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Compile Data Set for Download or QSAR

Found 456 hits from Academy of Sciences of the Czech Republic   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Glutamate carboxypeptidase II


(Homo sapiens)
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
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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0.00300n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic ...


J Med Chem 58: 4357-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00278
BindingDB Entry DOI: 10.7270/Q2DR2X70
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50089452
PNG
(CHEMBL3578201)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccc(Br)cc1)C(=O)c1ccc(nc1)N1CCN(CC1)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(O)=O)C(O)=O
Show InChI InChI=1S/C60H59BrN8O14/c61-39-8-4-36(5-9-39)35-69(22-2-1-3-48(58(78)79)63-60(82)64-49(59(80)81)19-21-53(72)73)56(75)38-7-20-52(62-34-38)67-27-23-65(24-28-67)40-10-12-41(13-11-40)66-25-29-68(30-26-66)55(74)37-6-16-44(57(76)77)47(31-37)54-45-17-14-42(70)32-50(45)83-51-33-43(71)15-18-46(51)54/h4-18,20,31-34,48-49,70H,1-3,19,21-30,35H2,(H,72,73)(H,76,77)(H,78,79)(H,80,81)(H2,63,64,82)/t48-,49-/m0/s1
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0.00860n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic ...


J Med Chem 58: 4357-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00278
BindingDB Entry DOI: 10.7270/Q2DR2X70
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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0.0150n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Tested for inhibitor binding of wild-type HIV PR


J Med Chem 47: 2030-6 (2004)


Article DOI: 10.1021/jm031105q
BindingDB Entry DOI: 10.7270/Q2CN74PV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50089451
PNG
(CHEMBL3578202)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCc1ccc(O)c(CN(CCN(CC(O)=O)Cc2cc(CCC(O)=O)ccc2O)CC(O)=O)c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C44H62N6O17/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67)/t32-,33-/m0/s1
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0.0180n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic ...


J Med Chem 58: 4357-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00278
BindingDB Entry DOI: 10.7270/Q2DR2X70
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50194731
PNG
(Boc-Phe-psi[S-CH(OH)CH2]Phe-Gln-Phe-NH2 | CHEMBL26...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C38H49N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-32,44H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/t28-,29+,30+,31+,32+/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease


J Med Chem 49: 5777-84 (2006)


Article DOI: 10.1021/jm0605583
BindingDB Entry DOI: 10.7270/Q2X63MK8
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50046832
PNG
(CHEMBL3309678)
Show SMILES CC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Cc1ccc(Br)cc1
Show InChI InChI=1S/C21H28BrN3O8/c1-13(26)25(12-14-5-7-15(22)8-6-14)11-3-2-4-16(19(29)30)23-21(33)24-17(20(31)32)9-10-18(27)28/h5-8,16-17H,2-4,9-12H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H2,23,24,33)/t16-,17-/m0/s1
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0.0449n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-gl...


Bioorg Med Chem 22: 4099-108 (2014)


Article DOI: 10.1016/j.bmc.2014.05.061
BindingDB Entry DOI: 10.7270/Q2NK3GP8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50046832
PNG
(CHEMBL3309678)
Show SMILES CC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Cc1ccc(Br)cc1
Show InChI InChI=1S/C21H28BrN3O8/c1-13(26)25(12-14-5-7-15(22)8-6-14)11-3-2-4-16(19(29)30)23-21(33)24-17(20(31)32)9-10-18(27)28/h5-8,16-17H,2-4,9-12H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H2,23,24,33)/t16-,17-/m0/s1
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0.0450n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic ...


J Med Chem 58: 4357-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00278
BindingDB Entry DOI: 10.7270/Q2DR2X70
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50089454
PNG
(CHEMBL3578199)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(cc1)N1CCN(CC1)c1ccc(cn1)C(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Cc1ccc(Br)cc1
Show InChI InChI=1S/C41H51BrN8O9/c1-28(51)46-18-20-47(21-19-46)32-10-12-33(13-11-32)48-22-24-49(25-23-48)36-15-7-30(26-43-36)38(54)50(27-29-5-8-31(42)9-6-29)17-3-2-4-34(39(55)56)44-41(59)45-35(40(57)58)14-16-37(52)53/h5-13,15,26,34-35H,2-4,14,16-25,27H2,1H3,(H,52,53)(H,55,56)(H,57,58)(H2,44,45,59)/t34-,35-/m0/s1
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0.0490n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic ...


