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Compile Data Set for Download or QSAR

Found 2348 hits with Last Name = 'schäfer' and Initial = 'm'   
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



Bayer HealthCare

Curated by ChEMBL


Assay Description
Binding affinity to NAALADase


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM17759
PNG
((2S)-2-(phosphonomethyl)pentanedioic acid | (S)-2-...)
Show SMILES OC(=O)CC[C@H](CP(O)(O)=O)C(O)=O |r|
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)/t4-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Binding affinity to NAALADase


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (Human))
BDBM50192784
PNG
((S)-1-(4-(2-fluoroethoxy)benzyl)-5-(2-(phenoxymeth...)
Show SMILES FCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1S/C28H27FN2O6S/c29-14-16-36-23-10-8-20(9-11-23)18-30-26-13-12-24(17-25(26)27(32)28(30)33)38(34,35)31-15-4-5-21(31)19-37-22-6-2-1-3-7-22/h1-3,6-13,17,21H,4-5,14-16,18-19H2/t21-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Binding affinity to human caspase 3


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Mus musculus)
BDBM50304494
PNG
(3-Benzo[1,3]dioxol-5-yl-4-[3-(2-bromoethoxy)-4,5-d...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCBr)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C29H27BrO9/c1-33-20-7-5-19(6-8-20)29(32)21(12-17-13-24(34-2)27(35-3)25(14-17)36-11-10-30)26(28(31)39-29)18-4-9-22-23(15-18)38-16-37-22/h4-9,13-15,32H,10-12,16H2,1-3H3
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0.240n/an/an/an/an/an/an/an/a



University Hospital M£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes


Bioorg Med Chem 17: 7197-208 (2009)


Article DOI: 10.1016/j.bmc.2009.08.058
BindingDB Entry DOI: 10.7270/Q27S7NVF
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
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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0.300n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Binding affinity to NAALADase


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endothelin receptor ET-A


(Mus musculus)
BDBM50304495
PNG
(2-{4-[4-(Benzo[1,3]dioxol-5-yl)-2-hydroxy-5-oxo-3-...)
Show SMILES COc1cc(CC2=C(C(=O)OC2(O)c2ccc(OCCOc3ccc(cc3)S(C)(=O)=O)cc2)c2ccc3OCOc3c2)cc(OC)c1OC |t:6|
Show InChI InChI=1S/C36H34O12S/c1-41-31-18-22(19-32(42-2)34(31)43-3)17-28-33(23-5-14-29-30(20-23)47-21-46-29)35(37)48-36(28,38)24-6-8-25(9-7-24)44-15-16-45-26-10-12-27(13-11-26)49(4,39)40/h5-14,18-20,38H,15-17,21H2,1-4H3
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0.360n/an/an/an/an/an/an/an/a



University Hospital M£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes


Bioorg Med Chem 17: 7197-208 (2009)


Article DOI: 10.1016/j.bmc.2009.08.058
BindingDB Entry DOI: 10.7270/Q27S7NVF
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
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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0.400n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Inhibition of NAALADase activity in human LNCaP cell membranes assessed as inhibition of [3H]NAG conversion to [3H]glutamate after 30 mins by liquid ...


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (Human))
BDBM50200312
PNG
((S)-1-(4-(2-(4-methylphenylsulfonyloxy)ethoxy)benz...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCCOS(=O)(=O)c4ccc(C)cc4)cc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C30H32N2O9S2/c1-21-5-11-25(12-6-21)43(37,38)41-17-16-40-24-9-7-22(8-10-24)19-31-28-14-13-26(18-27(28)29(33)30(31)34)42(35,36)32-15-3-4-23(32)20-39-2/h5-14,18,23H,3-4,15-17,19-20H2,1-2H3/t23-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Binding affinity to human caspase 3


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Mus musculus)
BDBM50304496
PNG
(3-Benzo[1,3]dioxol-5-yl-4-[3-(2-fluoroethoxy)-4,5-...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCF)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C29H27FO9/c1-33-20-7-5-19(6-8-20)29(32)21(12-17-13-24(34-2)27(35-3)25(14-17)36-11-10-30)26(28(31)39-29)18-4-9-22-23(15-18)38-16-37-22/h4-9,13-15,32H,10-12,16H2,1-3H3
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1.09n/an/an/an/an/an/an/an/a



