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Compile Data Set for Download or QSAR

Found 75 hits of ec50 data for polymerid = 1074,118,50001913   
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
Caspase-7


(Homo sapiens (Human))		BDBM50273338
PNG
((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...)
Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccc(F)cc2F)nn1 |r|
Show InChI InChI=1S/C24H22F3N5O5S/c25-7-9-30-12-16(28-29-30)13-31-21-5-4-18(11-19(21)23(33)24(31)34)38(35,36)32-8-1-2-17(32)14-37-22-6-3-15(26)10-20(22)27/h3-6,10-12,17H,1-2,7-9,13-14H2/t17-/m0/s1
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n/an/an/an/a 2.20n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate

J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM50273991
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(pyrimidin-4-yloxymeth...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccncn2)cc1 |r|
Show InChI InChI=1S/C24H21FN4O5S/c25-17-5-3-16(4-6-17)13-28-21-8-7-19(12-20(21)23(30)24(28)31)35(32,33)29-11-1-2-18(29)14-34-22-9-10-26-15-27-22/h3-10,12,15,18H,1-2,11,13-14H2/t18-/m0/s1
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n/an/an/an/a 2.30n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate

J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
RNA-binding protein FXR1


(Human)		BDBM504302
PNG
(3α,7α,11β,23-tetrahydroxy-6α-e...)
Show SMILES CC[C@H]1[C@@H](O)C2C3CC[C@H]([C@H](C)CCOS(O)(=O)=O)[C@@]3(C)C[C@H](O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |r|
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n/an/an/an/a 7.5n/an/an/an/a


TBA

Assay Description
AlphaScreen was used with the aim of identifying novel modulators by taking advantage of the bimolecular interaction prevailing between FXR and the L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MC935W
More data for this
Ligand-Target Pair
RNA-binding protein FXR1


(Human)		BDBM504302
PNG
(3α,7α,11β,23-tetrahydroxy-6α-e...)
Show SMILES CC[C@H]1[C@@H](O)C2C3CC[C@H]([C@H](C)CCOS(O)(=O)=O)[C@@]3(C)C[C@H](O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |r|
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n/an/an/an/a 7.5n/an/an/an/a


TBA

Assay Description
AlphaScreen was used with the aim of identifying novel modulators by taking advantage of the bimolecular interaction prevailing between FXR and the L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MC935W
More data for this
Ligand-Target Pair
RNA-binding protein FXR1


(Human)		BDBM504302
PNG
(3α,7α,11β,23-tetrahydroxy-6α-e...)
Show SMILES CC[C@H]1[C@@H](O)C2C3CC[C@H]([C@H](C)CCOS(O)(=O)=O)[C@@]3(C)C[C@H](O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |r|
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n/an/an/an/a 7.5n/an/an/an/a


TBA

Assay Description
AlphaScreen was used with the aim of identifying novel modulators by taking advantage of the bimolecular interaction prevailing between FXR and the L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MC935W
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM50273927
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(4-fluorophenoxymethyl...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C26H22F2N2O5S/c27-18-5-3-17(4-6-18)15-29-24-12-11-22(14-23(24)25(31)26(29)32)36(33,34)30-13-1-2-20(30)16-35-21-9-7-19(28)8-10-21/h3-12,14,20H,1-2,13,15-16H2/t20-/m0/s1
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n/an/an/an/a 8n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate

J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM50273929
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(2,4-difluorophenoxyme...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccc(F)cc2F)cc1 |r|
Show InChI InChI=1S/C26H21F3N2O5S/c27-17-5-3-16(4-6-17)14-30-23-9-8-20(13-21(23)25(32)26(30)33)37(34,35)31-11-1-2-19(31)15-36-24-10-7-18(28)12-22(24)29/h3-10,12-13,19H,1-2,11,14-15H2/t19-/m0/s1
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n/an/an/an/a 13n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate

J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM50273928
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(3-fluorophenoxymethyl...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccc(F)c2)cc1 |r|
Show InChI InChI=1S/C26H22F2N2O5S/c27-18-8-6-17(7-9-18)15-29-24-11-10-22(14-23(24)25(31)26(29)32)36(33,34)30-12-2-4-20(30)16-35-21-5-1-3-19(28)13-21/h1,3,5-11,13-14,20H,2,4,12,15-16H2/t20-/m0/s1
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n/an/an/an/a 13.5n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate

J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM50273990
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(tetrahydro-2H-pyran-4...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COC2CCOCC2)cc1 |r|
Show InChI InChI=1S/C25H27FN2O6S/c26-18-5-3-17(4-6-18)15-27-23-8-7-21(14-22(23)24(29)25(27)30)35(31,32)28-11-1-2-19(28)16-34-20-9-12-33-13-10-20/h3-8,14,19-20H,1-2,9-13,15-16H2/t19-/m0/s1
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n/an/an/an/a 14.4n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate

J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
RNA-binding protein FXR1


(Human)		BDBM504304
PNG
(3α,7α,11β-rihydroxy-6α-ethyl-5...)
Show SMILES CC[C@H]1[C@@H](O)C2C3CC[C@H]([C@H](C)CCCOS(=O)(=O)O[Na])[C@@]3(C)C[C@H](O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |r|
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n/an/an/an/a 15n/an/an/an/a


TBA

Assay Description
AlphaScreen was used with the aim of identifying novel modulators by taking advantage of the bimolecular interaction prevailing between FXR and the L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MC935W
More data for this
Ligand-Target Pair
RNA-binding protein FXR1


(Human)		BDBM504304
PNG
(3α,7α,11β-rihydroxy-6α-ethyl-5...)
Show SMILES CC[C@H]1[C@@H](O)C2C3CC[C@H]([C@H](C)CCCOS(=O)(=O)O[Na])[C@@]3(C)C[C@H](O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |r|
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n/an/an/an/a 15n/an/an/an/a


TBA

Assay Description
AlphaScreen was used with the aim of identifying novel modulators by taking advantage of the bimolecular interaction prevailing between FXR and the L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MC935W
More data for this
Ligand-Target Pair
RNA-binding protein FXR1


(Human)		BDBM504304
PNG
(3α,7α,11β-rihydroxy-6α-ethyl-5...)
Show SMILES CC[C@H]1[C@@H](O)C2C3CC[C@H]([C@H](C)CCCOS(=O)(=O)O[Na])[C@@]3(C)C[C@H](O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |r|
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n/an/an/an/a 15n/an/an/an/a


TBA

Assay Description
AlphaScreen was used with the aim of identifying novel modulators by taking advantage of the bimolecular interaction prevailing between FXR and the L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MC935W
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM50273989
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(3,5-difluorophenoxyme...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cc(F)cc(F)c2)cc1 |r|
Show InChI InChI=1S/C26H21F3N2O5S/c27-17-5-3-16(4-6-17)14-30-24-8-7-22(13-23(24)25(32)26(30)33)37(34,35)31-9-1-2-20(31)15-36-21-11-18(28)10-19(29)12-21/h3-8,10-13,20H,1-2,9,14-15H2/t20-/m0/s1
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n/an/an/an/a 16.8n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate

J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM50273339
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-((1-(2-fluoroethyl)-1H...)
Show SMILES FCCn1cc(COC[C@@H]2CCCN2S(=O)(=O)c2ccc3N(Cc4ccc(F)cc4)C(=O)C(=O)c3c2)nn1 |r|
Show InChI InChI=1S/C25H25F2N5O5S/c26-9-11-30-14-19(28-29-30)15-37-16-20-2-1-10-32(20)38(35,36)21-7-8-23-22(12-21)24(33)25(34)31(23)13-17-3-5-18(27)6-4-17/h3-8,12,14,20H,1-2,9-11,13,15-16H2/t20-/m0/s1
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n/an/an/an/a 18.3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate

J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(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 |r|
Show InChI InChI=1S/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-/m0/s1
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n/an/an/an/a 19.8n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate

J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(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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n/an/an/an/a 25.3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate

J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM50273337
PNG
((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...)
Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)nn1 |r|
Show InChI InChI=1S/C24H24FN5O5S/c25-10-12-28-14-17(26-27-28)15-29-22-9-8-20(13-21(22)23(31)24(29)32)36(33,34)30-11-4-5-18(30)16-35-19-6-2-1-3-7-19/h1-3,6-9,13-14,18H,4-5,10-12,15-16H2/t18-/m0/s1
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n/an/an/an/a 28.2n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate

J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
RNA-binding protein FXR1


(Human)		BDBM504311
PNG
(3α,7α,11β-trihydroxy-6α-ethyl-...)
Show SMILES CC[C@H]1[C@@H](O)C2C3CC[C@H]([C@H](C)CCc4nc(=O)o[nH]4)[C@@]3(C)C[C@H](O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |r|
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n/an/an/an/a 29n/an/an/an/a


TBA

Assay Description
AlphaScreen was used with the aim of identifying novel modulators by taking advantage of the bimolecular interaction prevailing between FXR and the L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MC935W
More data for this
Ligand-Target Pair
RNA-binding protein FXR1


(Human)		BDBM504311
PNG
(3α,7α,11β-trihydroxy-6α-ethyl-...)
Show SMILES CC[C@H]1[C@@H](O)C2C3CC[C@H]([C@H](C)CCc4nc(=O)o[nH]4)[C@@]3(C)C[C@H](O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |r|
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n/an/an/an/a 29n/an/an/an/a


TBA

Assay Description
AlphaScreen was used with the aim of identifying novel modulators by taking advantage of the bimolecular interaction prevailing between FXR and the L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MC935W
More data for this
Ligand-Target Pair
Caspase-7


(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 |r|
Show InChI InChI=1S/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-/m0/s1
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n/an/an/an/a 29.4n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate

J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
RNA-binding protein FXR1


(Human)		BDBM504306
PNG
(US11034717, Compound B)
Show SMILES CC[C@H]1[C@@H](O)C2C3CC[C@H](C(C)CCOS(O)(=O)=O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |r|
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n/an/an/an/a 30n/an/an/an/a


TBA

Assay Description
AlphaScreen was used with the aim of identifying novel modulators by taking advantage of the bimolecular interaction prevailing between FXR and the L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MC935W
More data for this
Ligand-Target Pair
RNA-binding protein FXR1


(Human)		BDBM504310
PNG
(3α,7α,11β-trihydroxy-6α-ethyl-...)
Show SMILES CC[C@H]1[C@@H](O)C2C3CC[C@H]([C@H](C)Cc4nc(=O)o[nH]4)[C@@]3(C)C[C@H](O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |r|
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n/an/an/an/a 42n/an/an/an/a


TBA

Assay Description
AlphaScreen was used with the aim of identifying novel modulators by taking advantage of the bimolecular interaction prevailing between FXR and the L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MC935W
More data for this
Ligand-Target Pair
RNA-binding protein FXR1


(Human)		BDBM504310
PNG
(3α,7α,11β-trihydroxy-6α-ethyl-...)
Show SMILES CC[C@H]1[C@@H](O)C2C3CC[C@H]([C@H](C)Cc4nc(=O)o[nH]4)[C@@]3(C)C[C@H](O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |r|
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n/an/an/an/a 42n/an/an/an/a


TBA

Assay Description
AlphaScreen was used with the aim of identifying novel modulators by taking advantage of the bimolecular interaction prevailing between FXR and the L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MC935W
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM50273992
PNG
((S)-1-(2-Propynyl)-5-(2-(2,4-difluorophenoxymethyl...)
Show SMILES Fc1ccc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3N(CC#C)C(=O)C(=O)c3c2)c(F)c1 |r|
Show InChI InChI=1S/C22H18F2N2O5S/c1-2-9-25-19-7-6-16(12-17(19)21(27)22(25)28)32(29,30)26-10-3-4-15(26)13-31-20-8-5-14(23)11-18(20)24/h1,5-8,11-12,15H,3-4,9-10,13H2/t15-/m0/s1
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n/an/an/an/a 60.4n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate

J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM50273926
PNG
(1-(4-Fluorobenzyl)-5-(pyrrolidine-1-sulfonyl)isati...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCCC2)cc1
Show InChI InChI=1S/C19H17FN2O4S/c20-14-5-3-13(4-6-14)12-22-17-8-7-15(11-16(17)18(23)19(22)24)27(25,26)21-9-1-2-10-21/h3-8,11H,1-2,9-10,12H2
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n/an/an/an/a 78.6n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate

J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
RNA-binding protein FXR1


(Human)		BDBM504309
PNG
(US11034717, Compound L1)
Show SMILES CC[C@H]1[C@@H](O)C2C3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)C[C@H](O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |r|
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n/an/an/an/a 150n/an/an/an/a