J Med Chem 58: 4357-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00278
BindingDB Entry DOI: 10.7270/Q2DR2X70
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50089455
PNG
(CHEMBL3578197)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(cc1)N1CCN(CC1)c1ccc(cn1)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C34H46N8O9/c1-23(43)39-14-16-40(17-15-39)25-6-8-26(9-7-25)41-18-20-42(21-19-41)29-11-5-24(22-36-29)31(46)35-13-3-2-4-27(32(47)48)37-34(51)38-28(33(49)50)10-12-30(44)45/h5-9,11,22,27-28H,2-4,10,12-21H2,1H3,(H,35,46)(H,44,45)(H,47,48)(H,49,50)(H2,37,38,51)/t27-,28-/m0/s1
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0.0710n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic ...


J Med Chem 58: 4357-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00278
BindingDB Entry DOI: 10.7270/Q2DR2X70
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50089453
PNG
(CHEMBL3578200)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccc(Br)cc1)C(=O)c1ccc(nc1)N1CCN(CC1)c1ccc(cc1)N1CCN(CC1)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(O)=O)C(O)=O
Show InChI InChI=1S/C76H116BrN11O23S/c77-60-11-8-58(9-12-60)56-88(22-4-3-5-63(73(94)95)80-75(98)81-64(74(96)97)17-19-70(91)92)72(93)59-10-18-67(79-55-59)86-27-23-84(24-28-86)61-13-15-62(16-14-61)85-25-29-87(30-26-85)69(90)20-31-100-33-35-102-37-39-104-41-43-106-45-47-108-49-51-110-53-54-111-52-50-109-48-46-107-44-42-105-40-38-103-36-34-101-32-21-78-68(89)7-2-1-6-66-71-65(57-112-66)82-76(99)83-71/h8-16,18,55,63-66,71H,1-7,17,19-54,56-57H2,(H,78,89)(H,91,92)(H,94,95)(H,96,97)(H2,80,81,98)(H2,82,83,99)/t63-,64-,65-,66-,71-/m0/s1
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0.110n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic ...


J Med Chem 58: 4357-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00278
BindingDB Entry DOI: 10.7270/Q2DR2X70
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50143837
PNG
((S)-4-[(S)-2-((2R,3S)-3-Benzyloxycarbonylamino-2-h...)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C37H43N5O11/c38-33(48)26(16-18-30(43)44)39-34(49)27(17-19-31(45)46)40-35(50)29(21-24-12-6-2-7-13-24)41-36(51)32(47)28(20-23-10-4-1-5-11-23)42-37(52)53-22-25-14-8-3-9-15-25/h1-15,26-29,32,47H,16-22H2,(H2,38,48)(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,44)(H,45,46)/t26-,27-,28-,29-,32+/m0/s1
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0.110n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Tested for inhibitor binding of Val82Ala mutant of HIV PR


J Med Chem 47: 2030-6 (2004)


Article DOI: 10.1021/jm031105q
BindingDB Entry DOI: 10.7270/Q2CN74PV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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0.120n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Tested for inhibitor binding of D25N/V82A mutant of HIV PR


J Med Chem 47: 2030-6 (2004)


Article DOI: 10.1021/jm031105q
BindingDB Entry DOI: 10.7270/Q2CN74PV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM17350
PNG
((4S)-4-[(2S)-2-{[(2S,3S)-3-{[(tert-butoxy)carbonyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C38H49N5O8/c1-38(2,3)51-37(50)43-29(21-25-13-7-4-8-14-25)32(44)24-40-31(23-27-17-11-6-12-18-27)36(49)41-28(19-20-33(45)46)35(48)42-30(34(39)47)22-26-15-9-5-10-16-26/h4-18,28-32,40,44H,19-24H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50)(H,45,46)/t28-,29-,30-,31-,32-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease


J Med Chem 49: 5777-84 (2006)


Article DOI: 10.1021/jm0605583
BindingDB Entry DOI: 10.7270/Q2X63MK8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM17350
PNG
((4S)-4-[(2S)-2-{[(2S,3S)-3-{[(tert-butoxy)carbonyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C38H49N5O8/c1-38(2,3)51-37(50)43-29(21-25-13-7-4-8-14-25)32(44)24-40-31(23-27-17-11-6-12-18-27)36(49)41-28(19-20-33(45)46)35(48)42-30(34(39)47)22-26-15-9-5-10-16-26/h4-18,28-32,40,44H,19-24H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50)(H,45,46)/t28-,29-,30-,31-,32-/m0/s1
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0.150n/an/an/an/an/an/a4.7n/a



Academy of Sciences of the Czech Republic



Assay Description
Inhibition constants were determined by a spectrophotometric assay with the chromogenic peptide substrate.