University Hospital M£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes


Bioorg Med Chem 17: 7197-208 (2009)


Article DOI: 10.1016/j.bmc.2009.08.058
BindingDB Entry DOI: 10.7270/Q27S7NVF
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Mus musculus)
BDBM50304496
PNG
(3-Benzo[1,3]dioxol-5-yl-4-[3-(2-fluoroethoxy)-4,5-...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCF)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C29H27FO9/c1-33-20-7-5-19(6-8-20)29(32)21(12-17-13-24(34-2)27(35-3)25(14-17)36-11-10-30)26(28(31)39-29)18-4-9-22-23(15-18)38-16-37-22/h4-9,13-15,32H,10-12,16H2,1-3H3
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1.10n/an/an/an/an/an/an/an/a



University Hospital Mu£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting


J Med Chem 54: 939-48 (2011)


Article DOI: 10.1021/jm101110w
BindingDB Entry DOI: 10.7270/Q2V69JW4
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50200305
PNG
((S)-1-(4-iodobenzyl)-5-(2-phenoxymethyl-pyrrolidin...)
Show SMILES Ic1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1 |r|
Show InChI InChI=1S/C26H23IN2O5S/c27-19-10-8-18(9-11-19)16-28-24-13-12-22(15-23(24)25(30)26(28)31)35(32,33)29-14-4-5-20(29)17-34-21-6-2-1-3-7-21/h1-3,6-13,15,20H,4-5,14,16-17H2/t20-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Binding affinity to human caspase 3


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50200302
PNG
((S)-5-(2-(methoxymethyl)pyrrolidin-1-ylsulfonyl)-1...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(C)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C15H18N2O5S/c1-16-13-6-5-11(8-12(13)14(18)15(16)19)23(20,21)17-7-3-4-10(17)9-22-2/h5-6,8,10H,3-4,7,9H2,1-2H3/t10-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Binding affinity to human caspase 3


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair
Endothelin B receptor


(Mus musculus)
BDBM50304497
PNG
(2-(5-{[4-(Benzo[1,3]dioxol-5-yl)-2-hydroxy-2-(4-me...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOc2ccc(cc2)S(C)(=O)=O)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C36H34O12S/c1-41-25-8-6-24(7-9-25)36(38)28(33(35(37)48-36)23-5-14-29-30(20-23)47-21-46-29)17-22-18-31(42-2)34(43-3)32(19-22)45-16-15-44-26-10-12-27(13-11-26)49(4,39)40/h5-14,18-20,38H,15-17,21H2,1-4H3
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1.26n/an/an/an/an/an/an/an/a



University Hospital M£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from endothelin B receptor in DBA mouse microsomes


Bioorg Med Chem 17: 7197-208 (2009)


Article DOI: 10.1016/j.bmc.2009.08.058
BindingDB Entry DOI: 10.7270/Q27S7NVF
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Mus musculus)
BDBM50304497
PNG
(2-(5-{[4-(Benzo[1,3]dioxol-5-yl)-2-hydroxy-2-(4-me...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOc2ccc(cc2)S(C)(=O)=O)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C36H34O12S/c1-41-25-8-6-24(7-9-25)36(38)28(33(35(37)48-36)23-5-14-29-30(20-23)47-21-46-29)17-22-18-31(42-2)34(43-3)32(19-22)45-16-15-44-26-10-12-27(13-11-26)49(4,39)40/h5-14,18-20,38H,15-17,21H2,1-4H3
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1.26n/an/an/an/an/an/an/an/a



University Hospital M£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes


Bioorg Med Chem 17: 7197-208 (2009)


