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Compile Data Set for Download or QSAR

Found 244 hits of ec50 data for polymerid = 3720,4191   
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
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43381
PNG
(MLS000544543 | N'-{3-[(2,3-dihydro-1H-inden-5-...)
Show SMILES COc1cccc(OC)c1C(=O)NNC(=O)c1cccc(COc2ccc3CCCc3c2)c1
Show InChI InChI=1S/C26H26N2O5/c1-31-22-10-5-11-23(32-2)24(22)26(30)28-27-25(29)20-9-3-6-17(14-20)16-33-21-13-12-18-7-4-8-19(18)15-21/h3,5-6,9-15H,4,7-8,16H2,1-2H3,(H,27,29)(H,28,30)
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n/an/an/an/a 2.10n/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43492
PNG
(1-(3,5-dichlorophenyl)-4-(3-pyridinylmethylideneam...)
Show SMILES Clc1cc(Cl)cc(c1)N1CC(=O)N(CC1=O)N=Cc1cccnc1
Show InChI InChI=1S/C16H12Cl2N4O2/c17-12-4-13(18)6-14(5-12)21-9-16(24)22(10-15(21)23)20-8-11-2-1-3-19-7-11/h1-8H,9-10H2
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43437
PNG
((6-methyl-3-nitro-2-oxidanylidene-1H-pyridin-4-yl)...)
Show SMILES Cc1cc(OC(=O)c2ccccc2)c([N+]([O-])=O)c(=O)[nH]1
Show InChI InChI=1S/C13H10N2O5/c1-8-7-10(11(15(18)19)12(16)14-8)20-13(17)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,16)
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43393
PNG
((5Z)-2-azanylidene-5-[[5-(3-chlorophenyl)furan-2-y...)
Show SMILES Clc1cccc(c1)-c1ccc(\C=C2/SC(=N)N(C2=O)c2nccs2)o1
Show InChI InChI=1S/C17H10ClN3O2S2/c18-11-3-1-2-10(8-11)13-5-4-12(23-13)9-14-15(22)21(16(19)25-14)17-20-6-7-24-17/h1-9,19H/b14-9-,19-16?
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43398
PNG
((E)-4-(2-sulfanylidene-1,3-benzoxazol-3-yl)-3-bute...)
Show SMILES CC(=O)C=Cn1c2ccccc2oc1=S
Show InChI InChI=1S/C11H9NO2S/c1-8(13)6-7-12-9-4-2-3-5-10(9)14-11(12)15/h2-7H,1H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43428
PNG
(3-[(4-isopropylphenoxy)methyl]-N'-(3-pyridinyl...)
Show SMILES CC(C)c1ccc(OCc2cccc(c2)C(=O)NN=Cc2cccnc2)cc1
Show InChI InChI=1S/C23H23N3O2/c1-17(2)20-8-10-22(11-9-20)28-16-18-5-3-7-21(13-18)23(27)26-25-15-19-6-4-12-24-14-19/h3-15,17H,16H2,1-2H3,(H,26,27)
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43377
PNG
(2-[ethyl-[(4-keto-1H-quinazolin-2-yl)methyl]amino]...)
Show SMILES CCN(CC(=O)Nc1ccc(cc1)N1CCOCC1)Cc1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C23H27N5O3/c1-2-27(15-21-25-20-6-4-3-5-19(20)23(30)26-21)16-22(29)24-17-7-9-18(10-8-17)28-11-13-31-14-12-28/h3-10H,2,11-16H2,1H3,(H,24,29)(H,25,26,30)
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43428
PNG
(3-[(4-isopropylphenoxy)methyl]-N'-(3-pyridinyl...)
Show SMILES CC(C)c1ccc(OCc2cccc(c2)C(=O)NN=Cc2cccnc2)cc1
Show InChI InChI=1S/C23H23N3O2/c1-17(2)20-8-10-22(11-9-20)28-16-18-5-3-7-21(13-18)23(27)26-25-15-19-6-4-12-24-14-19/h3-15,17H,16H2,1-2H3,(H,26,27)
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43343
PNG
(MLS000032649 | N-Cyclohexyl-2-(4-cyclohexyl-5-pyri...)
Show SMILES O=C(CSc1nnc(-c2cccnc2)n1C1CCCCC1)NC1CCCCC1
Show InChI InChI=1S/C21H29N5OS/c27-19(23-17-9-3-1-4-10-17)15-28-21-25-24-20(16-8-7-13-22-14-16)26(21)18-11-5-2-6-12-18/h7-8,13-14,17-18H,1-6,9-12,15H2,(H,23,27)
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n/an/an/an/a 40n/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43395
PNG
((2E)-2-[4-(diethylamino)benzylidene]-1,3-diketo-in...)
Show SMILES CCN(CC)c1ccc(\C=C2/C(=O)c3ccc(cc3C2=O)C(O)=O)cc1
