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Compile Data Set for Download or QSAR

Found 199 hits with Last Name = 'welch' and Initial = 'mj'   
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
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50005118
PNG
((S)-3,5-Dichloro-N-(1-ethyl-pyrrolidin-2-ylmethyl)...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
Show InChI InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro binding affinity against dopamine receptor D2 in rat striata; value ranges from 1.8-3.0 nM


J Med Chem 33: 2430-7 (1990)


Article DOI: 10.1021/jm00171a017
BindingDB Entry DOI: 10.7270/Q23J3BXF
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10351
PNG
(1-(4-Methoxybenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1
Show InChI InChI=1/C26H25N3O6S/c1-34-20-8-6-18(7-9-20)16-28-24-11-10-22(14-23(24)25(30)26(28)31)36(32,33)29-13-3-4-19(29)17-35-21-5-2-12-27-15-21/h2,5-12,14-15,19H,3-4,13,16-17H2,1H3/t19-/s2
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4.40n/a 3.90n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50005118
PNG
((S)-3,5-Dichloro-N-(1-ethyl-pyrrolidin-2-ylmethyl)...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
Show InChI InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1
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5.10n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]-Spiperone binding to Dopamine receptor D2 in Macaca nemestrina striatal membranes (using L-tartrate salt of authentic rac...


J Med Chem 33: 2430-7 (1990)


Article DOI: 10.1021/jm00171a017
BindingDB Entry DOI: 10.7270/Q23J3BXF
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50055281
PNG
(2-Ethyl-isothiourea | CHEMBL321691 | ETHYLISOTHIOU...)
Show SMILES CCSC(N)=N
Show InChI InChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)
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5.20n/an/an/an/an/an/an/an/a



Washington University Medical School

Curated by ChEMBL


Assay Description
Binding affinity against mouse Inducible nitric oxide synthase (iNOS)


J Med Chem 39: 5110-8 (1997)


Article DOI: 10.1021/jm960481q
BindingDB Entry DOI: 10.7270/Q29W0DKZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dopamine receptor


(Homo sapiens (Human))
BDBM50005118
PNG
((S)-3,5-Dichloro-N-(1-ethyl-pyrrolidin-2-ylmethyl)...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
Show InChI InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1
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8.70n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 in Macaca nemestrina striatal membranes


J Med Chem 33: 2430-7 (1990)


Article DOI: 10.1021/jm00171a017
BindingDB Entry DOI: 10.7270/Q23J3BXF
More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50228777
PNG
(CHEMBL80127)
Show SMILES CCCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
Show InChI InChI=1S/C16H22Cl2N2O3/c1-3-6-20-7-4-5-10(20)9-19-16(22)13-14(21)11(17)8-12(18)15(13)23-2/h8,10,21H,3-7,9H2,1-2H3,(H,19,22)/t10-/m0/s1
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17n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 in Macaca nemestrina striatal membranes


J Med Chem 33: 2430-7 (1990)


Article DOI: 10.1021/jm00171a017
BindingDB Entry DOI: 10.7270/Q23J3BXF
More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50228772
PNG
(CHEMBL418922)
Show SMILES CCCCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
Show InChI InChI=1S/C17H24Cl2N2O3/c1-3-4-7-21-8-5-6-11(21)10-20-17(23)14-15(22)12(18)9-13(19)16(14)24-2/h9,11,22H,3-8,10H2,1-2H3,(H,20,23)/t11-/m0/s1
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41n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 in Macaca nemestrina striatal membranes


J Med Chem 33: 2430-7 (1990)


Article DOI: 10.1021/jm00171a017
BindingDB Entry DOI: 10.7270/Q23J3BXF
More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50228774
PNG
(CHEMBL80126)
Show SMILES COc1c(Cl)cc(Cl)c(O)c1C(=O)NC[C@@H]1CCCN1CCCCF
Show InChI InChI=1S/C17H23Cl2FN2O3/c1-25-16-13(19)9-12(18)15(23)14(16)17(24)21-10-11-5-4-8-22(11)7-3-2-6-20/h9,11,23H,2-8,10H2,1H3,(H,21,24)/t11-/m0/s1
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89n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 in Macaca nemestrina striatal membranes


J Med Chem 33: 2430-7 (1990)