Article DOI: 10.1016/j.bmc.2009.08.058
BindingDB Entry DOI: 10.7270/Q27S7NVF
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Mus musculus)
BDBM50336694
PNG
(3-Benzo[1,3]dioxol-5-yl-4-{3-(2-(2-(2-(2-fluoroeth...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOCCOCCOCCF)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C35H39FO12/c1-39-26-7-5-25(6-8-26)35(38)27(32(34(37)48-35)24-4-9-28-29(21-24)47-22-46-28)18-23-19-30(40-2)33(41-3)31(20-23)45-17-16-44-15-14-43-13-12-42-11-10-36/h4-9,19-21,38H,10-18,22H2,1-3H3
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1.40n/an/an/an/an/an/an/an/a



University Hospital Mu£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting


J Med Chem 54: 939-48 (2011)


Article DOI: 10.1021/jm101110w
BindingDB Entry DOI: 10.7270/Q2V69JW4
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50398811
PNG
(CHEMBL2177507)
Show SMILES OC(=O)[C@@H](F)C[C@H](CP(O)(O)=O)C(O)=O |r|
Show InChI InChI=1S/C6H10FO7P/c7-4(6(10)11)1-3(5(8)9)2-15(12,13)14/h3-4H,1-2H2,(H,8,9)(H,10,11)(H2,12,13,14)/t3-,4+/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Inhibition of NAALADase activity in human LNCaP cell membranes assessed as inhibition of [3H]NAG conversion to [3H]glutamate after 30 mins by liquid ...


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Caspase-3


(Homo sapiens (Human))
BDBM50200308
PNG
((S)-1-(4-(tert-butyldimethylsilyloxy)benzyl)-5-[1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(O[Si](C)(C)C(C)(C)C)cc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C27H36N2O6SSi/c1-27(2,3)37(5,6)35-21-11-9-19(10-12-21)17-28-24-14-13-22(16-23(24)25(30)26(28)31)36(32,33)29-15-7-8-20(29)18-34-4/h9-14,16,20H,7-8,15,17-18H2,1-6H3/t20-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Binding affinity to human caspase 3


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Mus musculus)
BDBM50336695
PNG
(3-Benzo[1,3]dioxol-5-yl-4-{3-[1-(2-{2-[2-(2-fluoro...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCc2cn(CCOCCOCCOCCF)nn2)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C38H42FN3O12/c1-45-29-7-5-27(6-8-29)38(44)30(35(37(43)54-38)26-4-9-31-32(21-26)53-24-52-31)18-25-19-33(46-2)36(47-3)34(20-25)51-23-28-22-42(41-40-28)11-13-49-15-17-50-16-14-48-12-10-39/h4-9,19-22,44H,10-18,23-24H2,1-3H3
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2.40n/an/an/an/an/an/an/an/a



University Hospital Mu£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting


J Med Chem 54: 939-48 (2011)


Article DOI: 10.1021/jm101110w
BindingDB Entry DOI: 10.7270/Q2V69JW4
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Mus musculus)
BDBM50304498
PNG
(3-Benzo[1,3]dioxol-5-yl-5-[4-(2-fluoroethoxy)pheny...)
Show SMILES COc1cc(CC2=C(C(=O)OC2(O)c2ccc(OCCF)cc2)c2ccc3OCOc3c2)cc(OC)c1OC |t:6|
Show InChI InChI=1S/C29H27FO9/c1-33-24-13-17(14-25(34-2)27(24)35-3)12-21-26(18-4-9-22-23(15-18)38-16-37-22)28(31)39-29(21,32)19-5-7-20(8-6-19)36-11-10-30/h4-9,13-15,32H,10-12,16H2,1-3H3
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2.43n/an/an/an/an/an/an/an/a



University Hospital M£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes


Bioorg Med Chem 17: 7197-208 (2009)


Article DOI: 10.1016/j.bmc.2009.08.058
BindingDB Entry DOI: 10.7270/Q27S7NVF
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50398808
PNG
(CHEMBL2177506)
Show SMILES OC(=O)[C@H](F)C[C@@H](CP(O)(O)=O)C(O)=O |r|
Show InChI InChI=1S/C6H10FO7P/c7-4(6(10)11)1-3(5(8)9)2-15(12,13)14/h3-4H,1-2H2,(H,8,9)(H,10,11)(H2,12,13,14)/t3-,4+/m0/s1
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2.60n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Inhibition of NAALADase activity in human LNCaP cell membranes assessed as inhibition of [3H]NAG conversion to [3H]glutamate after 30 mins by liquid ...