J Med Chem 46: 1636-44 (2003)


Article DOI: 10.1021/jm021079g
BindingDB Entry DOI: 10.7270/Q29Z932M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50046850
PNG
(CHEMBL3311268)
Show SMILES CC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C14H23N3O8/c1-8(18)15-7-3-2-4-9(12(21)22)16-14(25)17-10(13(23)24)5-6-11(19)20/h9-10H,2-7H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H,23,24)(H2,16,17,25)/t9-,10-/m0/s1
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0.170n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic ...


J Med Chem 58: 4357-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00278
BindingDB Entry DOI: 10.7270/Q2DR2X70
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50046850
PNG
(CHEMBL3311268)
Show SMILES CC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C14H23N3O8/c1-8(18)15-7-3-2-4-9(12(21)22)16-14(25)17-10(13(23)24)5-6-11(19)20/h9-10H,2-7H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H,23,24)(H2,16,17,25)/t9-,10-/m0/s1
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0.174n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-gl...


Bioorg Med Chem 22: 4099-108 (2014)


Article DOI: 10.1016/j.bmc.2014.05.061
BindingDB Entry DOI: 10.7270/Q2NK3GP8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50143837
PNG
((S)-4-[(S)-2-((2R,3S)-3-Benzyloxycarbonylamino-2-h...)
Show SMILES NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C37H43N5O11/c38-33(48)26(16-18-30(43)44)39-34(49)27(17-19-31(45)46)40-35(50)29(21-24-12-6-2-7-13-24)41-36(51)32(47)28(20-23-10-4-1-5-11-23)42-37(52)53-22-25-14-8-3-9-15-25/h1-15,26-29,32,47H,16-22H2,(H2,38,48)(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,44)(H,45,46)/t26-,27-,28-,29-,32+/m0/s1
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0.180n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Tested for inhibitor binding of wild-type HIV PR


J Med Chem 47: 2030-6 (2004)


Article DOI: 10.1021/jm031105q
BindingDB Entry DOI: 10.7270/Q2CN74PV
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50046831
PNG
(CHEMBL3309680)
Show SMILES CC(=O)NCCOc1cc(Br)ccc1NC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C23H32BrN5O10/c1-13(30)25-10-11-39-18-12-14(24)5-6-15(18)27-22(37)26-9-3-2-4-16(20(33)34)28-23(38)29-17(21(35)36)7-8-19(31)32/h5-6,12,16-17H,2-4,7-11H2,1H3,(H,25,30)(H,31,32)(H,33,34)(H,35,36)(H2,26,27,37)(H2,28,29,38)/t16-,17-/m0/s1
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0.221n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-gl...


Bioorg Med Chem 22: 4099-108 (2014)


Article DOI: 10.1016/j.bmc.2014.05.061
BindingDB Entry DOI: 10.7270/Q2NK3GP8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50194731
PNG
(Boc-Phe-psi[S-CH(OH)CH2]Phe-Gln-Phe-NH2 | CHEMBL26...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C38H49N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-32,44H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/t28-,29+,30+,31+,32+/m1/s1
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0.260n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease I8 mutant


J Med Chem 49: 5777-84 (2006)


Article DOI: 10.1021/jm0605583
BindingDB Entry DOI: 10.7270/Q2X63MK8
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50046835
PNG
(CHEMBL3309676)
Show SMILES CC(=O)NCCOc1cc(Br)ccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C23H31BrN4O10/c1-13(29)25-10-11-38-18-12-14(24)5-6-15(18)20(32)26-9-3-2-4-16(21(33)34)27-23(37)28-17(22(35)36)7-8-19(30)31/h5-6,12,16-17H,2-4,7-11H2,1H3,(H,25,29)(H,26,32)(H,30,31)(H,33,34)(H,35,36)(H2,27,28,37)/t16-,17-/m0/s1
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0.268n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-gl...


Bioorg Med Chem 22: 4099-108 (2014)


Article DOI: 10.1016/j.bmc.2014.05.061
BindingDB Entry DOI: 10.7270/Q2NK3GP8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM17659
PNG
((R,S)-2-phosphonomethylpentanedioic acid | 2-(phos...)
Show SMILES OC(=O)CCC(CP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)
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0.280n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic ...


