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Compile Data Set for Download or QSAR

Found 91 hits Enz. Inhib. hit(s) with all data for entry = 4010   
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
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM33038
PNG
(Acetic acid 4-(2,3-dihydro-1H-perimidin-2-yl)-2-me...)
Show SMILES COc1cc(ccc1OC(C)=O)C1Nc2cccc3cccc(N1)c23
Show InChI InChI=1S/C20H18N2O3/c1-12(23)25-17-10-9-14(11-18(17)24-2)20-21-15-7-3-5-13-6-4-8-16(22-20)19(13)15/h3-11,20-22H,1-2H3
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n/an/an/an/a 1.14E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM32035
PNG
(MLS000080234 | SMR000040438 | cid_659413)
Show SMILES O=C1c2ccccc2-c2onc3ccc(NCc4ccco4)c1c23
Show InChI InChI=1S/C19H12N2O3/c22-18-12-5-1-2-6-13(12)19-17-15(21-24-19)8-7-14(16(17)18)20-10-11-4-3-9-23-11/h1-9,20H,10H2
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n/an/an/an/a 3.78E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM33040
PNG
(MLS000039339 | SMR000037955 | cid_660641)
Show SMILES COC(=O)CSc1ncnc2c1sc1nc(-c3ccco3)c3COC(C)(C)Cc3c21
Show InChI InChI=1S/C21H19N3O4S2/c1-21(2)7-11-12(8-28-21)16(13-5-4-6-27-13)24-19-15(11)17-18(30-19)20(23-10-22-17)29-9-14(25)26-3/h4-6,10H,7-9H2,1-3H3
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n/an/an/an/a 2.76E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM32050
PNG
(MLS000080844 | SMR000044769 | cid_663844)
Show SMILES O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23
Show InChI InChI=1S/C20H16N4O2/c25-19-13-4-1-2-5-14(13)20-18-16(23-26-20)7-6-15(17(18)19)22-8-3-10-24-11-9-21-12-24/h1-2,4-7,9,11-12,22H,3,8,10H2
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n/an/an/an/a 4.05E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM32262
PNG
(5-benzyl-8-methyl-3-(methylthio)-[1,2,4]triazin[5,...)
Show SMILES CSc1nnc2c3cc(C)ccc3n(Cc3ccccc3)c2n1
Show InChI InChI=1S/C18H16N4S/c1-12-8-9-15-14(10-12)16-17(19-18(23-2)21-20-16)22(15)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
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n/an/an/an/a 2.94E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM32264
PNG
(4-(1-azepanyl)-2-(2-pyridinyl)quinazoline | 4-(aze...)
Show SMILES C1CCCN(CC1)c1nc(nc2ccccc12)-c1ccccn1
Show InChI InChI=1S/C19H20N4/c1-2-8-14-23(13-7-1)19-15-9-3-4-10-16(15)21-18(22-19)17-11-5-6-12-20-17/h3-6,9-12H,1-2,7-8,13-14H2
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n/an/an/an/a 1.98E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM33047
PNG
(2-[(E)-1-(2-furanyl)prop-1-en-2-yl]-2,3-dihydro-1H...)
Show SMILES C\C(=C/c1ccco1)C1Nc2cccc3cccc(N1)c23
Show InChI InChI=1S/C18H16N2O/c1-12(11-14-7-4-10-21-14)18-19-15-8-2-5-13-6-3-9-16(20-18)17(13)15/h2-11,18-20H,1H3/b12-11+
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n/an/an/an/a 1.42E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM32266
PNG
(2,3-bis(2-furyl)-N-homoveratryl-quinoxaline-6-carb...)
Show SMILES COc1ccc(CCNC(=O)c2ccc3nc(-c4ccco4)c(nc3c2)-c2ccco2)cc1OC
Show InChI InChI=1S/C27H23N3O5/c1-32-21-10-7-17(15-24(21)33-2)11-12-28-27(31)18-8-9-19-20(16-18)30-26(23-6-4-14-35-23)25(29-19)22-5-3-13-34-22/h3-10,13-16H,11-12H2,1-2H3,(H,28,31)
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n/an/an/an/a 1.36E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM33048
PNG
((5Z)-5-{[4-(dimethylamino)phenyl]imino}-1-(3-hydro...)