TBA

Assay Description
AlphaScreen was used with the aim of identifying novel modulators by taking advantage of the bimolecular interaction prevailing between FXR and the L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MC935W
More data for this
Ligand-Target Pair
RNA-binding protein FXR1


(Human)		BDBM504309
PNG
(US11034717, Compound L1)
Show SMILES CC[C@H]1[C@@H](O)C2C3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)C[C@H](O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |r|
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n/an/an/an/a 150n/an/an/an/a


TBA

Assay Description
AlphaScreen was used with the aim of identifying novel modulators by taking advantage of the bimolecular interaction prevailing between FXR and the L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MC935W
More data for this
Ligand-Target Pair
RNA-binding protein FXR1


(Human)		BDBM504305
PNG
(US11034717, Compound A)
Show SMILES CC[C@H]1[C@@H](O)C2C3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |r|
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n/an/an/an/a 200n/an/an/an/a


TBA

Assay Description
AlphaScreen was used with the aim of identifying novel modulators by taking advantage of the bimolecular interaction prevailing between FXR and the L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MC935W
More data for this
Ligand-Target Pair
RNA-binding protein FXR1


(Human)		BDBM504301
PNG
(3α,7α,11β-trihydroxy-6α-ethyl-...)
Show SMILES CC[C@H]1[C@@H](O)C2C3CC[C@H]([C@H](C)CCO)[C@@]3(C)C[C@H](O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |r|
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n/an/an/an/a 230n/an/an/an/a


TBA

Assay Description
AlphaScreen was used with the aim of identifying novel modulators by taking advantage of the bimolecular interaction prevailing between FXR and the L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MC935W
More data for this
Ligand-Target Pair
RNA-binding protein FXR1


(Human)		BDBM504303
PNG
(3α,7α,11β-trihydroxy-6α-ethyl-...)
Show SMILES CC[C@H]1[C@@H](O)C2C3CC[C@H]([C@H](C)CCCO)[C@@]3(C)C[C@H](O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |r|
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n/an/an/an/a 264n/an/an/an/a


TBA

Assay Description
AlphaScreen was used with the aim of identifying novel modulators by taking advantage of the bimolecular interaction prevailing between FXR and the L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MC935W
More data for this
Ligand-Target Pair
RNA-binding protein FXR1


(Human)		BDBM504300
PNG
(3α,7α,11β-trihydroxy-6α-ethyl-...)
Show SMILES CC[C@H]1[C@@H](O)C2C3CC[C@H]([C@H](C)CC(O)=O)[C@@]3(C)C[C@H](O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |r|
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n/an/an/an/a 680n/an/an/an/a


TBA

Assay Description
AlphaScreen was used with the aim of identifying novel modulators by taking advantage of the bimolecular interaction prevailing between FXR and the L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2MC935W
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM77503
PNG
(MLS000697060 | N-(3-allyl-6-sulfamoyl-1,3-benzothi...)
Show SMILES NS(=O)(=O)c1ccc2n(CC=C)\c(=N\C(=O)c3cc(nc4ccccc34)-c3cccs3)sc2c1
Show InChI InChI=1S/C24H18N4O3S3/c1-2-11-28-20-10-9-15(34(25,30)31)13-22(20)33-24(28)27-23(29)17-14-19(21-8-5-12-32-21)26-18-7-4-3-6-16(17)18/h2-10,12-14H,1,11H2,(H2,25,30,31)/b27-24-
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n/an/an/an/a>3.16E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM36363
PNG
(CID6851947 | PAC-1 | US10166229, Example PAC-1)
Show SMILES Oc1c(CC=C)cccc1\C=N\NC(=O)CN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+
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n/an/an/an/a 4.50E+3n/an/a7.437



University of Illinois



Assay Description
Procaspase-7 activation assay; activation of procaspase-7 to caspase-7.