J Med Chem 58: 4357-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00278
BindingDB Entry DOI: 10.7270/Q2DR2X70
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50046843
PNG
(CHEMBL3309670)
Show SMILES CC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Cc1ccccc1
Show InChI InChI=1S/C21H29N3O8/c1-14(25)24(13-15-7-3-2-4-8-15)12-6-5-9-16(19(28)29)22-21(32)23-17(20(30)31)10-11-18(26)27/h2-4,7-8,16-17H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,22,23,32)/t16-,17-/m0/s1
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0.312n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-gl...


Bioorg Med Chem 22: 4099-108 (2014)


Article DOI: 10.1016/j.bmc.2014.05.061
BindingDB Entry DOI: 10.7270/Q2NK3GP8
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50046845
PNG
(CHEMBL3309668)
Show SMILES CC(=O)NCCOc1ccccc1NC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C23H33N5O10/c1-14(29)24-12-13-38-18-8-3-2-6-15(18)26-22(36)25-11-5-4-7-16(20(32)33)27-23(37)28-17(21(34)35)9-10-19(30)31/h2-3,6,8,16-17H,4-5,7,9-13H2,1H3,(H,24,29)(H,30,31)(H,32,33)(H,34,35)(H2,25,26,36)(H2,27,28,37)/t16-,17-/m0/s1
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0.377n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-gl...


Bioorg Med Chem 22: 4099-108 (2014)


Article DOI: 10.1016/j.bmc.2014.05.061
BindingDB Entry DOI: 10.7270/Q2NK3GP8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens)
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
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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0.580n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic ...


J Med Chem 58: 4357-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00278
BindingDB Entry DOI: 10.7270/Q2DR2X70
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50046834
PNG
(CHEMBL3309677)
Show SMILES CC(=O)NCCOc1cc(I)ccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C23H31IN4O10/c1-13(29)25-10-11-38-18-12-14(24)5-6-15(18)20(32)26-9-3-2-4-16(21(33)34)27-23(37)28-17(22(35)36)7-8-19(30)31/h5-6,12,16-17H,2-4,7-11H2,1H3,(H,25,29)(H,26,32)(H,30,31)(H,33,34)(H,35,36)(H2,27,28,37)/t16-,17-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-gl...


Bioorg Med Chem 22: 4099-108 (2014)


Article DOI: 10.1016/j.bmc.2014.05.061
BindingDB Entry DOI: 10.7270/Q2NK3GP8
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50046839
PNG
(CHEMBL3309672)
Show SMILES CC(=O)NCCOc1ccccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C23H32N4O10/c1-14(28)24-12-13-37-18-8-3-2-6-15(18)20(31)25-11-5-4-7-16(21(32)33)26-23(36)27-17(22(34)35)9-10-19(29)30/h2-3,6,8,16-17H,4-5,7,9-13H2,1H3,(H,24,28)(H,25,31)(H,29,30)(H,32,33)(H,34,35)(H2,26,27,36)/t16-,17-/m0/s1
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0.601n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-gl...


Bioorg Med Chem 22: 4099-108 (2014)


Article DOI: 10.1016/j.bmc.2014.05.061
BindingDB Entry DOI: 10.7270/Q2NK3GP8
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50046836
PNG
(CHEMBL3309675)
Show SMILES CC(=O)NCCOc1cc(Cl)ccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C23H31ClN4O10/c1-13(29)25-10-11-38-18-12-14(24)5-6-15(18)20(32)26-9-3-2-4-16(21(33)34)27-23(37)28-17(22(35)36)7-8-19(30)31/h5-6,12,16-17H,2-4,7-11H2,1H3,(H,25,29)(H,26,32)(H,30,31)(H,33,34)(H,35,36)(H2,27,28,37)/t16-,17-/m0/s1
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0.722n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-gl...


Bioorg Med Chem 22: 4099-108 (2014)


Article DOI: 10.1016/j.bmc.2014.05.061
BindingDB Entry DOI: 10.7270/Q2NK3GP8
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | [(1R,2S,6S,9R)-4,...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CAH7


J Med Chem 54: 2522-6 (2011)


Article DOI: 10.1021/jm2000213
BindingDB Entry DOI: 10.7270/Q22F7NSJ
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50046837
PNG
(CHEMBL3309674)
Show SMILES CC(=O)NCCOc1cc(F)ccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C23H31FN4O10/c1-13(29)25-10-11-38-18-12-14(24)5-6-15(18)20(32)26-9-3-2-4-16(21(33)34)27-23(37)28-17(22(35)36)7-8-19(30)31/h5-6,12,16-17H,2-4,7-11H2,1H3,(H,25,29)(H,26,32)(H,30,31)(H,33,34)(H,35,36)(H2,27,28,37)/t16-,17-/m0/s1
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1n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-gl...