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50398810
PNG
(CHEMBL2177509)
Show SMILES OC(=O)[C@H](F)C[C@H](CP(O)(O)=O)C(O)=O |r|
Show InChI InChI=1S/C6H10FO7P/c7-4(6(10)11)1-3(5(8)9)2-15(12,13)14/h3-4H,1-2H2,(H,8,9)(H,10,11)(H2,12,13,14)/t3-,4-/m1/s1
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3.10n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Inhibition of NAALADase activity in human LNCaP cell membranes assessed as inhibition of [3H]NAG conversion to [3H]glutamate after 30 mins by liquid ...


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Endothelin receptor ET-A


(Mus musculus)
BDBM50336697
PNG
(3-Benzo[1,3]dioxol-5-yl-4-[3-(2-{2-[2-(2-{4-[4-(2-...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOCCOCCOCCn2cc(CCCCOc3cccnc3F)nn2)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C46H51FN4O13/c1-54-35-12-10-33(11-13-35)46(53)36(42(45(52)64-46)32-9-14-37-39(28-32)63-30-62-37)25-31-26-40(55-2)43(56-3)41(27-31)61-24-23-59-22-21-58-20-19-57-18-16-51-29-34(49-50-51)7-4-5-17-60-38-8-6-15-48-44(38)47/h6,8-15,26-29,53H,4-5,7,16-25,30H2,1-3H3
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3.5n/an/an/an/an/an/an/an/a



University Hospital Mu£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting


J Med Chem 54: 939-48 (2011)


Article DOI: 10.1021/jm101110w
BindingDB Entry DOI: 10.7270/Q2V69JW4
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Mus musculus)
BDBM50336699
PNG
(CHEMBL1672884 | N-[1-(2-{2-[2-(2-{5-[4-Benzo[1,3]d...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOCCOCCOCCn2cc(CN(C)S(=O)(=O)c3ccc(F)cc3)nn2)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C45H49FN4O14S/c1-49(65(53,54)36-12-8-33(46)9-13-36)27-34-28-50(48-47-34)15-16-58-17-18-59-19-20-60-21-22-61-41-25-30(24-40(56-3)43(41)57-4)23-37-42(31-5-14-38-39(26-31)63-29-62-38)44(51)64-45(37,52)32-6-10-35(55-2)11-7-32/h5-14,24-26,28,52H,15-23,27,29H2,1-4H3
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3.90n/an/an/an/an/an/an/an/a



University Hospital Mu£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting


J Med Chem 54: 939-48 (2011)


Article DOI: 10.1021/jm101110w
BindingDB Entry DOI: 10.7270/Q2V69JW4
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10334
PNG
((S)-1-(4-Hydroxybenzyl)-5-(2-phenoxymethyl-pyrroli...)
Show SMILES Oc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1 |r|
Show InChI InChI=1S/C26H24N2O6S/c29-20-10-8-18(9-11-20)16-27-24-13-12-22(15-23(24)25(30)26(27)31)35(32,33)28-14-4-5-19(28)17-34-21-6-2-1-3-7-21/h1-3,6-13,15,19,29H,4-5,14,16-17H2/t19-/m0/s1
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4n/an/an/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Binding affinity to human caspase 3


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Mus musculus)
BDBM50336696
PNG
(3-Benzo[1,3]dioxol-5-yl-4-[3-(2-{2-[2-(2-{1-[2-(2-...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOCCOCCOCCOCc2cn(CCOCCOCCOCCOc3cccnc3F)nn2)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C51H61FN4O17/c1-59-40-9-7-38(8-10-40)51(58)41(47(50(57)73-51)37-6-11-42-44(32-37)72-35-71-42)29-36-30-45(60-2)48(61-3)46(31-36)70-28-26-67-22-20-64-17-18-65-23-24-68-34-39-33-56(55-54-39)13-14-62-15-16-63-19-21-66-25-27-69-43-5-4-12-53-49(43)52/h4-12,30-33,58H,13-29,34-35H2,1-3H3
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4.40n/an/an/an/an/an/an/an/a