Nat Chem Biol 2: 543-50 (2006)


Article DOI: 10.1038/nchembio814
BindingDB Entry DOI: 10.7270/Q25M6426
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM77499
PNG
(2-(2-Methoxy-phenylamino)-8-methyl-quinoline-3-car...)
Show SMILES COc1ccccc1Nc1nc2c(C)cccc2cc1C#N
Show InChI InChI=1S/C18H15N3O/c1-12-6-5-7-13-10-14(11-19)18(21-17(12)13)20-15-8-3-4-9-16(15)22-2/h3-10H,1-2H3,(H,20,21)
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n/an/an/an/a 9.49E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM32018
PNG
(1,8-DIACETOXY-3-CARBOXYANTHRAQUINONE | 4,5-diaceto...)
Show SMILES CC(=O)Oc1cccc2C(=O)c3cc(cc(OC(C)=O)c3C(=O)c12)C(O)=O
Show InChI InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)
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n/an/an/an/a 1.48E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM77506
PNG
(2-keto-6-nitro-N-[1-(tetrahydrofuryl)ethyl]chromen...)
Show SMILES CC(NC(=O)c1cc2cc(ccc2oc1=O)[N+]([O-])=O)C1CCCO1
Show InChI InChI=1S/C16H16N2O6/c1-9(13-3-2-6-23-13)17-15(19)12-8-10-7-11(18(21)22)4-5-14(10)24-16(12)20/h4-5,7-9,13H,2-3,6H2,1H3,(H,17,19)
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n/an/an/an/a 2.02E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM71227
PNG
(6-Amino-4-(1H-indol-3-yl)-3-methyl-1,4-dihydro-pyr...)
Show SMILES Cc1[nH]nc2OC(=N)C(C#N)C(c3c[nH]c4ccccc34)c12
Show InChI InChI=1S/C16H13N5O/c1-8-13-14(10(6-17)15(18)22-16(13)21-20-8)11-7-19-12-5-3-2-4-9(11)12/h2-5,7,10,14,18-19H,1H3,(H,20,21)
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n/an/an/an/a 2.78E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B80
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM33057
PNG
(6-methyl-2-(1-naphthalenyl)-5-benzotriazolamine | ...)
Show SMILES Cc1cc2nn(nc2cc1N)-c1cccc2ccccc12
Show InChI InChI=1S/C17H14N4/c1-11-9-15-16(10-14(11)18)20-21(19-15)17-8-4-6-12-5-2-3-7-13(12)17/h2-10H,18H2,1H3
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n/an/an/an/a>8.52E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM77498
PNG
(5-(5-bromanylfuran-2-yl)-2,2-dimethyl-1,3,5,6-tetr...)
Show SMILES CC1(C)CC(=O)C2=C(C1)c1c(NC2c2ccc(Br)o2)ccc2ccccc12 |c:6|
Show InChI InChI=1S/C23H20BrNO2/c1-23(2)11-15-20-14-6-4-3-5-13(14)7-8-16(20)25-22(21(15)17(26)12-23)18-9-10-19(24)27-18/h3-10,22,25H,11-12H2,1-2H3
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n/an/an/an/a>8.52E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM77497
PNG
(MLS000522781 | N-[2-[1-(4-methylbenzyl)benzimidazo...)
Show SMILES CC(=O)NCCc1nc2ccccc2n1Cc1ccc(C)cc1
Show InChI InChI=1S/C19H21N3O/c1-14-7-9-16(10-8-14)13-22-18-6-4-3-5-17(18)21-19(22)11-12-20-15(2)23/h3-10H,11-13H2,1-2H3,(H,20,23)
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n/an/an/an/a>8.52E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM79431
PNG
(MLS000519824 | SMR000130242 | [4-(4-fluorophenyl)-...)
Show SMILES COc1ccc(Nc2ncc(C(=O)N3CCN(CC3)c3ccc(F)cc3)c3ccccc23)cc1
Show InChI InChI=1S/C27H25FN4O2/c1-34-22-12-8-20(9-13-22)30-26-24-5-3-2-4-23(24)25(18-29-26)27(33)32-16-14-31(15-17-32)21-10-6-19(28)7-11-21/h2-13,18H,14-17H2,1H3,(H,29,30)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B80
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM77509
PNG
(2-[2-[5-methoxy-2-(4-methoxyphenyl)-1-benzothiophe...)