Article DOI: 10.1021/jm00171a017
BindingDB Entry DOI: 10.7270/Q23J3BXF
More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50228776
PNG
(CHEMBL81778)
Show SMILES COc1c(Cl)cc(Cl)c(O)c1C(=O)NC[C@@H]1CCCN1CCCF
Show InChI InChI=1S/C16H21Cl2FN2O3/c1-24-15-12(18)8-11(17)14(22)13(15)16(23)20-9-10-4-2-6-21(10)7-3-5-19/h8,10,22H,2-7,9H2,1H3,(H,20,23)/t10-/m0/s1
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130n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 in Macaca nemestrina striatal membranes


J Med Chem 33: 2430-7 (1990)


Article DOI: 10.1021/jm00171a017
BindingDB Entry DOI: 10.7270/Q23J3BXF
More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50228771
PNG
(CHEMBL312602)
Show SMILES COc1c(Cl)cc(Cl)c(O)c1C(=O)NC[C@@H]1CCCN1CCF
Show InChI InChI=1S/C15H19Cl2FN2O3/c1-23-14-11(17)7-10(16)13(21)12(14)15(22)19-8-9-3-2-5-20(9)6-4-18/h7,9,21H,2-6,8H2,1H3,(H,19,22)/t9-/m0/s1
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159n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 in Macaca nemestrina striatal membranes


J Med Chem 33: 2430-7 (1990)


Article DOI: 10.1021/jm00171a017
BindingDB Entry DOI: 10.7270/Q23J3BXF
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50216057
PNG
(CHEMBL226539 | N-[6,7-dimethoxy-3,4-dihydro-1H-iso...)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3cc(C)ccc3OCCF)Cc2cc1OC
Show InChI InChI=1S/C25H33FN2O4/c1-18-6-7-22(32-13-9-26)21(14-18)25(29)27-10-4-5-11-28-12-8-19-15-23(30-2)24(31-3)16-20(19)17-28/h6-7,14-16H,4-5,8-13,17H2,1-3H3,(H,27,29)
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330n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from sigma 1 receptor in guinea pig brain membrane after 90 mins


J Med Chem 50: 3194-204 (2007)


Article DOI: 10.1021/jm0614883
BindingDB Entry DOI: 10.7270/Q23T9GX4
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50216059
PNG
(CHEMBL226540 | N-[4-(6,7-dimethoxy-3,4-dihydro-1H-...)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3cc(Br)ccc3OCCF)Cc2cc1OC
Show InChI InChI=1S/C24H30BrFN2O4/c1-30-22-13-17-7-11-28(16-18(17)14-23(22)31-2)10-4-3-9-27-24(29)20-15-19(25)5-6-21(20)32-12-8-26/h5-6,13-15H,3-4,7-12,16H2,1-2H3,(H,27,29)
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1.08E+3n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from sigma 1 receptor in guinea pig brain membrane after 90 mins


J Med Chem 50: 3194-204 (2007)


Article DOI: 10.1021/jm0614883
BindingDB Entry DOI: 10.7270/Q23T9GX4
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50216055
PNG
(CHEMBL387741 | N-[4-(6,7-dimethoxy-3,4-dihydro-1H-...)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3cc(I)ccc3OCCF)Cc2cc1OC
Show InChI InChI=1S/C24H30FIN2O4/c1-30-22-13-17-7-11-28(16-18(17)14-23(22)31-2)10-4-3-9-27-24(29)20-15-19(26)5-6-21(20)32-12-8-25/h5-6,13-15H,3-4,7-12,16H2,1-2H3,(H,27,29)
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1.30E+3n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from sigma 1 receptor in guinea pig brain membrane after 90 mins


J Med Chem 50: 3194-204 (2007)


Article DOI: 10.1021/jm0614883
BindingDB Entry DOI: 10.7270/Q23T9GX4
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50216056
PNG
((N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-...)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3cc(I)cc(OC)c3OCCF)Cc2cc1OC
Show InChI InChI=1S/C25H32FIN2O5/c1-31-21-12-17-6-10-29(16-18(17)13-22(21)32-2)9-5-4-8-28-25(30)20-14-19(27)15-23(33-3)24(20)34-11-7-26/h12-15H,4-11,16H2,1-3H3,(H,28,30)
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2.15E+3n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from sigma 1 receptor in guinea pig brain membrane after 90 mins


J Med Chem 50: 3194-204 (2007)