Show InChI InChI=1S/C21H19NO4/c1-3-22(4-2)15-8-5-13(6-9-15)11-18-19(23)16-10-7-14(21(25)26)12-17(16)20(18)24/h5-12H,3-4H2,1-2H3,(H,25,26)/b18-11+
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n/an/an/an/a 50n/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43399
PNG
((2Z)-2-[4-(diethylamino)benzylidene]-1,3-diketo-in...)
Show SMILES CCN(CC)c1ccc(\C=C2\C(=O)c3ccc(cc3C2=O)C(O)=O)cc1
Show InChI InChI=1S/C21H19NO4/c1-3-22(4-2)15-8-5-13(6-9-15)11-18-19(23)16-10-7-14(21(25)26)12-17(16)20(18)24/h5-12H,3-4H2,1-2H3,(H,25,26)/b18-11-
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n/an/an/an/a 60n/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43399
PNG
((2Z)-2-[4-(diethylamino)benzylidene]-1,3-diketo-in...)
Show SMILES CCN(CC)c1ccc(\C=C2\C(=O)c3ccc(cc3C2=O)C(O)=O)cc1
Show InChI InChI=1S/C21H19NO4/c1-3-22(4-2)15-8-5-13(6-9-15)11-18-19(23)16-10-7-14(21(25)26)12-17(16)20(18)24/h5-12H,3-4H2,1-2H3,(H,25,26)/b18-11-
PDB
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n/an/an/an/a 70n/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43362
PNG
(MLS000069752 | N,N-dimethylcarbamodithioic acid (d...)
Show SMILES CN(C)C(=S)SSC(=S)N(C)C
Show InChI InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3
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n/an/an/an/a 80n/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43394
PNG
(4-Methyl-N-{5-[1-(1-methyl-1H-pyrrol-2-yl)-meth-(Z...)
Show SMILES Cc1ccc(cc1)C(=O)NN1C(=S)S\C(=C/c2cccn2C)C1=O
Show InChI InChI=1S/C17H15N3O2S2/c1-11-5-7-12(8-6-11)15(21)18-20-16(22)14(24-17(20)23)10-13-4-3-9-19(13)2/h3-10H,1-2H3,(H,18,21)/b14-10-
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43391
PNG
(3-[(2,4-dichlorophenoxy)methyl]-N-methyl-N-phenyl-...)
Show SMILES CN(C(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1)c1ccccc1
Show InChI InChI=1S/C21H17Cl2NO2/c1-24(18-8-3-2-4-9-18)21(25)16-7-5-6-15(12-16)14-26-20-11-10-17(22)13-19(20)23/h2-13H,14H2,1H3
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n/an/an/an/a 90n/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43478
PNG
(1,2,4-Dithiazol-3-amine, 5-[(2-furanyl)methylimino...)
Show SMILES CN(C)c1n\c(=N\Cc2ccco2)ss1
Show InChI InChI=1S/C9H11N3OS2/c1-12(2)9-11-8(14-15-9)10-6-7-4-3-5-13-7/h3-5H,6H2,1-2H3/b10-8-
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43395
PNG
((2E)-2-[4-(diethylamino)benzylidene]-1,3-diketo-in...)
Show SMILES CCN(CC)c1ccc(\C=C2/C(=O)c3ccc(cc3C2=O)C(O)=O)cc1
Show InChI InChI=1S/C21H19NO4/c1-3-22(4-2)15-8-5-13(6-9-15)11-18-19(23)16-10-7-14(21(25)26)12-17(16)20(18)24/h5-12H,3-4H2,1-2H3,(H,25,26)/b18-11+
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43447
PNG
((5Z)-1-[2-(4-fluorophenyl)ethyl]-5-[(E)-3-phenylpr...)
Show SMILES Fc1ccc(CCN2C(=O)NC(=O)\C(=C\C=C\c3ccccc3)C2=O)cc1
Show InChI InChI=1S/C21H17FN2O3/c22-17-11-9-16(10-12-17)13-14-24-20(26)18(19(25)23-21(24)27)8-4-7-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,23,25,27)/b7-4+,18-8-
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n/an/an/an/a 130n/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43391
PNG
(3-[(2,4-dichlorophenoxy)methyl]-N-methyl-N-phenyl-...)
Show SMILES CN(C(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1)c1ccccc1
Show InChI InChI=1S/C21H17Cl2NO2/c1-24(18-8-3-2-4-9-18)21(25)16-7-5-6-15(12-16)14-26-20-11-10-17(22)13-19(20)23/h2-13H,14H2,1H3
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n/an/an/an/a 160n/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43351
