(CHEMBL574861 | benzyl(2S,5S,8S,11S,14S)-8-(4-amino...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C30H48N6O10/c1-19(2)14-21(15-38)32-26(41)23(11-13-37)34-27(42)22(10-6-7-12-31)33-28(43)24(16-39)35-29(44)25(17-40)36-30(45)46-18-20-8-4-3-5-9-20/h3-5,8-9,15,19,21-25,37,39-40H,6-7,10-14,16-18,31H2,1-2H3,(H,32,41)(H,33,43)(H,34,42)(H,35,44)(H,36,45)/t21-,22-,23-,24-,25-/m0/s1
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29.4n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298721
PNG
(CHEMBL574927 | benzyl(2S,5S,8S,11S,14S)-8-(4-amino...)
Show SMILES CC[C@H](C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C=O |r|
Show InChI InChI=1S/C33H54N6O9/c1-5-22(4)16-26(30(44)35-24(17-40)15-21(2)3)37-29(43)25(13-9-10-14-34)36-31(45)27(18-41)38-32(46)28(19-42)39-33(47)48-20-23-11-7-6-8-12-23/h6-8,11-12,17,21-22,24-28,41-42H,5,9-10,13-16,18-20,34H2,1-4H3,(H,35,44)(H,36,45)(H,37,43)(H,38,46)(H,39,47)/t22-,24-,25-,26-,27-,28-/m0/s1
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37.4n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298722
PNG
(CHEMBL574868 | benzyl(2S,5S,8S,11S,14S)-11-(2-amin...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C30H47N7O10/c1-18(2)12-20(14-38)33-27(43)22(13-25(32)41)35-26(42)21(10-6-7-11-31)34-28(44)23(15-39)36-29(45)24(16-40)37-30(46)47-17-19-8-4-3-5-9-19/h3-5,8-9,14,18,20-24,39-40H,6-7,10-13,15-17,31H2,1-2H3,(H2,32,41)(H,33,43)(H,34,44)(H,35,42)(H,36,45)(H,37,46)/t20-,21-,22-,23-,24-/m0/s1
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41.9n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298745
PNG
(CHEMBL583786 | benzyl(2S,5S,8S,11S,14S)-14-formyl-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)[C@@H](C)O)C=O |r|
Show InChI InChI=1S/C30H47N5O10/c1-17(2)11-21(13-36)31-26(40)22(12-18(3)4)32-29(43)25(19(5)39)35-28(42)23(14-37)33-27(41)24(15-38)34-30(44)45-16-20-9-7-6-8-10-20/h6-10,13,17-19,21-25,37-39H,11-12,14-16H2,1-5H3,(H,31,40)(H,32,43)(H,33,41)(H,34,44)(H,35,42)/t19-,21+,22+,23+,24+,25+/m1/s1
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43.8n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298751
PNG
((5S,8S,11S,14R)-11-(4-aminobutyl)-5,8-bis(hydroxym...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)B(O)O |r|
Show InChI InChI=1S/C25H42BN5O9/c1-16(2)12-21(26(38)39)31-22(34)18(10-6-7-11-27)28-23(35)19(13-32)29-24(36)20(14-33)30-25(37)40-15-17-8-4-3-5-9-17/h3-5,8-9,16,18-21,32-33,38-39H,6-7,10-15,27H2,1-2H3,(H,28,35)(H,29,36)(H,30,37)(H,31,34)/t18-,19-,20-,21-/m0/s1
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48.4n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298726
PNG
(CHEMBL574895 | benzyl(2S,5S,8S,11S,14S)-8-(4-amino...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)N(C1CCCCC1)C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C35H56N6O9/c1-23(2)18-26(19-42)37-31(45)24(3)41(27-14-8-5-9-15-27)34(48)28(16-10-11-17-36)38-32(46)29(20-43)39-33(47)30(21-44)40-35(49)50-22-25-12-6-4-7-13-25/h4,6-7,12-13,19,23-24,26-30,43-44H,5,8-11,14-18,20-22,36H2,1-3H3,(H,37,45)(H,38,46)(H,39,47)(H,40,49)/t24-,26-,28-,29-,30-/m0/s1
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>50n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298724
PNG
(CHEMBL574885 | benzyl(2S,5S,8S,11R,14S)-8-(4-amino...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CSC(C)(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C33H54N6O9S/c1-21(2)15-23(16-40)35-31(46)27(20-49-33(3,4)5)38-28(43)24(13-9-10-14-34)36-29(44)25(17-41)37-30(45)26(18-42)39-32(47)48-19-22-11-7-6-8-12-22/h6-8,11-12,16,21,23-27,41-42H,9-10,13-15,17-20,34H2,1-5H3,(H,35,46)(H,36,44)(H,37,45)(H,38,43)(H,39,47)/t23-,24-,25-,26-,27-/m0/s1
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>50n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298758
PNG
((5S,8S,11S,14S,17R)-11-(4-aminobutyl)-5,8-bis(hydr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)OCc1ccccc1)B(O)O |r|