Show SMILES CN(C)c1ccc(cc1)\N=C1/C(C)=C(C#N)C(=O)N(CCCO)C1=O |t:13|
Show InChI InChI=1S/C18H20N4O3/c1-12-15(11-19)17(24)22(9-4-10-23)18(25)16(12)20-13-5-7-14(8-6-13)21(2)3/h5-8,23H,4,9-10H2,1-3H3/b20-16+
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n/an/an/an/a 760n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM33050
PNG
(2,3-bis(2-furanyl)-N-(2-pyridinylmethyl)-6-quinoxa...)
Show SMILES O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(nc2c1)-c1ccco1
Show InChI InChI=1S/C23H16N4O3/c28-23(25-14-16-5-1-2-10-24-16)15-8-9-17-18(13-15)27-22(20-7-4-12-30-20)21(26-17)19-6-3-11-29-19/h1-13H,14H2,(H,25,28)
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n/an/an/an/a 1.41E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM33054
PNG
(1,3-diphenyl-1H-pyrazole-5-carbonitrile | 2,5-diph...)
Show SMILES N#Cc1cc(nn1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C16H11N3/c17-12-15-11-16(13-7-3-1-4-8-13)18-19(15)14-9-5-2-6-10-14/h1-11H
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n/an/an/an/a 3.96E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM33055
PNG
(2,3-bis(2-furanyl)-N-phenyl-6-quinoxalinecarboxami...)
Show SMILES O=C(Nc1ccccc1)c1ccc2nc(-c3ccco3)c(nc2c1)-c1ccco1
Show InChI InChI=1S/C23H15N3O3/c27-23(24-16-6-2-1-3-7-16)15-10-11-17-18(14-15)26-22(20-9-5-13-29-20)21(25-17)19-8-4-12-28-19/h1-14H,(H,24,27)
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n/an/an/an/a 3.65E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM43199
PNG
(2-[[(5Z)-4-allyl-5-(3-bromo-6-keto-cyclohexa-2,4-d...)
Show SMILES Oc1ccc(Br)cc1-c1nnc(SCC(=O)Nc2ccc3OCOc3c2)n1CC=C
Show InChI InChI=1S/C20H17BrN4O4S/c1-2-7-25-19(14-8-12(21)3-5-15(14)26)23-24-20(25)30-10-18(27)22-13-4-6-16-17(9-13)29-11-28-16/h2-6,8-9,26H,1,7,10-11H2,(H,22,27)
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n/an/an/an/a 1.58E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM31075
PNG
(1-[2,3-bis(2-furanyl)-6-quinoxalinyl]-3-[4-(4-morp...)
Show SMILES O=C(Nc1ccc(cc1)N1CCOCC1)Nc1ccc2nc(-c3ccco3)c(nc2c1)-c1ccco1
Show InChI InChI=1S/C27H23N5O4/c33-27(28-18-5-8-20(9-6-18)32-11-15-34-16-12-32)29-19-7-10-21-22(17-19)31-26(24-4-2-14-36-24)25(30-21)23-3-1-13-35-23/h1-10,13-14,17H,11-12,15-16H2,(H2,28,29,33)
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n/an/an/an/a 8.89E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM43200
PNG
(2-(3,4-dimethoxyphenyl)-N-[(4Z)-3-keto-4-(5-methyl...)
Show SMILES COc1ccc(CC(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)c(O)c2)cc1OC
Show InChI InChI=1S/C24H22N2O5/c1-14-4-8-20-18(10-14)26-24(31-20)17-7-6-16(13-19(17)27)25-23(28)12-15-5-9-21(29-2)22(11-15)30-3/h4-11,13,27H,12H2,1-3H3,(H,25,28)
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n/an/an/an/a 1.00E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM32273
PNG
(2,8-dimethyl-5,6-dihydrodipyrrolo[1,2-b:1',2'-e]py...)
Show SMILES Cc1cc2-c3ccc(C)n3CCn2c1
Show InChI InChI=1S/C12H14N2/c1-9-7-12-11-4-3-10(2)14(11)6-5-13(12)8-9/h3-4,7-8H,5-6H2,1-2H3
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n/an/an/an/a 1.59E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM33065
PNG
(1-[[2,3-bis(2-furyl)quinoxalin-6-yl]carbamoyl]ison...)
