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Compile Data Set for Download or QSAR

Found 28 hits of ec50 data for polymerid = 1120   
Target
(Institution)
LigandTarget
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
Caspase-9


(Homo sapiens (human))
BDBM80137
PNG
(3-(4-Fluoro-phenyl)-4,5-dihydro-isoxazole-5-carbox...)
Show SMILES OC(=O)C1CC(=NO1)c1ccc(F)cc1
Show InChI InChI=1S/C10H8FNO3/c11-7-3-1-6(2-4-7)8-5-9(10(13)14)15-12-8/h1-4,9H,5H2,(H,13,14)
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Burnham Center for Chemical Genomics

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Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM84003
PNG
(3-(1H-indol-3-yl)-2-methyl-propanoic acid | 3-(1H-...)
Show SMILES CC(Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C12H13NO2/c1-8(12(14)15)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6H2,1H3,(H,14,15)
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Burnham Center for Chemical Genomics

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Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM89489
PNG
(3-(4-bromanyl-3,5-dimethyl-pyrazol-1-yl)-2-methyl-...)
Show SMILES CC(Cn1nc(C)c(Br)c1C)C(O)=O
Show InChI InChI=1S/C9H13BrN2O2/c1-5(9(13)14)4-12-7(3)8(10)6(2)11-12/h5H,4H2,1-3H3,(H,13,14)
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Burnham Center for Chemical Genomics

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More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM80137
PNG
(3-(4-Fluoro-phenyl)-4,5-dihydro-isoxazole-5-carbox...)
Show SMILES OC(=O)C1CC(=NO1)c1ccc(F)cc1
Show InChI InChI=1S/C10H8FNO3/c11-7-3-1-6(2-4-7)8-5-9(10(13)14)15-12-8/h1-4,9H,5H2,(H,13,14)
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Burnham Center for Chemical Genomics

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More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM89489
PNG
(3-(4-bromanyl-3,5-dimethyl-pyrazol-1-yl)-2-methyl-...)
Show SMILES CC(Cn1nc(C)c(Br)c1C)C(O)=O
Show InChI InChI=1S/C9H13BrN2O2/c1-5(9(13)14)4-12-7(3)8(10)6(2)11-12/h5H,4H2,1-3H3,(H,13,14)
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Burnham Center for Chemical Genomics

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More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM89493
PNG
((3E)-3-(6-ketocyclohexa-2,4-dien-1-ylidene)isoxazo...)
Show SMILES OC(=O)C1CC(=NO1)c1ccccc1O
Show InChI InChI=1S/C10H9NO4/c12-8-4-2-1-3-6(8)7-5-9(10(13)14)15-11-7/h1-4,9,12H,5H2,(H,13,14)
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Burnham Center for Chemical Genomics

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More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM89494
PNG
(3-(2-chlorophenyl)-2-isoxazoline-5-carboxylic acid...)
Show SMILES OC(=O)C1CC(=NO1)c1ccccc1Cl
Show InChI InChI=1S/C10H8ClNO3/c11-7-4-2-1-3-6(7)8-5-9(10(13)14)15-12-8/h1-4,9H,5H2,(H,13,14)
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Burnham Center for Chemical Genomics

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More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM89495
PNG
(3-(3-bromophenyl)-2-isoxazoline-5-carboxylic acid ...)
Show SMILES OC(=O)C1CC(=NO1)c1cccc(Br)c1
Show InChI InChI=1S/C10H8BrNO3/c11-7-3-1-2-6(4-7)8-5-9(10(13)14)15-12-8/h1-4,9H,5H2,(H,13,14)
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Burnham Center for Chemical Genomics

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More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM89496
PNG
(3-(2-chloranyl-6-fluoranyl-phenyl)-4,5-dihydro-1,2...)
Show SMILES OC(=O)C1CC(=NO1)c1c(F)cccc1Cl
Show InChI InChI=1S/C10H7ClFNO3/c11-5-2-1-3-6(12)9(5)7-4-8(10(14)15)16-13-7/h1-3,8H,4H2,(H,14,15)
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Burnham Center for Chemical Genomics