PNG
(5-methyl-2-pyrazinecarboxylic acid [2-[2-(3,4-dime...)
Show SMILES COc1ccc(CCNC(=O)COC(=O)c2cnc(C)cn2)cc1OC
Show InChI InChI=1S/C18H21N3O5/c1-12-9-21-14(10-20-12)18(23)26-11-17(22)19-7-6-13-4-5-15(24-2)16(8-13)25-3/h4-5,8-10H,6-7,11H2,1-3H3,(H,19,22)
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43484
PNG
((3aR,5R,5aR,8aR,9S,9aS)-5,8a-dimethyl-1-methyliden...)
Show SMILES C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1C=CC2=O
Show InChI InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43362
PNG
(MLS000069752 | N,N-dimethylcarbamodithioic acid (d...)
Show SMILES CN(C)C(=S)SSC(=S)N(C)C
Show InChI InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43410
PNG
(MLS000720375 | N-(1,3-benzodioxol-5-yl)-2-[[3-(4-m...)
Show SMILES COc1ccc(cc1)-c1nsc(SCC(=O)Nc2ccc3OCOc3c2)n1
Show InChI InChI=1S/C18H15N3O4S2/c1-23-13-5-2-11(3-6-13)17-20-18(27-21-17)26-9-16(22)19-12-4-7-14-15(8-12)25-10-24-14/h2-8H,9-10H2,1H3,(H,19,22)
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43478
PNG
(1,2,4-Dithiazol-3-amine, 5-[(2-furanyl)methylimino...)
Show SMILES CN(C)c1n\c(=N\Cc2ccco2)ss1
Show InChI InChI=1S/C9H11N3OS2/c1-12(2)9-11-8(14-15-9)10-6-7-4-3-5-13-7/h3-5H,6H2,1-2H3/b10-8-
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43443
PNG
(5-N-(isoquinolin-5-ylmethyl)-6-N-(2-methoxyethyl)-...)
Show SMILES COCCNc1nc2nonc2nc1N(C)Cc1cccc2cnccc12
Show InChI InChI=1S/C18H19N7O2/c1-25(11-13-5-3-4-12-10-19-7-6-14(12)13)18-17(20-8-9-26-2)21-15-16(22-18)24-27-23-15/h3-7,10H,8-9,11H2,1-2H3,(H,20,21,23)
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43491
PNG
((3E,5E)-3,5-bis(3,4,5-trimethoxybenzylidene)tetrah...)
Show SMILES COc1cc(\C=C2/COC\C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
Show InChI InChI=1S/C25H28O8/c1-27-19-9-15(10-20(28-2)24(19)31-5)7-17-13-33-14-18(23(17)26)8-16-11-21(29-3)25(32-6)22(12-16)30-4/h7-12H,13-14H2,1-6H3/b17-7+,18-8+
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43383
PNG
((Z)-3-(3,4-dimethoxyphenyl)-1-(2-ethylsulfanylbenz...)
Show SMILES CCSc1nc2ccccc2n1C(=O)\C=C/c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C20H20N2O3S/c1-4-26-20-21-15-7-5-6-8-16(15)22(20)19(23)12-10-14-9-11-17(24-2)18(13-14)25-3/h5-13H,4H2,1-3H3/b12-10-
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43478
PNG
(1,2,4-Dithiazol-3-amine, 5-[(2-furanyl)methylimino...)
Show SMILES CN(C)c1n\c(=N\Cc2ccco2)ss1
Show InChI InChI=1S/C9H11N3OS2/c1-12(2)9-11-8(14-15-9)10-6-7-4-3-5-13-7/h3-5H,6H2,1-2H3/b10-8-
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43386
PNG
((E)-1-(2-prop-2-enylsulfanylbenzimidazol-1-yl)-3-(...)
Show SMILES COc1cc(\C=C\C(=O)n2c(SCC=C)nc3ccccc23)cc(OC)c1OC
Show InChI InChI=1S/C22H22N2O4S/c1-5-12-29-22-23-16-8-6-7-9-17(16)24(22)20(25)11-10-15-13-18(26-2)21(28-4)19(14-15)27-3/h5-11,13-14H,1,12H2,2-4H3/b11-10+
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43451
PNG
(4-(diacetylamino)-3-phenyl-2-sulfanylidene-5-thiaz...)
Show SMILES CCOC(=O)c1sc(=S)n(c1N(C(C)=O)C(C)=O)-c1ccccc1
Show InChI InChI=1S/C16H16N2O4S2/c1-4-22-15(21)13-14(17(10(2)19)11(3)20)18(16(23)24-13)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43477
PNG
(1,4-Pentadien-3-one, 1,5-di-3-pyridyl- | 1,5-bis(3...)
Show SMILES O=C(C=Cc1cccnc1)C=Cc1cccnc1
Show InChI InChI=1S/C15H12N2O/c18-15(7-5-13-3-1-9-16-11-13)8-6-14-4-2-10-17-12-14/h1-12H
