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PubChem AID 2081

Compile data set for download or QSAR
Found 13 hits of Enzyme Inhibition Constant Data   
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
BCL-W


(Homo sapiens (Human))
BDBM33154
PNG
(4-[(2-benzoxybenzyl)amino]phenol | 4-[(2-phenylmet...)
Show SMILES Oc1ccc(NCc2ccccc2OCc2ccccc2)cc1
Show InChI InChI=1S/C20H19NO2/c22-19-12-10-18(11-13-19)21-14-17-8-4-5-9-20(17)23-15-16-6-2-1-3-7-16/h1-13,21-22H,14-15H2
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n/an/an/an/a 2.05E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2CZ35MZ
More data for this
Ligand-Target Pair
BCL-W


(Homo sapiens (Human))
BDBM33188
PNG
(2-({7-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-4-nit...)
Show SMILES Cc1nnc(Sc2cc(NCCO)c([N+]([O-])=O)c3nonc23)s1
Show InChI InChI=1S/C11H10N6O4S2/c1-5-13-14-11(22-5)23-7-4-6(12-2-3-18)10(17(19)20)9-8(7)15-21-16-9/h4,12,18H,2-3H2,1H3
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n/an/an/an/a 1.31E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2CZ35MZ
More data for this
Ligand-Target Pair
BCL-W


(Homo sapiens (Human))
BDBM54717
PNG
(4-bromanyl-2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-en...)
Show SMILES CNC1CCC(Br)CC(C(=O)C=Cc2cccc(OC)c2OC)C1=O
Show InChI InChI=1S/C19H24BrNO4/c1-21-15-9-8-13(20)11-14(18(15)23)16(22)10-7-12-5-4-6-17(24-2)19(12)25-3/h4-7,10,13-15,21H,8-9,11H2,1-3H3
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n/an/an/an/a 4.73E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2CZ35MZ
More data for this
Ligand-Target Pair
BCL-W


(Homo sapiens (Human))
BDBM33104
PNG
((E)-3-[5-(2-nitrophenyl)-2-furanyl]-1-phenyl-2-pro...)
Show SMILES [O-][N+](=O)c1ccccc1-c1ccc(\C=C\C(=O)c2ccccc2)o1
Show InChI InChI=1S/C19H13NO4/c21-18(14-6-2-1-3-7-14)12-10-15-11-13-19(24-15)16-8-4-5-9-17(16)20(22)23/h1-13H/b12-10+
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n/an/an/an/a 2.12E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2CZ35MZ
More data for this
Ligand-Target Pair
BCL-W


(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 1.55E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2CZ35MZ
More data for this
Ligand-Target Pair
BCL-W


(Homo sapiens (Human))
BDBM33196
PNG
(MLS001013472 | N-[1,4-diketo-3-(o-anisidino)-2-nap...)
Show SMILES COc1ccccc1NC1=C(NC(C)=O)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C19H16N2O4/c1-11(22)20-16-17(21-14-9-5-6-10-15(14)25-2)19(24)13-8-4-3-7-12(13)18(16)23/h3-10,21H,1-2H3,(H,20,22)
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n/an/an/an/a 3.35E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2CZ35MZ
More data for this
Ligand-Target Pair
BCL-W


(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 2.64E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2CZ35MZ
More data for this
Ligand-Target Pair
BCL-W


(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 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 (2009)


BindingDB Entry DOI: 10.7270/Q2CZ35MZ
More data for this
Ligand-Target Pair
BCL-W


(Homo sapiens (Human))
BDBM33164
PNG
(4-[(2-ethoxybenzyl)amino]phenol | 4-[(2-ethoxyphen...)
Show SMILES CCOc1ccccc1CNc1ccc(O)cc1
Show InChI InChI=1S/C15H17NO2/c1-2-18-15-6-4-3-5-12(15)11-16-13-7-9-14(17)10-8-13/h3-10,16-17H,2,11H2,1H3
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n/an/an/an/a 2.60E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2CZ35MZ
More data for this
Ligand-Target Pair
BCL-W


(Homo sapiens (Human))
BDBM33118
PNG
(2-[[(5Z)-4-keto-5-p-anisylidene-2-thiazolin-2-yl]t...)
Show SMILES CCOC(=O)CSC1=NC(=O)\C(S1)=C\c1ccc(OC)cc1
Show InChI InChI=1S/C15H15NO4S2/c1-3-20-13(17)9-21-15-16-14(18)12(22-15)8-10-4-6-11(19-2)7-5-10/h4-8H,3,9H2,1-2H3/b12-8-
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n/an/an/an/a 4.70E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2CZ35MZ
More data for this
Ligand-Target Pair
BCL-W


(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 2.08E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2CZ35MZ
More data for this
Ligand-Target Pair
BCL-W


(Homo sapiens (Human))
BDBM33097
PNG
(3-[[7-(1,3-benzothiazol-2-ylsulfanyl)-4-nitro-2,1,...)
Show SMILES CC(=O)OCCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+]([O-])=O
Show InChI InChI=1S/C18H15N5O5S2/c1-10(24)27-8-4-7-19-12-9-14(15-16(22-28-21-15)17(12)23(25)26)30-18-20-11-5-2-3-6-13(11)29-18/h2-3,5-6,9,19H,4,7-8H2,1H3
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n/an/an/an/a 620n/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 (2009)


BindingDB Entry DOI: 10.7270/Q2CZ35MZ
More data for this
Ligand-Target Pair
BCL-W


(Homo sapiens (Human))
BDBM54716
PNG
((4-chloro-2,5-dimethoxy-phenyl)-(4-chlorodithiazol...)
Show SMILES COc1cc(\N=C2/SSNC2Cl)c(OC)cc1Cl
Show InChI InChI=1S/C10H10Cl2N2O2S2/c1-15-7-4-6(8(16-2)3-5(7)11)13-10-9(12)14-18-17-10/h3-4,9,14H,1-2H3/b13-10-
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n/an/an/an/a 2.31E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2CZ35MZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%