Show SMILES CCOC(=O)C1CCN(CC1)C(=O)Nc1ccc2nc(-c3ccco3)c(nc2c1)-c1ccco1
Show InChI InChI=1S/C25H24N4O5/c1-2-32-24(30)16-9-11-29(12-10-16)25(31)26-17-7-8-18-19(15-17)28-23(21-6-4-14-34-21)22(27-18)20-5-3-13-33-20/h3-8,13-16H,2,9-12H2,1H3,(H,26,31)
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n/an/an/an/a 6.65E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM43201
PNG
((2Z,4S,6S,12aS)-4-(dimethylamino)-6,10,11,12a-tetr...)
Show SMILES CN(C)[C@H]1C2CC3C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(=O)NCN2CCCC2)C1=O
Show InChI InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,18-20,31,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14?,15?,18?,19?,20-,26+,27-/m0/s1
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n/an/an/an/a 2.37E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM29643
PNG
((6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g...)
Show SMILES CN1CCc2cccc-3c2[C@@H]1Cc1ccc(O)c(O)c-31
Show InChI InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m0/s1
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n/an/an/an/a 1.61E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM29644
PNG
((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g...)
Show SMILES CN1CCc2cccc-3c2[C@H]1Cc1ccc(O)c(O)c-31
Show InChI InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
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n/an/an/an/a 4.23E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM33066
PNG
(2,5-bis(chloranyl)-3-[2-(dimethylamino)-1,3-thiazo...)
Show SMILES CN(C)c1ncc(s1)C1=C(Cl)C(=O)C(N2CCCC2)=C(Cl)C1=O |c:9,t:20|
Show InChI InChI=1S/C15H15Cl2N3O2S/c1-19(2)15-18-7-8(23-15)9-10(16)14(22)12(11(17)13(9)21)20-5-3-4-6-20/h7H,3-6H2,1-2H3
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n/an/an/an/a 210n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM33067
PNG
(4-bromanyl-2-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]...)
Show SMILES CNc1ccc(Br)cc(C(=O)\C=C\c2cccc(OC)c2)c1=O
Show InChI InChI=1S/C18H16BrNO3/c1-20-16-8-7-13(19)11-15(18(16)22)17(21)9-6-12-4-3-5-14(10-12)23-2/h3-11H,1-2H3,(H,20,22)/b9-6+
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n/an/an/an/a 5.50E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM33069
PNG
(4-bromanyl-2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-en...)
Show SMILES CNc1ccc(Br)cc(C(=O)\C=C\c2cc(OC)ccc2OC)c1=O
Show InChI InChI=1S/C19H18BrNO4/c1-21-16-7-5-13(20)11-15(19(16)23)17(22)8-4-12-10-14(24-2)6-9-18(12)25-3/h4-11H,1-3H3,(H,21,23)/b8-4+
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n/an/an/an/a 8.97E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM32274
PNG
(2,5-bis(chloranyl)-3-(4-methylpiperazin-1-yl)-6-(2...)
Show SMILES CN1CCN(CC1)C1=C(Cl)C(=O)C(c2cnc(s2)N2CCCCC2)=C(Cl)C1=O |c:8,t:26|
Show InChI InChI=1S/C19H22Cl2N4O2S/c1-23-7-9-24(10-8-23)16-15(21)17(26)13(14(20)18(16)27)12-11-22-19(28-12)25-5-3-2-4-6-25/h11H,2-10H2,1H3
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n/an/an/an/a 160n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM31713
PNG
(1-Cyclopropyl-3-(2,3-di-furan-2-yl-quinoxalin-6-yl...)
Show SMILES O=C(NC1CC1)Nc1ccc2nc(-c3ccco3)c(nc2c1)-c1ccco1
Show InChI InChI=1S/C20H16N4O3/c25-20(21-12-5-6-12)22-13-7-8-14-15(11-13)24-19(17-4-2-10-27-17)18(23-14)16-3-1-9-26-16/h1-4,7-12H,5-6H2,(H2,21,22,25)
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n/an/an/an/a 9.26E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM32275
PNG
((4-Chloro-6-morpholin-4-yl-[1,3,5]triazin-2-yl)-py...)