Bioorg Med Chem 22: 4099-108 (2014)


Article DOI: 10.1016/j.bmc.2014.05.061
BindingDB Entry DOI: 10.7270/Q2NK3GP8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM17351
PNG
((4S)-4-[(2S)-2-{[(3S)-3-{[(tert-butoxy)carbonyl]am...)
Show SMILES CC(C)(C)OC(=O)N[C@H](CCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1
Show InChI InChI=1S/C38H49N5O7/c1-38(2,3)50-37(49)41-29(23-26-13-7-4-8-14-26)21-22-40-32(25-28-17-11-6-12-18-28)36(48)42-30(19-20-33(44)45)35(47)43-31(34(39)46)24-27-15-9-5-10-16-27/h4-18,29-32,40H,19-25H2,1-3H3,(H2,39,46)(H,41,49)(H,42,48)(H,43,47)(H,44,45)/t29-,30+,31+,32+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 protease


J Med Chem 49: 5777-84 (2006)


Article DOI: 10.1021/jm0605583
BindingDB Entry DOI: 10.7270/Q2X63MK8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM17351
PNG
((4S)-4-[(2S)-2-{[(3S)-3-{[(tert-butoxy)carbonyl]am...)
Show SMILES CC(C)(C)OC(=O)N[C@H](CCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1
Show InChI InChI=1S/C38H49N5O7/c1-38(2,3)50-37(49)41-29(23-26-13-7-4-8-14-26)21-22-40-32(25-28-17-11-6-12-18-28)36(48)42-30(19-20-33(44)45)35(47)43-31(34(39)46)24-27-15-9-5-10-16-27/h4-18,29-32,40H,19-25H2,1-3H3,(H2,39,46)(H,41,49)(H,42,48)(H,43,47)(H,44,45)/t29-,30+,31+,32+/m1/s1
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1.5n/an/an/an/an/an/a4.7n/a



Academy of Sciences of the Czech Republic



Assay Description
Inhibition constants were determined by a spectrophotometric assay with the chromogenic peptide substrate.


J Med Chem 46: 1636-44 (2003)


Article DOI: 10.1021/jm021079g
BindingDB Entry DOI: 10.7270/Q29Z932M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50089519
PNG
(CHEMBL3578198)
Show SMILES CC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Show InChI InChI=1S/C51H90N6O23S/c1-39(58)57(13-5-4-6-40(48(63)64)53-50(67)54-41(49(65)66)9-10-46(61)62)45(60)11-14-69-16-18-71-20-22-73-24-26-75-28-30-77-32-34-79-36-37-80-35-33-78-31-29-76-27-25-74-23-21-72-19-17-70-15-12-52-44(59)8-3-2-7-43-47-42(38-81-43)55-51(68)56-47/h40-43,47H,2-38H2,1H3,(H,52,59)(H,61,62)(H,63,64)(H,65,66)(H2,53,54,67)(H2,55,56,68)/t40-,41-,42-,43-,47-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic ...


J Med Chem 58: 4357-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00278
BindingDB Entry DOI: 10.7270/Q2DR2X70
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50046847
PNG
(CHEMBL3309666)
Show SMILES CC(=O)NCCOc1ccccc1CC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H34N4O10/c1-15(29)25-12-13-38-19-8-3-2-6-16(19)14-20(30)26-11-5-4-7-17(22(33)34)27-24(37)28-18(23(35)36)9-10-21(31)32/h2-3,6,8,17-18H,4-5,7,9-14H2,1H3,(H,25,29)(H,26,30)(H,31,32)(H,33,34)(H,35,36)(H2,27,28,37)/t17-,18-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-gl...


Bioorg Med Chem 22: 4099-108 (2014)


Article DOI: 10.1016/j.bmc.2014.05.061
BindingDB Entry DOI: 10.7270/Q2NK3GP8
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50046829
PNG
(CHEMBL3309679)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccc(Br)cc1)C(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12)C(O)=O)C(O)=O
Show InChI InChI=1S/C58H97BrN6O22S/c59-46-13-11-45(12-14-46)43-65(18-5-4-7-47(55(70)71)61-57(74)62-48(56(72)73)15-16-53(68)69)52(67)10-6-19-76-21-23-78-25-27-80-29-31-82-33-35-84-37-39-86-41-42-87-40-38-85-36-34-83-32-30-81-28-26-79-24-22-77-20-17-60-51(66)9-3-1-2-8-50-54-49(44-88-50)63-58(75)64-54/h11-14,47-50,54H,1-10,15-44H2,(H,60,66)(H,68,69)(H,70,71)(H,72,73)(H2,61,62,74)(H2,63,64,75)/t47-,48-,49+,50+,54+/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-gl...