Article DOI: 10.1021/jm0614883
BindingDB Entry DOI: 10.7270/Q23T9GX4
More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50228775
PNG
(CHEMBL77448)
Show SMILES COc1c(Cl)cc(Cl)c(O)c1C(=O)NC[C@@H]1CCCN1CCC(C)F
Show InChI InChI=1S/C17H23Cl2FN2O3/c1-10(20)5-7-22-6-3-4-11(22)9-21-17(24)14-15(23)12(18)8-13(19)16(14)25-2/h8,10-11,23H,3-7,9H2,1-2H3,(H,21,24)/t10?,11-/m0/s1
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2.61E+3n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 in Macaca nemestrina striatal membranes


J Med Chem 33: 2430-7 (1990)


Article DOI: 10.1021/jm00171a017
BindingDB Entry DOI: 10.7270/Q23J3BXF
More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50228773
PNG
(CHEMBL2021339)
Show SMILES COc1c(Cl)cc(Cl)c(O)c1C(=O)NC[C@H]1CCCN1CCC(C)F
Show InChI InChI=1/C17H23Cl2FN2O3/c1-10(20)5-7-22-6-3-4-11(22)9-21-17(24)14-15(23)12(18)8-13(19)16(14)25-2/h8,10-11,23H,3-7,9H2,1-2H3,(H,21,24)/t10?,11-/s2
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2.62E+3n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 in Macaca nemestrina striatal membranes


J Med Chem 33: 2430-7 (1990)


Article DOI: 10.1021/jm00171a017
BindingDB Entry DOI: 10.7270/Q23J3BXF
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50216058
PNG
(5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquin...)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3cc(Br)cc(OC)c3OCCF)Cc2cc1OC
Show InChI InChI=1S/C25H32BrFN2O5/c1-31-21-12-17-6-10-29(16-18(17)13-22(21)32-2)9-5-4-8-28-25(30)20-14-19(26)15-23(33-3)24(20)34-11-7-27/h12-15H,4-11,16H2,1-3H3,(H,28,30)
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1.53E+4n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from sigma 1 receptor in guinea pig brain membrane after 90 mins


J Med Chem 50: 3194-204 (2007)


Article DOI: 10.1021/jm0614883
BindingDB Entry DOI: 10.7270/Q23T9GX4
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50216060
PNG
(CHEMBL389261 | [N-(6,7-dimethoxy-3,4-dihydro-1H-is...)
Show SMILES COc1cc2CCN(CCNC(=O)c3cc(C)ccc3OCCF)Cc2cc1OC
Show InChI InChI=1S/C23H29FN2O4/c1-16-4-5-20(30-11-7-24)19(12-16)23(27)25-8-10-26-9-6-17-13-21(28-2)22(29-3)14-18(17)15-26/h4-5,12-14H,6-11,15H2,1-3H3,(H,25,27)
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2.28E+4n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H](+)pentazocine from sigma 1 receptor in guinea pig brain membrane after 90 mins


J Med Chem 50: 3194-204 (2007)


Article DOI: 10.1021/jm0614883
BindingDB Entry DOI: 10.7270/Q23T9GX4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50391056
PNG
(CHEMBL2088421)
Show SMILES COc1ccc(NC(=O)N(CCCCC2CCCCC2)CCc2ccc(SC(C)(C)C(O)=O)cc2)cc1
Show InChI InChI=1S/C30H42N2O4S/c1-30(2,28(33)34)37-27-18-12-24(13-19-27)20-22-32(21-8-7-11-23-9-5-4-6-10-23)29(35)31-25-14-16-26(36-3)17-15-25/h12-19,23H,4-11,20-22H2,1-3H3,(H,31,35)(H,33,34)
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n/an/a 0.280n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha-LBD expressed in HEK293 cells co-expressing GAL4-DBD after 16 to 19 hrs by beta lactamase reporter gene assay


Bioorg Med Chem Lett 22: 6233-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.010
BindingDB Entry DOI: 10.7270/Q25M66SF
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50099491
PNG
(2-(4-(2-(3-cyclohexyl-1-(4-cyclohexylbutyl)ureido)...)
Show SMILES CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(O)=O
Show InChI InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)
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n/an/a 0.460n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha-LBD expressed in HEK293 cells co-expressing GAL4-DBD after 16 to 19 hrs by beta lactamase reporter gene assay