Show SMILES Clc1nc(NCc2cccnc2)nc(n1)N1CCOCC1
Show InChI InChI=1S/C13H15ClN6O/c14-11-17-12(16-9-10-2-1-3-15-8-10)19-13(18-11)20-4-6-21-7-5-20/h1-3,8H,4-7,9H2,(H,16,17,18,19)
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n/an/an/an/a 2.49E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM33075
PNG
(2,3-bis(2-furanyl)-N-[3-(trifluoromethyl)phenyl]-6...)
Show SMILES FC(F)(F)c1cccc(NC(=O)c2ccc3nc(-c4ccco4)c(nc3c2)-c2ccco2)c1
Show InChI InChI=1S/C24H14F3N3O3/c25-24(26,27)15-4-1-5-16(13-15)28-23(31)14-8-9-17-18(12-14)30-22(20-7-3-11-33-20)21(29-17)19-6-2-10-32-19/h1-13H,(H,28,31)
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n/an/an/an/a 1.09E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM33076
PNG
(2,3-bis(2-furanyl)-6-methoxyquinoxaline | 2,3-bis(...)
Show SMILES COc1ccc2nc(-c3ccco3)c(nc2c1)-c1ccco1
Show InChI InChI=1S/C17H12N2O3/c1-20-11-6-7-12-13(10-11)19-17(15-5-3-9-22-15)16(18-12)14-4-2-8-21-14/h2-10H,1H3
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n/an/an/an/a 1.44E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM33078
PNG
(MLS000530834 | N-(tert-butyl)-2-(4-{[(2-oxo-2,3-di...)
Show SMILES CC(C)(C)NC(=O)COc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1
Show InChI InChI=1S/C20H24N4O3/c1-20(2,3)24-18(25)12-27-15-7-4-13(5-8-15)11-21-14-6-9-16-17(10-14)23-19(26)22-16/h4-10,21H,11-12H2,1-3H3,(H,24,25)(H2,22,23,26)
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n/an/an/an/a 4.65E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM32278
PNG
((6-anilino-2-pyridyl)-phenyl-amine | 2-N,6-N-diphe...)
Show SMILES N(c1ccccc1)c1cccc(Nc2ccccc2)n1
Show InChI InChI=1S/C17H15N3/c1-3-8-14(9-4-1)18-16-12-7-13-17(20-16)19-15-10-5-2-6-11-15/h1-13H,(H2,18,19,20)
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n/an/an/an/a 2.79E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM33083
PNG
(1,4-diketo-3-p-anisyl-naphthalene-2-carboxylic aci...)
Show SMILES CCOC(=O)C1=C(Cc2ccc(OC)cc2)C(=O)c2ccccc2C1=O |c:5|
Show InChI InChI=1S/C21H18O5/c1-3-26-21(24)18-17(12-13-8-10-14(25-2)11-9-13)19(22)15-6-4-5-7-16(15)20(18)23/h4-11H,3,12H2,1-2H3
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n/an/an/an/a 1.36E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM33084
PNG
(5-[4-(dimethylamino)phenyl]imino-1-(2-hydroxyethyl...)
Show SMILES CN(C)c1ccc(cc1)\N=C1/C(C)=C(C#N)C(=O)N(CCO)C1=O |t:13|
Show InChI InChI=1S/C17H18N4O3/c1-11-14(10-18)16(23)21(8-9-22)17(24)15(11)19-12-4-6-13(7-5-12)20(2)3/h4-7,22H,8-9H2,1-3H3/b19-15+
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n/an/an/an/a 1.63E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM32279
PNG
(4-(4-carbethoxyanilino)quinazoline-2-carboxylic ac...)
Show SMILES CCOC(=O)c1ccc(Nc2nc(nc3ccccc23)C(=O)OCC)cc1
Show InChI InChI=1S/C20H19N3O4/c1-3-26-19(24)13-9-11-14(12-10-13)21-17-15-7-5-6-8-16(15)22-18(23-17)20(25)27-4-2/h5-12H,3-4H2,1-2H3,(H,21,22,23)
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n/an/an/an/a 1.51E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM33087
PNG
(2,3-bis(2-furanyl)-N-(phenylmethyl)-6-quinoxalinec...)