Bioorg Med Chem 22: 4099-108 (2014)


Article DOI: 10.1016/j.bmc.2014.05.061
BindingDB Entry DOI: 10.7270/Q2NK3GP8
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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2.5n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CAH7


J Med Chem 54: 2522-6 (2011)


Article DOI: 10.1021/jm2000213
BindingDB Entry DOI: 10.7270/Q22F7NSJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50046840
PNG
(CHEMBL3309671)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccccc1)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(O)=O)C(O)=O
Show InChI InChI=1S/C56H94N6O22S/c63-49(12-5-4-11-48-52-47(43-85-48)60-56(72)61-52)57-16-19-74-21-23-76-25-27-78-29-31-80-33-35-82-37-39-84-41-40-83-38-36-81-34-32-79-30-28-77-26-24-75-22-20-73-18-15-50(64)62(42-44-8-2-1-3-9-44)17-7-6-10-45(53(67)68)58-55(71)59-46(54(69)70)13-14-51(65)66/h1-3,8-9,45-48,52H,4-7,10-43H2,(H,57,63)(H,65,66)(H,67,68)(H,69,70)(H2,58,59,71)(H2,60,61,72)/t45-,46-,47-,48-,52-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-gl...


Bioorg Med Chem 22: 4099-108 (2014)


Article DOI: 10.1016/j.bmc.2014.05.061
BindingDB Entry DOI: 10.7270/Q2NK3GP8
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50046830
PNG
(CHEMBL3309681)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(Br)cc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(O)=O)C(O)=O
Show InChI InChI=1S/C58H97BrN8O24S/c59-43-8-9-44(63-56(76)62-13-4-3-5-45(54(72)73)64-57(77)65-46(55(74)75)10-11-52(70)71)48(41-43)91-18-15-61-51(69)12-16-79-19-21-81-23-25-83-27-29-85-31-33-87-35-37-89-39-40-90-38-36-88-34-32-86-30-28-84-26-24-82-22-20-80-17-14-60-50(68)7-2-1-6-49-53-47(42-92-49)66-58(78)67-53/h8-9,41,45-47,49,53H,1-7,10-40,42H2,(H,60,68)(H,61,69)(H,70,71)(H,72,73)(H,74,75)(H2,62,63,76)(H2,64,65,77)(H2,66,67,78)/t45-,46-,47-,49-,53-/m0/s1
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3.90n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-gl...


Bioorg Med Chem 22: 4099-108 (2014)


Article DOI: 10.1016/j.bmc.2014.05.061
BindingDB Entry DOI: 10.7270/Q2NK3GP8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (A71V/V82T/I84V)


(Human immunodeficiency virus type 1)
BDBM17351
PNG
((4S)-4-[(2S)-2-{[(3S)-3-{[(tert-butoxy)carbonyl]am...)
Show SMILES CC(C)(C)OC(=O)N[C@H](CCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1
Show InChI InChI=1S/C38H49N5O7/c1-38(2,3)50-37(49)41-29(23-26-13-7-4-8-14-26)21-22-40-32(25-28-17-11-6-12-18-28)36(48)42-30(19-20-33(44)45)35(47)43-31(34(39)46)24-27-15-9-5-10-16-27/h4-18,29-32,40H,19-25H2,1-3H3,(H2,39,46)(H,41,49)(H,42,48)(H,43,47)(H,44,45)/t29-,30+,31+,32+/m1/s1
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4.10n/an/an/an/an/an/a4.7n/a



Academy of Sciences of the Czech Republic



Assay Description
Inhibition constants were determined by a spectrophotometric assay with the chromogenic peptide substrate.