University Hospital Mu£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting


J Med Chem 54: 939-48 (2011)


Article DOI: 10.1021/jm101110w
BindingDB Entry DOI: 10.7270/Q2V69JW4
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10330
PNG
((S)-1-(4-Methoxybenzyl)-5-(2-phenoxymethyl-pyrroli...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H26N2O6S/c1-34-21-11-9-19(10-12-21)17-28-25-14-13-23(16-24(25)26(30)27(28)31)36(32,33)29-15-5-6-20(29)18-35-22-7-3-2-4-8-22/h2-4,7-14,16,20H,5-6,15,17-18H2,1H3/t20-/m0/s1
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4.80n/an/an/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Binding affinity to human caspase 3


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
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



Bayer HealthCare

Curated by ChEMBL


Assay Description
Binding affinity to NAALADase


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
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



Bayer HealthCare

Curated by ChEMBL


Assay Description
Binding affinity to NAALADase


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (Human))
BDBM50200306
PNG
((S)-1-(4-iodobenzyl)-5-[1-(2-methoxymethylpyrrolid...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(I)cc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C21H21IN2O5S/c1-29-13-16-3-2-10-24(16)30(27,28)17-8-9-19-18(11-17)20(25)21(26)23(19)12-14-4-6-15(22)7-5-14/h4-9,11,16H,2-3,10,12-13H2,1H3/t16-/m0/s1
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5.90n/an/an/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Binding affinity to human caspase 3


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Mus musculus)
BDBM50336698
PNG
(CHEMBL1672885 | N-[1-(2-{2-[2-(2-{5-[4-Benzo[1,3]d...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOCCOCCOCCn2cc(CNS(=O)(=O)c3ccc(F)cc3)nn2)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C44H47FN4O14S/c1-54-34-9-5-31(6-10-34)44(51)36(41(43(50)63-44)30-4-13-37-38(25-30)62-28-61-37)22-29-23-39(55-2)42(56-3)40(24-29)60-21-20-59-19-18-58-17-16-57-15-14-49-27-33(47-48-49)26-46-64(52,53)35-11-7-32(45)8-12-35/h4-13,23-25,27,46,51H,14-22,26,28H2,1-3H3
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7.30n/an/an/an/an/an/an/an/a



University Hospital Mu£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting


J Med Chem 54: 939-48 (2011)


Article DOI: 10.1021/jm101110w
BindingDB Entry DOI: 10.7270/Q2V69JW4
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Mus musculus)
BDBM50336700
PNG
(3-Benzo[1,3]dioxol-5-yl-4-{3-[2-(2-{2-[2-(4-fluoro...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOCCOCCOCCn2cc(CF)nn2)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C38H42FN3O12/c1-45-29-7-5-27(6-8-29)38(44)30(35(37(43)54-38)26-4-9-31-32(21-26)53-24-52-31)18-25-19-33(46-2)36(47-3)34(20-25)51-17-16-50-15-14-49-13-12-48-11-10-42-23-28(22-39)40-41-42/h4-9,19-21,23,44H,10-18,22,24H2,1-3H3
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7.90n/an/an/an/an/an/an/an/a



University Hospital Mu£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting


J Med Chem 54: 939-48 (2011)


Article DOI: 10.1021/jm101110w
BindingDB Entry DOI: 10.7270/Q2V69JW4
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50200311
PNG
((S)-1-(4-(2-bromoethoxy)benzyl)-5-[1-(2-methoxymet...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCCBr)cc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C23H25BrN2O6S/c1-31-15-17-3-2-11-26(17)33(29,30)19-8-9-21-20(13-19)22(27)23(28)25(21)14-16-4-6-18(7-5-16)32-12-10-24/h4-9,13,17H,2-3,10-12,14-15H2,1H3/t17-/m0/s1
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8n/an/an/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Binding affinity to human caspase 3


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50102258
PNG
((S)-2-[3-((S)-3-Carboxy-1-carboxy-propyl)-ureido]-...)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C11H16N2O9/c14-7(15)3-1-5(9(18)19)12-11(22)13-6(10(20)21)2-4-8(16)17/h5-6H,1-4H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H2,12,13,22)/t5-,6-/m0/s1
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8n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Binding affinity to NAALADase