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43474
PNG
((3Z,5E)-1-ethyl-3,5-bis(3-hydroxy-4-methoxy-benzyl...)
Show SMILES CCN1C\C(=C\c2ccc(OC)c(O)c2)C(=O)\C(C1)=C\c1ccc(OC)c(O)c1
Show InChI InChI=1S/C23H25NO5/c1-4-24-13-17(9-15-5-7-21(28-2)19(25)11-15)23(27)18(14-24)10-16-6-8-22(29-3)20(26)12-16/h5-12,25-26H,4,13-14H2,1-3H3/b17-9-,18-10+
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43464
PNG
(MLS000755897 | N'-[3-chloro-5-(trifluoromethyl...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NN(C)c1ncc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C14H13ClF3N3O3S/c1-21(13-12(15)7-9(8-19-13)14(16,17)18)20-25(22,23)11-5-3-10(24-2)4-6-11/h3-8,20H,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM39392
PNG
(3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxy...)
Show SMILES COc1ccc2[nH]c(C(O)=O)c(CCNC(C)=O)c2c1
Show InChI InChI=1S/C14H16N2O4/c1-8(17)15-6-5-10-11-7-9(20-2)3-4-12(11)16-13(10)14(18)19/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)(H,18,19)
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43362
PNG
(MLS000069752 | N,N-dimethylcarbamodithioic acid (d...)
Show SMILES CN(C)C(=S)SSC(=S)N(C)C
Show InChI InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43383
PNG
((Z)-3-(3,4-dimethoxyphenyl)-1-(2-ethylsulfanylbenz...)
Show SMILES CCSc1nc2ccccc2n1C(=O)\C=C/c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C20H20N2O3S/c1-4-26-20-21-15-7-5-6-8-16(15)22(20)19(23)12-10-14-9-11-17(24-2)18(13-14)25-3/h5-13H,4H2,1-3H3/b12-10-
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43484
PNG
((3aR,5R,5aR,8aR,9S,9aS)-5,8a-dimethyl-1-methyliden...)
Show SMILES C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1C=CC2=O
Show InChI InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43366
PNG
(5'-isopropyl-5-phenyl-spiro[3H-1,3,4-thiadiazole-2...)
Show SMILES CC(C)c1ccc2NC(=O)C3(NN=C(S3)c3ccccc3)c2c1
Show InChI InChI=1S/C18H17N3OS/c1-11(2)13-8-9-15-14(10-13)18(17(22)19-15)21-20-16(23-18)12-6-4-3-5-7-12/h3-11,21H,1-2H3,(H,19,22)
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43465
PNG
((Z)-2,3-bis(chloranyl)-3-[(4-chlorophenyl)methylsu...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccc(Cl)cc2)cn1
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-12(8-20-13)21-16(22)14(18)15(19)25(23)9-10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,21,22)
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43474
PNG
((3Z,5E)-1-ethyl-3,5-bis(3-hydroxy-4-methoxy-benzyl...)
Show SMILES CCN1C\C(=C\c2ccc(OC)c(O)c2)C(=O)\C(C1)=C\c1ccc(OC)c(O)c1
Show InChI InChI=1S/C23H25NO5/c1-4-24-13-17(9-15-5-7-21(28-2)19(25)11-15)23(27)18(14-24)10-16-6-8-22(29-3)20(26)12-16/h5-12,25-26H,4,13-14H2,1-3H3/b17-9-,18-10+
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43392
PNG
(MLS000578501 | N-(4-fluorophenyl)-2-(2-nitrophenyl...)
Show SMILES [O-][N+](=O)c1ccccc1S(=O)(=O)c1ccccc1C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C19H13FN2O5S/c20-13-9-11-14(12-10-13)21-19(23)15-5-1-3-7-17(15)28(26,27)18-8-4-2-6-16(18)22(24)25/h1-12H,(H,21,23)
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PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43463
PNG
((Z)-2,3-bis(chloranyl)-3-[(4-methoxyphenyl)methyls...)
Show SMILES COc1ccc(CS(=O)C(Cl)=C(Cl)C(=O)Nc2ccc(OC)nc2)cc1
Show InChI InChI=1S/C17H16Cl2N2O4S/c1-24-13-6-3-11(4-7-13)10-26(23)16(19)15(18)17(22)21-12-5-8-14(25-2)20-9-12/h3-9H,10H2,1-2H3,(H,21,22)
PDB
MMDB