J Med Chem 46: 1636-44 (2003)


Article DOI: 10.1021/jm021079g
BindingDB Entry DOI: 10.7270/Q29Z932M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM17351
PNG
((4S)-4-[(2S)-2-{[(3S)-3-{[(tert-butoxy)carbonyl]am...)
Show SMILES CC(C)(C)OC(=O)N[C@H](CCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1
Show InChI InChI=1S/C38H49N5O7/c1-38(2,3)50-37(49)41-29(23-26-13-7-4-8-14-26)21-22-40-32(25-28-17-11-6-12-18-28)36(48)42-30(19-20-33(44)45)35(47)43-31(34(39)46)24-27-15-9-5-10-16-27/h4-18,29-32,40H,19-25H2,1-3H3,(H2,39,46)(H,41,49)(H,42,48)(H,43,47)(H,44,45)/t29-,30+,31+,32+/m1/s1
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4.10n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease I8 mutant


J Med Chem 49: 5777-84 (2006)


Article DOI: 10.1021/jm0605583
BindingDB Entry DOI: 10.7270/Q2X63MK8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50341581
PNG
(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ylsu...)
Show SMILES COc1cc2CCN(Cc2cc1OC)S(N)(=O)=O
Show InChI InChI=1S/C11H16N2O4S/c1-16-10-5-8-3-4-13(18(12,14)15)7-9(8)6-11(10)17-2/h5-6H,3-4,7H2,1-2H3,(H2,12,14,15)
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5.40n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CAH7


J Med Chem 54: 2522-6 (2011)


Article DOI: 10.1021/jm2000213
BindingDB Entry DOI: 10.7270/Q22F7NSJ
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (human))
BDBM50382672
PNG
(CHEMBL2024005)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1CN(C[C@@H]1O)C(=O)P(O)(O)=O
Show InChI InChI=1S/C10H13N6O6P/c11-9-13-7-6(8(18)14-9)12-3-16(7)4-1-15(2-5(4)17)10(19)23(20,21)22/h3-5,17H,1-2H2,(H2,20,21,22)(H3,11,13,14,18)/t4-,5+/m1/s1
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6n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Competitive inhibition of PNP in human DoHH2 cells using MSEG as substrate by Dixon-plot analysis


J Med Chem 55: 1612-21 (2012)


Article DOI: 10.1021/jm201409u
BindingDB Entry DOI: 10.7270/Q2VX0HJ2
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50046849
PNG
(CHEMBL3309664)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(O)=O)C(O)=O
Show InChI InChI=1S/C41H72N6O18S/c48-34(7-2-1-6-33-37-32(29-66-33)46-41(57)47-37)43-12-14-59-16-18-61-20-22-63-24-26-65-28-27-64-25-23-62-21-19-60-17-15-58-13-10-35(49)42-11-4-3-5-30(38(52)53)44-40(56)45-31(39(54)55)8-9-36(50)51/h30-33,37H,1-29H2,(H,42,49)(H,43,48)(H,50,51)(H,52,53)(H,54,55)(H2,44,45,56)(H2,46,47,57)/t30-,31-,32-,33-,37-/m0/s1
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6.40n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-gl...


Bioorg Med Chem 22: 4099-108 (2014)


Article DOI: 10.1016/j.bmc.2014.05.061
BindingDB Entry DOI: 10.7270/Q2NK3GP8
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50341582
PNG
(6,7-Dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1...)
Show SMILES COc1cc2CCN(C(C)c2cc1OC)S(N)(=O)=O
Show InChI InChI=1S/C12H18N2O4S/c1-8-10-7-12(18-3)11(17-2)6-9(10)4-5-14(8)19(13,15)16/h6-8H,4-5H2,1-3H3,(H2,13,15,16)
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6.40n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CAH7


J Med Chem 54: 2522-6 (2011)


Article DOI: 10.1021/jm2000213
BindingDB Entry DOI: 10.7270/Q22F7NSJ
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (human))
BDBM50382672
PNG
(CHEMBL2024005)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1CN(C[C@@H]1O)C(=O)P(O)(O)=O
Show InChI InChI=1S/C10H13N6O6P/c11-9-13-7-6(8(18)14-9)12-3-16(7)4-1-15(2-5(4)17)10(19)23(20,21)22/h3-5,17H,1-2H2,(H2,20,21,22)(H3,11,13,14,18)/t4-,5+/m1/s1
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7n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant PNP using MSEG as substrate by Dixon-plot analysis


J Med Chem 55: 1612-21 (2012)


Article DOI: 10.1021/jm201409u
BindingDB Entry DOI: 10.7270/Q2VX0HJ2
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50046844
PNG
(CHEMBL3309669)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(O)=O)C(O)=O
Show InChI InChI=1S/C58H98N8O24S/c67-50(11-4-3-10-49-53-47(43-91-49)65-58(77)66-53)59-16-19-79-22-24-81-26-28-83-30-32-85-34-36-87-38-40-89-42-41-88-39-37-86-35-33-84-31-29-82-27-25-80-23-21-78-18-14-51(68)60-17-20-90-48-9-2-1-7-44(48)62-56(75)61-15-6-5-8-45(54(71)72)63-57(76)64-46(55(73)74)12-13-52(69)70/h1-2,7,9,45-47,49,53H,3-6,8,10-43H2,(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H,73,74)(H2,61,62,75)(H2,63,64,76)(H2,65,66,77)/t45-,46-,47-,49-,53-/m0/s1
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7.60n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-gl...