Show SMILES COc1ccc(cc1)-c1sc2ccc(OC)cc2c1C#Cc1ccccn1
Show InChI InChI=1S/C23H17NO2S/c1-25-18-9-6-16(7-10-18)23-20(12-8-17-5-3-4-14-24-17)21-15-19(26-2)11-13-22(21)27-23/h3-7,9-11,13-15H,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM30895
PNG
(2-(2-cyanoethylsulfanyl)-6-(5-methylfuran-2-yl)-4-...)
Show SMILES Cc1ccc(o1)-c1cc(c(C#N)c(SCCC#N)n1)C(F)(F)F
Show InChI InChI=1S/C15H10F3N3OS/c1-9-3-4-13(22-9)12-7-11(15(16,17)18)10(8-20)14(21-12)23-6-2-5-19/h3-4,7H,2,6H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM77501
PNG
((5E)-2-(4-methoxyphenyl)-5-(3,4,5-trimethoxybenzyl...)
Show SMILES COc1ccc(cc1)C1=NC(=O)\C(O1)=C/c1cc(OC)c(OC)c(OC)c1 |t:9|
Show InChI InChI=1S/C20H19NO6/c1-23-14-7-5-13(6-8-14)20-21-19(22)17(27-20)11-12-9-15(24-2)18(26-4)16(10-12)25-3/h5-11H,1-4H3/b17-11+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM77500
PNG
(2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[4-(6-m...)
Show SMILES Cc1ccc(C)c(c1)N(CC(=O)Nc1ccc(cc1)-c1nc2ccc(C)cc2s1)S(C)(=O)=O
Show InChI InChI=1S/C25H25N3O3S2/c1-16-5-7-18(3)22(13-16)28(33(4,30)31)15-24(29)26-20-10-8-19(9-11-20)25-27-21-12-6-17(2)14-23(21)32-25/h5-14H,15H2,1-4H3,(H,26,29)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM53108
PNG
(2-[(6,7-dihydroxy-2-keto-chromen-4-yl)methylamino]...)
Show SMILES COC(=O)c1ccccc1NCc1cc(=O)oc2cc(O)c(O)cc12
Show InChI InChI=1S/C18H15NO6/c1-24-18(23)11-4-2-3-5-13(11)19-9-10-6-17(22)25-16-8-15(21)14(20)7-12(10)16/h2-8,19-21H,9H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM77495
PNG
(4-(m-anisoylamino)-2,3-dihydrothiophene-5-carboxyl...)
Show SMILES COC(=O)C1=C(CCS1)NC(=O)c1cccc(OC)c1 |t:4|
Show InChI InChI=1S/C14H15NO4S/c1-18-10-5-3-4-9(8-10)13(16)15-11-6-7-20-12(11)14(17)19-2/h3-5,8H,6-7H2,1-2H3,(H,15,16)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q22V2DK6
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM79432
PNG
(1-[2,3-bis(chloranyl)phenyl]-3-chloranyl-4-(prop-2...)
Show SMILES Oc1c(Cl)c(N=CC=C)c(O)n1-c1cccc(Cl)c1Cl |w:5.4,(3.08,-1.1,;4.54,-.62,;5.02,.84,;4.12,2.09,;6.56,.84,;7.47,2.09,;6.84,3.49,;7.74,4.74,;7.12,6.15,;7.04,-.62,;8.5,-1.1,;5.79,-1.53,;5.79,-3.07,;7.12,-3.84,;7.12,-5.38,;5.79,-6.15,;4.46,-5.38,;3.12,-6.15,;4.46,-3.84,;3.12,-3.07,)|
Show InChI InChI=1S/C13H9Cl3N2O2/c1-2-6-17-11-10(16)12(19)18(13(11)20)8-5-3-4-7(14)9(8)15/h2-6,19-20H,1H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B80
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM51685
PNG
(4-methoxy-N-[(8-phenylmethoxy-2-quinolinyl)methyli...)
Show SMILES COc1ccc(cc1)C(=O)NN=Cc1ccc2cccc(OCc3ccccc3)c2n1 |w:11.11|
Show InChI InChI=1S/C25H21N3O3/c1-30-22-14-11-20(12-15-22)25(29)28-26-16-21-13-10-19-8-5-9-23(24(19)27-21)31-17-18-6-3-2-4-7-18/h2-16H,17H2,1H3,(H,28,29)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B80
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM79430
PNG
(3-[2-[4-(dimethylamino)phenyl]-2-keto-ethyl]-6,7-d...)
Show SMILES COc1ccc2C(CC(=O)c3ccc(cc3)N(C)C)OC(=O)c2c1OC
Show InChI InChI=1S/C20H21NO5/c1-21(2)13-7-5-12(6-8-13)15(22)11-17-14-9-10-16(24-3)19(25-4)18(14)20(23)26-17/h5-10,17H,11H2,1-4H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20V8B80
More data for this
Ligand-Target Pair
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