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10318
PNG
((S)-5-{1-[2-(Phenoxymethyl)pyrrolidinyl]sulfonyl}i...)
Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C19H18N2O5S/c22-18-16-11-15(8-9-17(16)20-19(18)23)27(24,25)21-10-4-5-13(21)12-26-14-6-2-1-3-7-14/h1-3,6-9,11,13H,4-5,10,12H2,(H,20,22,23)/t13-/m0/s1
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8.30n/an/an/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Binding affinity to human caspase 3


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50200310
PNG
((S)-1-(4-(2-(4-methylphenylsulfonyloxy)ethoxy)benz...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)OCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1S/C35H34N2O9S2/c1-25-9-15-30(16-10-25)48(42,43)46-21-20-44-29-13-11-26(12-14-29)23-36-33-18-17-31(22-32(33)34(38)35(36)39)47(40,41)37-19-5-6-27(37)24-45-28-7-3-2-4-8-28/h2-4,7-18,22,27H,5-6,19-21,23-24H2,1H3/t27-/m0/s1
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8.60n/an/an/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Binding affinity to human caspase 3


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50200303
PNG
((S)-1-(4-methoxybenzyl)-5-[1-(2-methoxymethylpyrro...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OC)cc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C22H24N2O6S/c1-29-14-16-4-3-11-24(16)31(27,28)18-9-10-20-19(12-18)21(25)22(26)23(20)13-15-5-7-17(30-2)8-6-15/h5-10,12,16H,3-4,11,13-14H2,1-2H3/t16-/m0/s1
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9n/an/an/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Binding affinity to human caspase 3


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50200314
PNG
((S)-1-(4-(tert-butyldimethylsilyloxy)benzyl)-5-[1-...)
Show SMILES CC(C)(C)[Si](C)(C)Oc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1S/C32H38N2O6SSi/c1-32(2,3)42(4,5)40-26-15-13-23(14-16-26)21-33-29-18-17-27(20-28(29)30(35)31(33)36)41(37,38)34-19-9-10-24(34)22-39-25-11-7-6-8-12-25/h6-8,11-18,20,24H,9-10,19,21-22H2,1-5H3/t24-/m0/s1
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9.80n/an/an/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Binding affinity to human caspase 3


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM13126
PNG
((2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hyd...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](C(C)C)C(=O)NO |r|
Show InChI InChI=1S/C19H24N2O5S/c1-14(2)18(19(22)20-23)21(13-15-7-5-4-6-8-15)27(24,25)17-11-9-16(26-3)10-12-17/h4-12,14,18,23H,13H2,1-3H3,(H,20,22)/t18-/m1/s1
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11n/an/an/an/an/an/an/an/a



University Hospital M£nster

Curated by ChEMBL


Assay Description
Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incuba...


J Med Chem 55: 4714-27 (2012)


Article DOI: 10.1021/jm300199g
BindingDB Entry DOI: 10.7270/Q2GQ6ZTT
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



Bayer HealthCare

Curated by ChEMBL


Assay Description
Binding affinity to NAALADase


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (Human))
BDBM50200315
PNG
((S)-1-(4-(2-bromoethoxy)benzyl)-5-[1-(2-phenoxymet...)
Show SMILES BrCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1S/C28H27BrN2O6S/c29-14-16-36-23-10-8-20(9-11-23)18-30-26-13-12-24(17-25(26)27(32)28(30)33)38(34,35)31-15-4-5-21(31)19-37-22-6-2-1-3-7-22/h1-3,6-13,17,21H,4-5,14-16,18-19H2/t21-/m0/s1
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12.6n/an/an/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Binding affinity to human caspase 3


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50200313
PNG
((S)-5-[1-(2-methoxymethylpyrrolidinyl)sulfonyl]-1-...)
Show SMILES CCCC[Sn](CCCC)(CCCC)c1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COC)cc1
Show InChI InChI=1S/C21H21N2O5S.3C4H9.Sn/c1-28-14-16-8-5-11-23(16)29(26,27)17-9-10-19-18(12-17)20(24)21(25)22(19)13-15-6-3-2-4-7-15;3*1-3-4-2;/h3-4,6-7,9-10,12,16H,5,8,11,13-14H2,1H3;3*1,3-4H2,2H3;/t16-;;;;/m0..../s1
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12.6n/an/an/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Binding affinity to human caspase 3


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10320
PNG
((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
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15n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-3 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate add...