Bioorg Med Chem 22: 4099-108 (2014)


Article DOI: 10.1016/j.bmc.2014.05.061
BindingDB Entry DOI: 10.7270/Q2NK3GP8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (human))
BDBM50382672
PNG
(CHEMBL2024005)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1CN(C[C@@H]1O)C(=O)P(O)(O)=O
Show InChI InChI=1S/C10H13N6O6P/c11-9-13-7-6(8(18)14-9)12-3-16(7)4-1-15(2-5(4)17)10(19)23(20,21)22/h3-5,17H,1-2H2,(H2,20,21,22)(H3,11,13,14,18)/t4-,5+/m1/s1
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10n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Competitive inhibition of PNP in human PBMC using MSEG as substrate by Dixon-plot analysis


J Med Chem 55: 1612-21 (2012)


Article DOI: 10.1021/jm201409u
BindingDB Entry DOI: 10.7270/Q2VX0HJ2
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (human))
BDBM50382672
PNG
(CHEMBL2024005)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1CN(C[C@@H]1O)C(=O)P(O)(O)=O
Show InChI InChI=1S/C10H13N6O6P/c11-9-13-7-6(8(18)14-9)12-3-16(7)4-1-15(2-5(4)17)10(19)23(20,21)22/h3-5,17H,1-2H2,(H2,20,21,22)(H3,11,13,14,18)/t4-,5+/m1/s1
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10n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Competitive inhibition of PNP in human Jurkat cells using MSEG as substrate by Dixon-plot analysis


J Med Chem 55: 1612-21 (2012)


Article DOI: 10.1021/jm201409u
BindingDB Entry DOI: 10.7270/Q2VX0HJ2
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (human))
BDBM50382672
PNG
(CHEMBL2024005)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1CN(C[C@@H]1O)C(=O)P(O)(O)=O
Show InChI InChI=1S/C10H13N6O6P/c11-9-13-7-6(8(18)14-9)12-3-16(7)4-1-15(2-5(4)17)10(19)23(20,21)22/h3-5,17H,1-2H2,(H2,20,21,22)(H3,11,13,14,18)/t4-,5+/m1/s1
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10n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Competitive inhibition of PNP in human MINO cells using MSEG as substrate by Dixon-plot analysis


J Med Chem 55: 1612-21 (2012)


Article DOI: 10.1021/jm201409u
BindingDB Entry DOI: 10.7270/Q2VX0HJ2
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (human))
BDBM50382672
PNG
(CHEMBL2024005)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1CN(C[C@@H]1O)C(=O)P(O)(O)=O
Show InChI InChI=1S/C10H13N6O6P/c11-9-13-7-6(8(18)14-9)12-3-16(7)4-1-15(2-5(4)17)10(19)23(20,21)22/h3-5,17H,1-2H2,(H2,20,21,22)(H3,11,13,14,18)/t4-,5+/m1/s1
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10n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Competitive inhibition of PNP in human K562 cells using MSEG as substrate by Dixon-plot analysis


J Med Chem 55: 1612-21 (2012)


Article DOI: 10.1021/jm201409u
BindingDB Entry DOI: 10.7270/Q2VX0HJ2
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50046848
PNG
(CHEMBL3309665)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(O)=O)C(O)=O
Show InChI InChI=1S/C49H88N6O22S/c56-42(7-2-1-6-41-45-40(37-78-41)54-49(65)55-45)51-12-14-67-16-18-69-20-22-71-24-26-73-28-30-75-32-34-77-36-35-76-33-31-74-29-27-72-25-23-70-21-19-68-17-15-66-13-10-43(57)50-11-4-3-5-38(46(60)61)52-48(64)53-39(47(62)63)8-9-44(58)59/h38-41,45H,1-37H2,(H,50,57)(H,51,56)(H,58,59)(H,60,61)(H,62,63)(H2,52,53,64)(H2,54,55,65)/t38-,39-,40-,41-,45-/m0/s1
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11n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-gl...


Bioorg Med Chem 22: 4099-108 (2014)


Article DOI: 10.1016/j.bmc.2014.05.061
BindingDB Entry DOI: 10.7270/Q2NK3GP8
More data for this
Ligand-Target Pair
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