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More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM50118591
PNG
((R/S)-3-(4-Methoxy-phenyl)-4,5-dihydro-isoxazole-5...)
Show SMILES COc1ccc(cc1)C1=NOC(C1)C(O)=O
Show InChI InChI=1S/C11H11NO4/c1-15-8-4-2-7(3-5-8)9-6-10(11(13)14)16-12-9/h2-5,10H,6H2,1H3,(H,13,14)
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Burnham Center for Chemical Genomics

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More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM89497
PNG
(3-(2,5-dimethoxyphenyl)-2-isoxazoline-5-carboxylic...)
Show SMILES COc1ccc(OC)c(c1)C1=NOC(C1)C(O)=O
Show InChI InChI=1S/C12H13NO5/c1-16-7-3-4-10(17-2)8(5-7)9-6-11(12(14)15)18-13-9/h3-5,11H,6H2,1-2H3,(H,14,15)
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Burnham Center for Chemical Genomics

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Citation and Details
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM89498
PNG
(2-methyl-3-(1-piperidinyl)propanoic acid | 2-methy...)
Show SMILES CC(CN1CCCCC1)C(O)=O
Show InChI InChI=1S/C9H17NO2/c1-8(9(11)12)7-10-5-3-2-4-6-10/h8H,2-7H2,1H3,(H,11,12)
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Burnham Center for Chemical Genomics

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More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM89499
PNG
(3-(1-benzimidazolyl)-2-methylpropanoic acid | 3-(b...)
Show SMILES CC(Cn1cnc2ccccc12)C(O)=O
Show InChI InChI=1S/C11H12N2O2/c1-8(11(14)15)6-13-7-12-9-4-2-3-5-10(9)13/h2-5,7-8H,6H2,1H3,(H,14,15)
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Burnham Center for Chemical Genomics

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More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM89500
PNG
(2-methyl-3-(1-phenylethylamino)propanoic acid | 2-...)
Show SMILES CC(CNC(C)c1ccccc1)C(O)=O
Show InChI InChI=1S/C12H17NO2/c1-9(12(14)15)8-13-10(2)11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3,(H,14,15)
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Burnham Center for Chemical Genomics

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Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


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More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM89501
PNG
(2-methyl-3-(3,4,5-trimethyl-1-pyrazolyl)propanoic ...)
Show SMILES CC(Cn1nc(C)c(C)c1C)C(O)=O
Show InChI InChI=1S/C10H16N2O2/c1-6(10(13)14)5-12-9(4)7(2)8(3)11-12/h6H,5H2,1-4H3,(H,13,14)
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Burnham Center for Chemical Genomics

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More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM89502
PNG
(2-methyl-3-(2-methyl-1-benzimidazolyl)propanoic ac...)
Show SMILES CC(Cn1c(C)nc2ccccc12)C(O)=O
Show InChI InChI=1S/C12H14N2O2/c1-8(12(15)16)7-14-9(2)13-10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,15,16)
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Burnham Center for Chemical Genomics

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More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM89490
PNG
(3-(3,5-dimethyl-1-pyrazolyl)-2-methylbutanoic acid...)
Show SMILES CC(C(C)n1nc(C)cc1C)C(O)=O
Show InChI InChI=1S/C10H16N2O2/c1-6-5-7(2)12(11-6)9(4)8(3)10(13)14/h5,8-9H,1-4H3,(H,13,14)
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Burnham Center for Chemical Genomics

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More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM89504
PNG
(3-(1-benzotriazolyl)-2-methylpropanoic acid | 3-(b...)
Show SMILES CC(Cn1nnc2ccccc12)C(O)=O
Show InChI InChI=1S/C10H11N3O2/c1-7(10(14)15)6-13-9-5-3-2-4-8(9)11-12-13/h2-5,7H,6H2,1H3,(H,14,15)
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Burnham Center for Chemical Genomics

