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Compile Data Set for Download or QSAR

Found 44 hits Enz. Inhib. hit(s) with Target = 'G2/mitotic-specific cyclin-B1'   
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
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM41593
PNG
((Z)-2,3-bis(chloranyl)-N-(6-methoxypyridin-3-yl)-3...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccccc2)cn1
Show InChI InChI=1/C16H14Cl2N2O3S/c1-23-13-8-7-12(9-19-13)20-16(21)14(17)15(18)24(22)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,20,21)/b15-14+
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The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43766
PNG
(5,7-bis(oxidanyl)-2-(1-oxidanyl-4-oxidanylidene-cy...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)C1(O)C=CC(=O)C=C1
Show InChI InChI=1S/C15H10O6/c16-8-1-3-15(20,4-2-8)13-7-11(19)14-10(18)5-9(17)6-12(14)21-13/h1-7,17-18,20H
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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43375
PNG
((2E)-2-(1-cyano-2,2,2-trifluoro-ethylidene)-5-phen...)
Show SMILES CCOC(=O)C1=C(O\C(S1)=C(\C#N)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C15H10F3NO3S/c1-2-21-13(20)12-11(9-6-4-3-5-7-9)22-14(23-12)10(8-19)15(16,17)18/h3-7H,2H2,1H3/b14-10+
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM36838
PNG
(1-ethenylsulfonyl-4-(4-ethenylsulfonylphenoxy)benz...)
Show SMILES C=CS(=O)(=O)c1ccc(Oc2ccc(cc2)S(=O)(=O)C=C)cc1
Show InChI InChI=1S/C16H14O5S2/c1-3-22(17,18)15-9-5-13(6-10-15)21-14-7-11-16(12-8-14)23(19,20)4-2/h3-12H,1-2H2
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM36923
PNG
((Z)-3,4-bis(benzenesulfonyl)-2-buten-1-ol | (Z)-3,...)
Show SMILES OC\C=C(\CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C16H16O5S2/c17-12-11-16(23(20,21)15-9-5-2-6-10-15)13-22(18,19)14-7-3-1-4-8-14/h1-11,17H,12-13H2/b16-11-
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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43776
PNG
((5Z)-2-anilino-5-[(1-methyl-2-pyrrolyl)methylidene...)
Show SMILES Cn1cccc1C=C1SC(Nc2ccccc2)=NC1=O
Show InChI InChI=1S/C15H13N3OS/c1-18-9-5-8-12(18)10-13-14(19)17-15(20-13)16-11-6-3-2-4-7-11/h2-10H,1H3,(H,16,17,19)/b13-10-
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM38993
PNG
((1Z,3Z)-1,4-bis(butylsulfonyl)buta-1,3-diene | MLS...)
Show SMILES CCCCS(=O)(=O)\C=C/C=C\S(=O)(=O)CCCC
Show InChI InChI=1S/C12H22O4S2/c1-3-5-9-17(13,14)11-7-8-12-18(15,16)10-6-4-2/h7-8,11-12H,3-6,9-10H2,1-2H3/b11-7-,12-8-
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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM41591
PNG
((Z)-2,3-bis(chloranyl)-N-(6-methoxypyridin-3-yl)-3...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccc(C)cc2)cn1
Show InChI InChI=1/C17H16Cl2N2O3S/c1-11-3-5-12(6-4-11)10-25(23)16(19)15(18)17(22)21-13-7-8-14(24-2)20-9-13/h3-9H,10H2,1-2H3,(H,21,22)/b16-15+
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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43757
PNG
(2-furanyl-(8-methyl-2-sulfanylidene-[1,2,4]triazol...)
Show SMILES Cc1cccn2n(C(=O)c3ccco3)c(=S)nc12
Show InChI InChI=1S/C12H9N3O2S/c1-8-4-2-6-14-10(8)13-12(18)15(14)11(16)9-5-3-7-17-9/h2-7H,1H3
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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43758
PNG
(1-[(E)-3-(4-methoxyphenyl)-1-oxoprop-2-enyl]-4-pip...)
Show SMILES COC(=O)C1CCN(CC1)C(=O)\C=C\c1ccc(OC)cc1
Show InChI InChI=1S/C17H21NO4/c1-21-15-6-3-13(4-7-15)5-8-16(19)18-11-9-14(10-12-18)17(20)22-2/h3-8,14H,9-12H2,1-2H3/b8-5+
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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43759
PNG
(MLS000520448 | N-(2-thenyl)-3-(3,4,5-trimethoxyphe...)