J Med Chem 56: 4509-20 (2013)


Article DOI: 10.1021/jm400257a
BindingDB Entry DOI: 10.7270/Q2MP54N5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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



Bayer HealthCare

Curated by ChEMBL


Assay Description
Binding affinity to NAALADase


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
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



Bayer HealthCare

Curated by ChEMBL


Assay Description
Binding affinity to NAALADase


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50200309
PNG
((S)-1-(4-(2-fluoroethoxy)benzyl)-5-[1-(2-methoxyme...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCCF)cc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C23H25FN2O6S/c1-31-15-17-3-2-11-26(17)33(29,30)19-8-9-21-20(13-19)22(27)23(28)25(21)14-16-4-6-18(7-5-16)32-12-10-24/h4-9,13,17H,2-3,10-12,14-15H2,1H3/t17-/m0/s1
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17.9n/an/an/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Binding affinity to human caspase 3


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50398809
PNG
(CHEMBL2177510)
Show SMILES OC(=O)[C@@H](F)C[C@@H](CP(O)(O)=O)C(O)=O |r|
Show InChI InChI=1S/C6H10FO7P/c7-4(6(10)11)1-3(5(8)9)2-15(12,13)14/h3-4H,1-2H2,(H,8,9)(H,10,11)(H2,12,13,14)/t3-,4-/m0/s1
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22n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Inhibition of NAALADase activity in human LNCaP cell membranes assessed as inhibition of [3H]NAG conversion to [3H]glutamate after 30 mins by liquid ...


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM13126
PNG
((2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hyd...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](C(C)C)C(=O)NO |r|
Show InChI InChI=1S/C19H24N2O5S/c1-14(2)18(19(22)20-23)21(13-15-7-5-4-6-8-15)27(24,25)17-11-9-16(26-3)10-12-17/h4-12,14,18,23H,13H2,1-3H3,(H,20,22)/t18-/m1/s1
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23n/an/an/an/an/an/an/an/a



University Hospital M£nster

Curated by ChEMBL


Assay Description
Inhibition of MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incuba...


J Med Chem 55: 4714-27 (2012)


Article DOI: 10.1021/jm300199g
BindingDB Entry DOI: 10.7270/Q2GQ6ZTT
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



Bayer HealthCare

Curated by ChEMBL


Assay Description
Binding affinity to NAALADase


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (Human))
BDBM50200307
PNG
((S)-1-(4-hydroxybenzyl)-5-[1-(2-methoxymethylpyrro...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(O)cc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C21H22N2O6S/c1-29-13-15-3-2-10-23(15)30(27,28)17-8-9-19-18(11-17)20(25)21(26)22(19)12-14-4-6-16(24)7-5-14/h4-9,11,15,24H,2-3,10,12-13H2,1H3/t15-/m0/s1
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23.5n/an/an/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Binding affinity to human caspase 3


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Mus musculus)
BDBM50304499
PNG
(3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-[4-(2-bromoeth...)
Show SMILES COc1cc(CC2=C(C(=O)OC2(O)c2ccc(OCCBr)cc2)c2ccc3OCOc3c2)cc(OC)c1OC |t:6|
Show InChI InChI=1S/C29H27BrO9/c1-33-24-13-17(14-25(34-2)27(24)35-3)12-21-26(18-4-9-22-23(15-18)38-16-37-22)28(31)39-29(21,32)19-5-7-20(8-6-19)36-11-10-30/h4-9,13-15,32H,10-12,16H2,1-3H3
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25n/an/an/an/an/an/an/an/a



University Hospital M£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes


Bioorg Med Chem 17: 7197-208 (2009)


Article DOI: 10.1016/j.bmc.2009.08.058
BindingDB Entry DOI: 10.7270/Q27S7NVF
More data for this
Ligand-Target Pair
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