Show SMILES O=C(NCc1ccccc1)c1ccc2nc(-c3ccco3)c(nc2c1)-c1ccco1
Show InChI InChI=1S/C24H17N3O3/c28-24(25-15-16-6-2-1-3-7-16)17-10-11-18-19(14-17)27-23(21-9-5-13-30-21)22(26-18)20-8-4-12-29-20/h1-14H,15H2,(H,25,28)
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n/an/an/an/a 7.44E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM32280
PNG
(MLS000534769 | N-(4-acetylphenyl)-2,3-bis(2-furany...)
Show SMILES CC(=O)c1ccc(NC(=O)c2ccc3nc(-c4ccco4)c(nc3c2)-c2ccco2)cc1
Show InChI InChI=1S/C25H17N3O4/c1-15(29)16-6-9-18(10-7-16)26-25(30)17-8-11-19-20(14-17)28-24(22-5-3-13-32-22)23(27-19)21-4-2-12-31-21/h2-14H,1H3,(H,26,30)
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n/an/an/an/a 8.54E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM32281
PNG
(6-(3,4-Dimethoxy-phenyl)-3-furan-2-yl-7H-[1,2,4]tr...)
Show SMILES COc1ccc(cc1OC)C1=Nn2c(SC1)nnc2-c1ccco1 |t:11|
Show InChI InChI=1S/C16H14N4O3S/c1-21-12-6-5-10(8-14(12)22-2)11-9-24-16-18-17-15(20(16)19-11)13-4-3-7-23-13/h3-8H,9H2,1-2H3
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n/an/an/an/a 1.21E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM32283
PNG
(2-[[2-amino-1-(3-methoxypropyl)pyrrolo[3,2-b]quino...)
Show SMILES COCCCn1c(N)c(C(=O)Nc2sc3CCCCc3c2C(=O)OC)c2nc3ccccc3nc12
Show InChI InChI=1S/C25H27N5O4S/c1-33-13-7-12-30-21(26)19(20-22(30)28-16-10-5-4-9-15(16)27-20)23(31)29-24-18(25(32)34-2)14-8-3-6-11-17(14)35-24/h4-5,9-10H,3,6-8,11-13,26H2,1-2H3,(H,29,31)
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n/an/an/an/a 1.95E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM33089
PNG
((3-methyl-4-pyrrolidino-phenyl)amine;hydrochloride...)
Show SMILES Cc1cc(N)ccc1N1CCCC1
Show InChI InChI=1S/C11H16N2/c1-9-8-10(12)4-5-11(9)13-6-2-3-7-13/h4-5,8H,2-3,6-7,12H2,1H3
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n/an/an/an/a 1.37E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM40705
PNG
(4-(1,2,5-trimethyl-3-pyrrolyl)-2-thiazolamine | 4-...)
Show SMILES Cc1cc(-c2csc(N)n2)c(C)n1C
Show InChI InChI=1S/C10H13N3S/c1-6-4-8(7(2)13(6)3)9-5-14-10(11)12-9/h4-5H,1-3H3,(H2,11,12)
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n/an/an/an/a 4.63E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM33093
PNG
(MLS000537607 | SMR000161417 | cid_990752 | dimethy...)
Show SMILES COC(=O)c1c(C(=O)OC)c2cccc3cc(-c4ccccc4)c4ccc1c4n23
Show InChI InChI=1S/C24H17NO4/c1-28-23(26)20-17-12-11-16-18(14-7-4-3-5-8-14)13-15-9-6-10-19(25(15)22(16)17)21(20)24(27)29-2/h3-13H,1-2H3
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n/an/an/an/a 1.80E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM33095
PNG
(6-Methoxy-1,3-dimethyl-1H-benzo[de]cinnoline | MLS...)
Show SMILES COc1ccc2c(C)nn(C)c3cccc1c23
Show InChI InChI=1S/C14H14N2O/c1-9-10-7-8-13(17-3)11-5-4-6-12(14(10)11)16(2)15-9/h4-8H,1-3H3
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n/an/an/an/a 2.01E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM32285
PNG
((4E)-2-methoxy-4-[([1,2,4]triazolo[3,4-a]phthalazi...)