Show SMILES COc1cc(cc(OC)c1OC)C1=NOC(C1)C(=O)NCc1cccs1
Show InChI InChI=1S/C18H20N2O5S/c1-22-14-7-11(8-15(23-2)17(14)24-3)13-9-16(25-20-13)18(21)19-10-12-5-4-6-26-12/h4-8,16H,9-10H2,1-3H3,(H,19,21)
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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43760
PNG
(MLS000565334 | N'-(5-bromanyl-2-oxidanylidene-indo...)
Show SMILES Brc1ccc2=NC(=O)C(NNC(=O)c3ccccc3-n3cccc3)=c2c1
Show InChI InChI=1S/C19H13BrN4O2/c20-12-7-8-15-14(11-12)17(19(26)21-15)22-23-18(25)13-5-1-2-6-16(13)24-9-3-4-10-24/h1-11H,(H,23,25)(H,21,22,26)
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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43761
PNG
(2-methoxy-5-[2-(2-naphthoyl)carbohydrazonoyl]pheny...)
Show SMILES COc1ccc(C=NNC(=O)c2ccc3ccccc3c2)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C27H23N3O6S/c1-18(31)29-23-10-12-24(13-11-23)37(33,34)36-26-15-19(7-14-25(26)35-2)17-28-30-27(32)22-9-8-20-5-3-4-6-21(20)16-22/h3-17H,1-2H3,(H,29,31)(H,30,32)/b28-17+
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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43762
PNG
(1-(4-chloranyl-2-methyl-phenyl)-3-pyridin-2-yl-thi...)
Show SMILES Cc1cc(Cl)ccc1NC(=S)Nc1ccccn1
Show InChI InChI=1S/C13H12ClN3S/c1-9-8-10(14)5-6-11(9)16-13(18)17-12-4-2-3-7-15-12/h2-8H,1H3,(H2,15,16,17,18)
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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43763
PNG
(4,5-Dimethoxy-1H-indole-2-carboxylic acid [1-(2,3-...)
Show SMILES COc1cccc(C=NNC(=O)c2cc3c(OC)c(OC)ccc3[nH]2)c1OC
Show InChI InChI=1S/C20H21N3O5/c1-25-16-7-5-6-12(18(16)27-3)11-21-23-20(24)15-10-13-14(22-15)8-9-17(26-2)19(13)28-4/h5-11,22H,1-4H3,(H,23,24)/b21-11+
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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43764
PNG
(MLS000576144 | N'-[4-(diethylamino)benzylidene...)
Show SMILES CCN(CC)c1ccc(C=NNC(=O)c2ccco2)cc1
Show InChI InChI=1S/C16H19N3O2/c1-3-19(4-2)14-9-7-13(8-10-14)12-17-18-16(20)15-6-5-11-21-15/h5-12H,3-4H2,1-2H3,(H,18,20)/b17-12+
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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43767
PNG
(2-[4-(4-fluorobenzoyl)phenoxy]-N-(4-fluorobenzyl)a...)
Show SMILES Fc1ccc(CNC(=O)COc2ccc(cc2)C(=O)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C22H17F2NO3/c23-18-7-1-15(2-8-18)13-25-21(26)14-28-20-11-5-17(6-12-20)22(27)16-3-9-19(24)10-4-16/h1-12H,13-14H2,(H,25,26)
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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43768
PNG
(1-(3,4-Dichloro-phenyl)-3-thiazol-2-yl-urea | 1-(3...)
Show SMILES Clc1ccc(NC(=O)Nc2nccs2)cc1Cl
Show InChI InChI=1S/C10H7Cl2N3OS/c11-7-2-1-6(5-8(7)12)14-9(16)15-10-13-3-4-17-10/h1-5H,(H2,13,14,15,16)
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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43769
PNG
(3-[[4-(2-methyl-3-imidazo[1,2-a]pyridinyl)-2-thiaz...)