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More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM89505
PNG
(1-(1-pyrazolylmethyl)-1-cyclopropanecarboxylic aci...)
Show SMILES OC(=O)C1(Cn2cccn2)CC1
Show InChI InChI=1S/C8H10N2O2/c11-7(12)8(2-3-8)6-10-5-1-4-9-10/h1,4-5H,2-3,6H2,(H,11,12)
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Burnham Center for Chemical Genomics

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More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM89506
PNG
(3-(2-methoxyphenyl)-2-isoxazoline-5-carboxylic aci...)
Show SMILES COc1ccccc1C1=NOC(C1)C(O)=O
Show InChI InChI=1S/C11H11NO4/c1-15-9-5-3-2-4-7(9)8-6-10(11(13)14)16-12-8/h2-5,10H,6H2,1H3,(H,13,14)
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Burnham Center for Chemical Genomics

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More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM89507
PNG
(2-methyl-3-(1-pyrrolidinyl)propanoic acid | 2-meth...)
Show SMILES CC(CN1CCCC1)C(O)=O
Show InChI InChI=1S/C8H15NO2/c1-7(8(10)11)6-9-4-2-3-5-9/h7H,2-6H2,1H3,(H,10,11)
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Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM89508
PNG
(2-methyl-3-(4-morpholinyl)propanoic acid | 2-methy...)
Show SMILES CC(CN1CCOCC1)C(O)=O
Show InChI InChI=1S/C8H15NO3/c1-7(8(10)11)6-9-2-4-12-5-3-9/h7H,2-6H2,1H3,(H,10,11)
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Burnham Center for Chemical Genomics

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Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM89492
PNG
(3-(5-chloranyl-2,4-dimethoxy-phenyl)-4,5-dihydro-1...)
Show SMILES COc1cc(OC)c(cc1Cl)C1=NOC(C1)C(O)=O
Show InChI InChI=1S/C12H12ClNO5/c1-17-9-5-10(18-2)7(13)3-6(9)8-4-11(12(15)16)19-14-8/h3,5,11H,4H2,1-2H3,(H,15,16)
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Burnham Center for Chemical Genomics

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Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


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Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM89491
PNG
(2-methyl-3-(1-pyrazolyl)propanoic acid | 2-methyl-...)
Show SMILES CC(Cn1cccn1)C(O)=O
Show InChI InChI=1S/C7H10N2O2/c1-6(7(10)11)5-9-4-2-3-8-9/h2-4,6H,5H2,1H3,(H,10,11)
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Burnham Center for Chemical Genomics

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Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


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More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM89490
PNG
(3-(3,5-dimethyl-1-pyrazolyl)-2-methylbutanoic acid...)
Show SMILES CC(C(C)n1nc(C)cc1C)C(O)=O
Show InChI InChI=1S/C10H16N2O2/c1-6-5-7(2)12(11-6)9(4)8(3)10(13)14/h5,8-9H,1-4H3,(H,13,14)
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Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


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More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM89489
PNG
(3-(4-bromanyl-3,5-dimethyl-pyrazol-1-yl)-2-methyl-...)
Show SMILES CC(Cn1nc(C)c(Br)c1C)C(O)=O
Show InChI InChI=1S/C9H13BrN2O2/c1-5(9(13)14)4-12-7(3)8(10)6(2)11-12/h5H,4H2,1-3H3,(H,13,14)
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Burnham Center for Chemical Genomics

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Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


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More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM84003
PNG
(3-(1H-indol-3-yl)-2-methyl-propanoic acid | 3-(1H-...)
Show SMILES CC(Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C12H13NO2/c1-8(12(14)15)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6H2,1H3,(H,14,15)
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Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


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More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM80137
PNG
(3-(4-Fluoro-phenyl)-4,5-dihydro-isoxazole-5-carbox...)
Show SMILES OC(=O)C1CC(=NO1)c1ccc(F)cc1
Show InChI InChI=1S/C10H8FNO3/c11-7-3-1-6(2-4-7)8-5-9(10(13)14)15-12-8/h1-4,9H,5H2,(H,13,14)
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Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBIMR, San Diego, C...


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More data for this
Ligand-Target Pair