Show SMILES COc1cc(CN=Nc2nn3cnnc3c3ccccc23)ccc1O |w:7.7|
Show InChI InChI=1S/C17H14N6O2/c1-25-15-8-11(6-7-14(15)24)9-18-20-16-12-4-2-3-5-13(12)17-21-19-10-23(17)22-16/h2-8,10,24H,9H2,1H3
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n/an/an/an/a 8.47E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM32286
PNG
(4-(4-carbomethoxyanilino)quinazoline-2-carboxylic ...)
Show SMILES CCOC(=O)c1nc(Nc2ccc(cc2)C(=O)OC)c2ccccc2n1
Show InChI InChI=1S/C19H17N3O4/c1-3-26-19(24)17-21-15-7-5-4-6-14(15)16(22-17)20-13-10-8-12(9-11-13)18(23)25-2/h4-11H,3H2,1-2H3,(H,20,21,22)
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n/an/an/an/a 1.52E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM32287
PNG
((5E)-5-[[5-(2-chlorophenyl)-2-furanyl]methylidene]...)
Show SMILES Clc1ccccc1-c1ccc(\C=C2\SC(=S)N(CC3CCCO3)C2=O)o1
Show InChI InChI=1S/C19H16ClNO3S2/c20-15-6-2-1-5-14(15)16-8-7-12(24-16)10-17-18(22)21(19(25)26-17)11-13-4-3-9-23-13/h1-2,5-8,10,13H,3-4,9,11H2/b17-10+
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n/an/an/an/a 2.33E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM32288
PNG
((1,1-diketo-1,2-benzothiazol-3-yl)-methyl-(4-pyrid...)
Show SMILES CN(N=Cc1ccncc1)C1=NS(=O)(=O)c2ccccc12 |w:2.1,t:11|
Show InChI InChI=1S/C14H12N4O2S/c1-18(16-10-11-6-8-15-9-7-11)14-12-4-2-3-5-13(12)21(19,20)17-14/h2-10H,1H3
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n/an/an/an/a 2.44E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM33106
PNG
(2-phenyl-1H-perimidine | MLS000573077 | SMR0001850...)
Show SMILES c1ccc(cc1)-c1nc2cccc3cccc([nH]1)c23
Show InChI InChI=1S/C17H12N2/c1-2-6-13(7-3-1)17-18-14-10-4-8-12-9-5-11-15(19-17)16(12)14/h1-11H,(H,18,19)
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n/an/an/an/a 2.65E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM32289
PNG
(2-[(1-prop-2-ynyl-3-indolyl)methylidene]indene-1,3...)
Show SMILES O=[#6]-1\[#6](=[#6]\c2cn(-[#6]C#C)c3ccccc23)-[#6](=O)-c2ccccc-12
Show InChI InChI=1S/C21H13NO2/c1-2-11-22-13-14(15-7-5-6-10-19(15)22)12-18-20(23)16-8-3-4-9-17(16)21(18)24/h1,3-10,12-13H,11H2
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n/an/an/an/a 1.38E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM33109
PNG
(4-(1H-Perimidin-2-yl)-phenylamine | 4-(1H-perimidi...)
Show SMILES Nc1ccc(cc1)-c1nc2cccc3cccc([nH]1)c23
Show InChI InChI=1S/C17H13N3/c18-13-9-7-12(8-10-13)17-19-14-5-1-3-11-4-2-6-15(20-17)16(11)14/h1-10H,18H2,(H,19,20)
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n/an/an/an/a 1.81E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM32295
PNG
((5Z)-3-ethyl-5-[(2E)-2-(1-ethyl-4-quinolinylidene)...)
Show SMILES CCN1C(=S)S\C(=C/C=C2\C=CN(CC)c3ccccc23)C1=O |c:10|
Show InChI InChI=1S/C18H18N2OS2/c1-3-19-12-11-13(14-7-5-6-8-15(14)19)9-10-16-17(21)20(4-2)18(22)23-16/h5-12H,3-4H2,1-2H3/b13-9+,16-10-
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n/an/an/an/a 3.53E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM43203
PNG
(2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl...)
Show SMILES Cc1ccc(C=NNC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)o1 |w:6.6|
Show InChI InChI=1S/C22H18ClN5O2S/c1-15-7-12-19(30-15)13-24-25-20(29)14-31-22-27-26-21(16-8-10-17(23)11-9-16)28(22)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,25,29)
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n/an/an/an/a 8.45E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2B27SQ0
More data for this
Ligand-Target Pair
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