Show SMILES Cc1nc2ccccn2c1-c1csc(Nc2cccc(O)c2)n1
Show InChI InChI=1S/C17H14N4OS/c1-11-16(21-8-3-2-7-15(21)18-11)14-10-23-17(20-14)19-12-5-4-6-13(22)9-12/h2-10,22H,1H3,(H,19,20)
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43728
PNG
((E)-N-(5-chloranylpyridin-2-yl)-3-phenyl-prop-2-en...)
Show SMILES Clc1ccc(NC(=O)\C=C\c2ccccc2)nc1
Show InChI InChI=1S/C14H11ClN2O/c15-12-7-8-13(16-10-12)17-14(18)9-6-11-4-2-1-3-5-11/h1-10H,(H,16,17,18)/b9-6+
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43770
PNG
((3Z)-3-(2-oxidanylidene-2-thiophen-2-yl-ethylidene...)
Show SMILES O=C(Cc1nc2ccccc2[nH]c1=O)c1cccs1
Show InChI InChI=1S/C14H10N2O2S/c17-12(13-6-3-7-19-13)8-11-14(18)16-10-5-2-1-4-9(10)15-11/h1-7H,8H2,(H,16,18)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43771
PNG
(MLS000711018 | N-[[4-(diethylamino)benzylidene]ami...)
Show SMILES CCN(CC)c1ccc(C=NNC(=O)c2cnccn2)cc1
Show InChI InChI=1S/C16H19N5O/c1-3-21(4-2)14-7-5-13(6-8-14)11-19-20-16(22)15-12-17-9-10-18-15/h5-12H,3-4H2,1-2H3,(H,20,22)/b19-11+
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43772
PNG
(3-[(2-fluorobenzyl)thio]-6-(2-methoxyphenyl)pyrida...)
Show SMILES COc1ccccc1-c1ccc(SCc2ccccc2F)nn1
Show InChI InChI=1S/C18H15FN2OS/c1-22-17-9-5-3-7-14(17)16-10-11-18(21-20-16)23-12-13-6-2-4-8-15(13)19/h2-11H,12H2,1H3
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43773
PNG
(4-(diethylsulfamoyl)-N-(2-pyridin-2-ylethyl)benzam...)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)NCCc1ccccn1
Show InChI InChI=1S/C18H23N3O3S/c1-3-21(4-2)25(23,24)17-10-8-15(9-11-17)18(22)20-14-12-16-7-5-6-13-19-16/h5-11,13H,3-4,12,14H2,1-2H3,(H,20,22)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43774
PNG
(MLS001017252 | N-[4-[(1,3-benzothiazol-2-ylhydrazi...)
Show SMILES CC(=O)Nc1ccc(CN=Nc2nc3ccccc3s2)cc1
Show InChI InChI=1S/C16H14N4OS/c1-11(21)18-13-8-6-12(7-9-13)10-17-20-16-19-14-4-2-3-5-15(14)22-16/h2-9H,10H2,1H3,(H,18,21)/b20-17+
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43775
PNG
(2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid [1...)
Show SMILES Cc1ccc(C=NNC(=O)c2ccc3OCCOc3c2)s1
Show InChI InChI=1S/C15H14N2O3S/c1-10-2-4-12(21-10)9-16-17-15(18)11-3-5-13-14(8-11)20-7-6-19-13/h2-5,8-9H,6-7H2,1H3,(H,17,18)/b16-9+
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43756
PNG
(MLS000526502 | N-Cyclohexyl-2-[(3-ethoxy-phenyl)-(...)
Show SMILES CCOc1cccc(c1)N(C(C(=O)NC1CCCCC1)c1cccn1C)C(=O)Cc1cccs1
Show InChI InChI=1S/C27H33N3O3S/c1-3-33-22-13-7-12-21(18-22)30(25(31)19-23-14-9-17-34-23)26(24-15-8-16-29(24)2)27(32)28-20-10-5-4-6-11-20/h7-9,12-18,20,26H,3-6,10-11,19H2,1-2H3,(H,28,32)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43755
PNG
(3-hydroxy-7-phenyl-pyrrolo[3,2-e][2,1,3]benzoxadia...)
Show SMILES On1onc2c1ccc1nc(cc21)-c1ccccc1
Show InChI InChI=1S/C14H9N3O2/c18-17-13-7-6-11-10(14(13)16-19-17)8-12(15-11)9-4-2-1-3-5-9/h1-8,18H
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM40850
PNG
(7-(2,3-dimethoxyphenyl)-5-(3-methoxyphenyl)-1,7-di...)