Bioorg Med Chem Lett 22: 6233-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.010
BindingDB Entry DOI: 10.7270/Q25M66SF
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50391057
PNG
(CHEMBL2088422)
Show SMILES COc1cccc(NC(=O)N(CCCCC2CCCCC2)CCc2ccc(SC(C)(C)C(O)=O)cc2)c1
Show InChI InChI=1S/C30H42N2O4S/c1-30(2,28(33)34)37-27-17-15-24(16-18-27)19-21-32(20-8-7-12-23-10-5-4-6-11-23)29(35)31-25-13-9-14-26(22-25)36-3/h9,13-18,22-23H,4-8,10-12,19-21H2,1-3H3,(H,31,35)(H,33,34)
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n/an/a 0.590n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha-LBD expressed in HEK293 cells co-expressing GAL4-DBD after 16 to 19 hrs by beta lactamase reporter gene assay


Bioorg Med Chem Lett 22: 6233-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.010
BindingDB Entry DOI: 10.7270/Q25M66SF
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50099489
PNG
(2-(4-{2-[1-(4-Cyclohexyl-butyl)-3-(2-methoxy-pheny...)
Show SMILES COc1ccccc1NC(=O)N(CCCCC1CCCCC1)CCc1ccc(SC(C)(C)C(O)=O)cc1
Show InChI InChI=1S/C30H42N2O4S/c1-30(2,28(33)34)37-25-18-16-24(17-19-25)20-22-32(21-10-9-13-23-11-5-4-6-12-23)29(35)31-26-14-7-8-15-27(26)36-3/h7-8,14-19,23H,4-6,9-13,20-22H2,1-3H3,(H,31,35)(H,33,34)
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n/an/a 1.90n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha-LBD expressed in HEK293 cells co-expressing GAL4-DBD after 16 to 19 hrs by beta lactamase reporter gene assay


Bioorg Med Chem Lett 22: 6233-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.010
BindingDB Entry DOI: 10.7270/Q25M66SF
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10246
PNG
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/s2
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n/an/a 3.80n/an/an/an/a7.437



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10352
PNG
(1-(4-Methylthiobenzyl)-5-(2-(pyridin-3-yl-oxymethy...)
Show SMILES CSc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1
Show InChI InChI=1/C26H25N3O5S2/c1-35-21-8-6-18(7-9-21)16-28-24-11-10-22(14-23(24)25(30)26(28)31)36(32,33)29-13-3-4-19(29)17-34-20-5-2-12-27-15-20/h2,5-12,14-15,19H,3-4,13,16-17H2,1H3/t19-/s2
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n/an/a 4.40n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))
BDBM10357
PNG
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Show SMILES CCC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1/C21H34N4O10/c1-5-10(2)17(22-12(4)28)20(34)24-14(6-7-15(29)30)19(33)25-18(11(3)27)21(35)23-13(9-26)8-16(31)32/h9-11,13-14,17-18,27H,5-8H2,1-4H3,(H,22,28)(H,23,35)(H,24,34)(H,25,33)(H,29,30)(H,31,32)/t10?,11?,13-,14-,17-,18-/s2
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n/an/a 4.70n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10350
PNG
(1-Benzyl-5-(2-(pyridin-3-yl-oxymethyl)-pyrrolidine...)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1cccnc1
Show InChI InChI=1/C25H23N3O5S/c29-24-22-14-21(10-11-23(22)27(25(24)30)16-18-6-2-1-3-7-18)34(31,32)28-13-5-8-19(28)17-33-20-9-4-12-26-15-20/h1-4,6-7,9-12,14-15,19H,5,8,13,16-17H2/t19-/s2
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n/an/a 5.20n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10347
PNG
((S)-1-(6-Fluoropyridin-2-yl-methyl)-5-(2-phenoxyme...)
Show SMILES Fc1cccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)n1
Show InChI InChI=1/C24H20FN3O5S/c25-22-8-4-5-16(26-22)14-27-21-10-9-19(13-20(21)23(29)24(27)30)34(31,32)28-12-11-17(28)15-33-18-6-2-1-3-7-18/h1-10,13,17H,11-12,14-15H2/t17-/s2
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n/an/a 5.80n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM10355
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/s2
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n/an/a 8.10n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10353
PNG
(1-(4-Fluorobenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-p...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1
Show InChI InChI=1/C25H22FN3O5S/c26-18-7-5-17(6-8-18)15-28-23-10-9-21(13-22(23)24(30)25(28)31)35(32,33)29-12-2-3-19(29)16-34-20-4-1-11-27-14-20/h1,4-11,13-14,19H,2-3,12,15-16H2/t19-/s2
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n/an/a 8.40n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10341
PNG
((S)-1-(4-Methoxybenzyl)-5-(2-phenoxymethyl-azetidi...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1/C26H24N2O6S/c1-33-20-9-7-18(8-10-20)16-27-24-12-11-22(15-23(24)25(29)26(27)30)35(31,32)28-14-13-19(28)17-34-21-5-3-2-4-6-21/h2-12,15,19H,13-14,16-17H2,1H3/t19-/s2
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n/an/a 8.40n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM10246
PNG
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/s2
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n/an/a 8.5n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (Human))
BDBM10343
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-phenoxymethyl-azetidin...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1/C25H21FN2O5S/c26-18-8-6-17(7-9-18)15-27-23-11-10-21(14-22(23)24(29)25(27)30)34(31,32)28-13-12-19(28)16-33-20-4-2-1-3-5-20/h1-11,14,19H,12-13,15-16H2/t19-/s2
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n/an/a 8.80n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10337
PNG
((S)-1-(6-Fluoro-pyridin-2-yl-methyl)-5-(2-phenoxym...)
Show SMILES Fc1cccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)n1
Show InChI InChI=1/C25H22FN3O5S/c26-23-10-4-6-17(27-23)15-28-22-12-11-20(14-21(22)24(30)25(28)31)35(32,33)29-13-5-7-18(29)16-34-19-8-2-1-3-9-19/h1-4,6,8-12,14,18H,5,7,13,15-16H2/t18-/s2
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n/an/a 9.10n/an/an/an/a7.437