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n/an/an/an/a 540n/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43348
PNG
(6-(methoxymethyl)-2-[(6-methyl-1,3-benzoxazol-2-yl...)
Show SMILES COCc1cc(=O)[nH]c(Nc2nc3ccc(C)cc3o2)n1
Show InChI InChI=1S/C14H14N4O3/c1-8-3-4-10-11(5-8)21-14(16-10)18-13-15-9(7-20-2)6-12(19)17-13/h3-6H,7H2,1-2H3,(H2,15,16,17,18,19)
PDB
MMDB

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n/an/an/an/a 560n/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43463
PNG
((Z)-2,3-bis(chloranyl)-3-[(4-methoxyphenyl)methyls...)
Show SMILES COc1ccc(CS(=O)C(Cl)=C(Cl)C(=O)Nc2ccc(OC)nc2)cc1
Show InChI InChI=1S/C17H16Cl2N2O4S/c1-24-13-6-3-11(4-7-13)10-26(23)16(19)15(18)17(22)21-12-5-8-14(25-2)20-9-12/h3-9H,10H2,1-2H3,(H,21,22)
PDB
MMDB

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n/an/an/an/a 560n/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43477
PNG
(1,4-Pentadien-3-one, 1,5-di-3-pyridyl- | 1,5-bis(3...)
Show SMILES O=C(C=Cc1cccnc1)C=Cc1cccnc1
Show InChI InChI=1S/C15H12N2O/c18-15(7-5-13-3-1-9-16-11-13)8-6-14-4-2-10-17-12-14/h1-12H
PDB
MMDB

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n/an/an/an/a 580n/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43390
PNG
((E)-3-(3,4-dimethoxyphenyl)-1-(2-ethylsulfanylbenz...)
Show SMILES CCSc1nc2ccccc2n1C(=O)\C=C\c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C20H20N2O3S/c1-4-26-20-21-15-7-5-6-8-16(15)22(20)19(23)12-10-14-9-11-17(24-2)18(13-14)25-3/h5-13H,4H2,1-3H3/b12-10+
PDB
MMDB

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n/an/an/an/a 580n/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43483
PNG
((3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylene-3a,...)
Show SMILES C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1C=CC2=O
Show InChI InChI=1S/C15H18O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h4-5,8,10-12H,2,6-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1
PDB
MMDB

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n/an/an/an/a 590n/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43368
PNG
((1-acetamido-2,2,2-trichloroethyl) N,N-dimethylcar...)
Show SMILES CN(C)C(=S)SC(NC(C)=O)C(Cl)(Cl)Cl
Show InChI InChI=1S/C7H11Cl3N2OS2/c1-4(13)11-5(7(8,9)10)15-6(14)12(2)3/h5H,1-3H3,(H,11,13)
PDB
MMDB

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n/an/an/an/a 600n/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43479
PNG
(1-Piperidinecarboxylic acid, 4-oxo-3,5-bis(phenyl-...)
Show SMILES CCOC(=O)N1CC(=Cc2ccccc2)C(=O)C(C1)=Cc1ccccc1
Show InChI InChI=1S/C22H21NO3/c1-2-26-22(25)23-15-19(13-17-9-5-3-6-10-17)21(24)20(16-23)14-18-11-7-4-8-12-18/h3-14H,2,15-16H2,1H3
PDB
MMDB

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n/an/an/an/a 610n/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM43465
PNG
((Z)-2,3-bis(chloranyl)-3-[(4-chlorophenyl)methylsu...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccc(Cl)cc2)cn1
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-12(8-20-13)21-16(22)14(18)15(19)25(23)9-10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,21,22)
PDB
MMDB

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n/an/an/an/a 620n/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Brent Stockwell, Columbia University ML...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
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