Show InChI InChI=1S/C34H59BN6O10/c1-22(2)17-25(30(44)38-29(35(49)50)18-23(3)4)37-31(45)26(15-11-12-16-36)39(5)32(46)27(19-42)40(6)33(47)28(20-43)41(7)34(48)51-21-24-13-9-8-10-14-24/h8-10,13-14,22-23,25-29,42-43,49-50H,11-12,15-21,36H2,1-7H3,(H,37,45)(H,38,44)/t25-,26-,27-,28-,29-/m0/s1
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>50n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298727
PNG
(CHEMBL573261 | benzyl(2S,5S,8S,11S,14S)-8-(4-amino...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C29H46N6O10/c1-18(2)12-20(13-36)31-26(41)22(14-37)33-25(40)21(10-6-7-11-30)32-27(42)23(15-38)34-28(43)24(16-39)35-29(44)45-17-19-8-4-3-5-9-19/h3-5,8-9,13,18,20-24,37-39H,6-7,10-12,14-17,30H2,1-2H3,(H,31,41)(H,32,42)(H,33,40)(H,34,43)(H,35,44)/t20-,21-,22-,23-,24-/m0/s1
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>50n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298725
PNG
(CHEMBL574928 | benzyl(2S,5S,8S,11S,14S)-8,11-bis(4...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C32H53N7O9/c1-21(2)16-23(17-40)35-28(43)24(12-6-8-14-33)36-29(44)25(13-7-9-15-34)37-30(45)26(18-41)38-31(46)27(19-42)39-32(47)48-20-22-10-4-3-5-11-22/h3-5,10-11,17,21,23-27,41-42H,6-9,12-16,18-20,33-34H2,1-2H3,(H,35,43)(H,36,44)(H,37,45)(H,38,46)(H,39,47)/t23-,24-,25-,26-,27-/m0/s1
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>50n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298723
PNG
(CHEMBL574878 | benzyl(2S,5S,8S,14S)-8-(4-aminobuty...)
Show SMILES CC(C)C[C@H](NC(=O)CN(C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)c1ccccc1)C=O |r|
Show InChI InChI=1S/C34H48N6O9/c1-23(2)17-25(19-41)36-30(44)18-40(26-13-7-4-8-14-26)33(47)27(15-9-10-16-35)37-31(45)28(20-42)38-32(46)29(21-43)39-34(48)49-22-24-11-5-3-6-12-24/h3-8,11-14,19,23,25,27-29,42-43H,9-10,15-18,20-22,35H2,1-2H3,(H,36,44)(H,37,45)(H,38,46)(H,39,48)/t25-,27-,28-,29-/m0/s1
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>50n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298728
PNG
(CHEMBL583571 | benzyl(2S,5S,8S,11S,14S)-8-(4-amino...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(C)C)C=O |r|
Show InChI InChI=1S/C31H50N6O9/c1-19(2)14-22(15-38)33-30(44)26(20(3)4)37-27(41)23(12-8-9-13-32)34-28(42)24(16-39)35-29(43)25(17-40)36-31(45)46-18-21-10-6-5-7-11-21/h5-7,10-11,15,19-20,22-26,39-40H,8-9,12-14,16-18,32H2,1-4H3,(H,33,44)(H,34,42)(H,35,43)(H,36,45)(H,37,41)/t22-,23-,24-,25-,26-/m0/s1
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>50n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50304723
PNG
((S)-2-(3-((S)-1-Carboxybutyl)ureido)-6-(4-iodobenz...)
Show SMILES CCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H26IN3O6/c1-2-5-14(17(25)26)22-19(29)23-15(18(27)28)6-3-4-11-21-16(24)12-7-9-13(20)10-8-12/h7-10,14-15H,2-6,11H2,1H3,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1
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52.3n/an/an/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Inhibition of human cloned glutamate carboxypeptidase 2


Bioorg Med Chem Lett 20: 392-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.061
BindingDB Entry DOI: 10.7270/Q2SN092X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Prostate specific antigen


(Homo sapiens (Human))
BDBM50298759
PNG
((5S,8S,11S,14S,17R)-11-(4-aminobutyl)-5,8-bis(hydr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)B(O)O |r|
Show InChI InChI=1S/C31H53BN6O10/c1-19(2)14-23(28(42)38-26(32(46)47)15-20(3)4)35-27(41)22(12-8-9-13-33)34-29(43)24(16-39)36-30(44)25(17-40)37-31(45)48-18-21-10-6-5-7-11-21/h5-7,10-11,19-20,22-26,39-40,46-47H,8-9,12-18,33H2,1-4H3,(H,34,43)(H,35,41)(H,36,44)(H,37,45)(H,38,42)/t22-,23-,24-,25-,26-/m0/s1
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65n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of prostate-specific antigen assessed as substrate hydrolysis by fluorescence assay


Bioorg Med Chem 17: 4888-93 (2009)


Article DOI: 10.1016/j.bmc.2009.06.012
BindingDB Entry DOI: 10.7270/Q2T43T49
More data for this
Ligand-Target Pair
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