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10344
PNG
((S)-1-(2-Fluorobenzyl)-5-(2-phenoxymethyl-azetidin...)
Show SMILES Fc1ccccc1CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CC[C@H]1COc1ccccc1
Show InChI InChI=1/C25H21FN2O5S/c26-22-9-5-4-6-17(22)15-27-23-11-10-20(14-21(23)24(29)25(27)30)34(31,32)28-13-12-18(28)16-33-19-7-2-1-3-8-19/h1-11,14,18H,12-13,15-16H2/t18-/s2
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n/an/a 9.40n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10340
PNG
((S)-1-Benzyl-5-(2-phenoxymethyl-azetidine-1-sulfon...)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CC[C@H]1COc1ccccc1
Show InChI InChI=1/C25H22N2O5S/c28-24-22-15-21(11-12-23(22)26(25(24)29)16-18-7-3-1-4-8-18)33(30,31)27-14-13-19(27)17-32-20-9-5-2-6-10-20/h1-12,15,19H,13-14,16-17H2/t19-/s2
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n/an/a 9.70n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
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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n/an/a 9.70n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3


Bioorg Med Chem Lett 16: 5041-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.045
BindingDB Entry DOI: 10.7270/Q2J9661W
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10335
PNG
((S)-1-(6-Fluoropyridin-3-yl-methyl)-5-(2-phenoxyme...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cn1
Show InChI InChI=1/C25H22FN3O5S/c26-23-11-8-17(14-27-23)15-28-22-10-9-20(13-21(22)24(30)25(28)31)35(32,33)29-12-4-5-18(29)16-34-19-6-2-1-3-7-19/h1-3,6-11,13-14,18H,4-5,12,15-16H2/t18-/s2
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n/an/a 10.3n/an/an/an/a7.437



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10345
PNG
((S)-1-(6-Fluoropyridin-3-ylmethyl)-5-(2-phenoxymet...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)cn1
Show InChI InChI=1/C24H20FN3O5S/c25-22-9-6-16(13-26-22)14-27-21-8-7-19(12-20(21)23(29)24(27)30)34(31,32)28-11-10-17(28)15-33-18-4-2-1-3-5-18/h1-9,12-13,17H,10-11,14-15H2/t17-/s2
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n/an/a 10.9n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10342
PNG
((S)-1-(4-Methylthiobenzyl)-5-(2-phenoxymethyl-azet...)
Show SMILES CSc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1/C26H24N2O5S2/c1-34-21-9-7-18(8-10-21)16-27-24-12-11-22(15-23(24)25(29)26(27)30)35(31,32)28-14-13-19(28)17-33-20-5-3-2-4-6-20/h2-12,15,19H,13-14,16-17H2,1H3/t19-/s2
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n/an/a 11.3n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10333
PNG
(4-[(2,3-dioxo-5-{[(2S)-2-(phenoxymethyl)pyrrolidin...)
Show SMILES CC(=O)Oc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1/C28H26N2O7S/c1-19(31)37-23-11-9-20(10-12-23)17-29-26-14-13-24(16-25(26)27(32)28(29)33)38(34,35)30-15-5-6-21(30)18-36-22-7-3-2-4-8-22/h2-4,7-14,16,21H,5-6,15,17-18H2,1H3/t21-/s2
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n/an/a 12n/an/an/an/a7.437



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10331
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-phenoxymethyl-pyrrolid...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1/C26H23FN2O5S/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-/s2
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n/an/a 12.1n/an/an/an/a7.437



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10323
PNG
((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1/C26H24N2O5S/c29-25-23-16-22(13-14-24(23)27(26(25)30)17-19-8-3-1-4-9-19)34(31,32)28-15-7-10-20(28)18-33-21-11-5-2-6-12-21/h1-6,8-9,11-14,16,20H,7,10,15,17-18H2/t20-/s2
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n/an/a 12.2n/an/an/an/a7.437



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10332
PNG
((S)-1-(4-Methylthiobenzyl)-5-(2-phenoxymethyl-pyrr...)
Show SMILES CSc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1/C27H26N2O5S2/c1-35-22-11-9-19(10-12-22)17-28-25-14-13-23(16-24(25)26(30)27(28)31)36(32,33)29-15-5-6-20(29)18-34-21-7-3-2-4-8-21/h2-4,7-14,16,20H,5-6,15,17-18H2,1H3/t20-/s2
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n/an/a 12.4n/an/an/an/a7.437



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
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
Show InChI InChI=1/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-/s2
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n/an/a 13.5n/an/an/an/a7.437



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM10350
PNG
(1-Benzyl-5-(2-(pyridin-3-yl-oxymethyl)-pyrrolidine...)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1cccnc1
Show InChI InChI=1/C25H23N3O5S/c29-24-22-14-21(10-11-23(22)27(25(24)30)16-18-6-2-1-3-7-18)34(31,32)28-13-5-8-19(28)17-33-20-9-4-12-26-15-20/h1-4,6-7,9-12,14-15,19H,5,8,13,16-17H2/t19-/s2
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n/an/a 14.1n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
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
Show InChI InChI=1/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-/s2
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n/an/a 14.5n/an/an/an/a7.437



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM10335
PNG
((S)-1-(6-Fluoropyridin-3-yl-methyl)-5-(2-phenoxyme...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cn1
Show InChI InChI=1/C25H22FN3O5S/c26-23-11-8-17(14-27-23)15-28-22-10-9-20(13-21(22)24(30)25(28)31)35(32,33)29-12-4-5-18(29)16-34-19-6-2-1-3-7-19/h1-3,6-11,13-14,18H,4-5,12,15-16H2/t18-/s2
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n/an/a 14.5n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM10353
PNG
(1-(4-Fluorobenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-p...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1
Show InChI InChI=1/C25H22FN3O5S/c26-18-7-5-17(6-8-18)15-28-23-10-9-21(13-22(23)24(30)25(28)31)35(32,33)29-12-2-3-19(29)16-34-20-4-1-11-27-14-20/h1,4-11,13-14,19H,2-3,12,15-16H2/t19-/s2
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n/an/a 15.1n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM10351
PNG
(1-(4-Methoxybenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1
Show InChI InChI=1/C26H25N3O6S/c1-34-20-8-6-18(7-9-20)16-28-24-11-10-22(14-23(24)25(30)26(28)31)36(32,33)29-13-3-4-19(29)17-35-21-5-2-12-27-15-21/h2,5-12,14-15,19H,3-4,13,16-17H2,1H3/t19-/s2
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n/an/a 15.1n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM10345
PNG
((S)-1-(6-Fluoropyridin-3-ylmethyl)-5-(2-phenoxymet...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)cn1
Show InChI InChI=1/C24H20FN3O5S/c25-22-9-6-16(13-26-22)14-27-21-8-7-19(12-20(21)23(29)24(27)30)34(31,32)28-11-10-17(28)15-33-18-4-2-1-3-5-18/h1-9,12-13,17H,10-11,14-15H2/t17-/s2
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n/an/a 17n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
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