Show SMILES COc1cccc(c1)C1=Nc2nnnn2C(C1)c1cccc(OC)c1OC
Show InChI InChI=1/C19H19N5O3/c1-25-13-7-4-6-12(10-13)15-11-16(24-19(20-15)21-22-23-24)14-8-5-9-17(26-2)18(14)27-3/h4-10,16H,11H2,1-3H3
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM38959
PNG
(4-(1-methyl-2-oxidanylidene-quinolin-4-yl)oxy-N-(4...)
Show SMILES Cc1ccnc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1
Show InChI InChI=1S/C20H21N3O3/c1-14-9-10-21-18(12-14)22-19(24)8-5-11-26-17-13-20(25)23(2)16-7-4-3-6-15(16)17/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,21,22,24)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43754
PNG
(4-(2-p-phenetylquinoline-4-carbonyl)piperazine-1-c...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)c1cc(nc2ccccc12)-c1ccc(OCC)cc1
Show InChI InChI=1S/C25H27N3O4/c1-3-31-19-11-9-18(10-12-19)23-17-21(20-7-5-6-8-22(20)26-23)24(29)27-13-15-28(16-14-27)25(30)32-4-2/h5-12,17H,3-4,13-16H2,1-2H3
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM38931
PNG
(6-methyl-2-[3-methyl-5-(4-methylanilino)-1-pyrazol...)
Show SMILES Cc1cc(Nc2ccc(C)cc2)n(n1)-c1nc(C)cc(=O)[nH]1
Show InChI InChI=1S/C16H17N5O/c1-10-4-6-13(7-5-10)18-14-8-12(3)20-21(14)16-17-11(2)9-15(22)19-16/h4-9,18H,1-3H3,(H,17,19,22)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43753
PNG
(6-methyl-N-(phenylmethyl)-1H-benzimidazol-2-amine ...)
Show SMILES Cc1ccc2nc(NCc3ccccc3)[nH]c2c1
Show InChI InChI=1S/C15H15N3/c1-11-7-8-13-14(9-11)18-15(17-13)16-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,16,17,18)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43765
PNG
(MLS000583103 | N-(2-furanylmethyl)-6-propyl-3-benz...)
Show SMILES CCCC1=Nc2cc(ccc2Sc2ccccc12)C(=O)NCc1ccco1
Show InChI InChI=1S/C22H20N2O2S/c1-2-6-18-17-8-3-4-9-20(17)27-21-11-10-15(13-19(21)24-18)22(25)23-14-16-7-5-12-26-16/h3-5,7-13H,2,6,14H2,1H3,(H,23,25)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43778
PNG
(2-[4-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)pyrim...)
Show SMILES Cc1csc2sc(c(C)c12)-c1ccnc(SCC(=O)NCc2ccccc2)n1
Show InChI InChI=1S/C21H19N3OS3/c1-13-11-26-20-18(13)14(2)19(28-20)16-8-9-22-21(24-16)27-12-17(25)23-10-15-6-4-3-5-7-15/h3-9,11H,10,12H2,1-2H3,(H,23,25)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM25469
PNG
(2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1-o...)
Show SMILES [O-][N+](=O)c1ccc(Sc2cccc[n+]2[O-])c2nonc12
Show InChI InChI=1S/C11H6N4O4S/c16-14-6-2-1-3-9(14)20-8-5-4-7(15(17)18)10-11(8)13-19-12-10/h1-6H
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM43777
PNG
(2-(4-Methoxy-phenyl)-5-(4-methoxy-phenylamino)-oxa...)
Show SMILES COc1ccc(Nc2oc(nc2C#N)-c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C18H15N3O3/c1-22-14-7-3-12(4-8-14)17-21-16(11-19)18(24-17)20-13-5-9-15(23-2)10-6-13/h3-10,20H,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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(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/b7-5+,8-6+
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2833QDB
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin B1


(Rattus norvegicus)
BDBM50140085
PNG
(CHEMBL266702 | GCCSLPPCAANNPDYC*)
Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(S)cc1)C(=O)N[C@@H](CS)C(N)=O
Show InChI InChI=1S/C65H99N19O21S5/c1-29(2)18-37(76-57(97)39(24-85)78-60(100)43(28-109)80-59(99)41(26-107)72-49(88)23-66)63(103)84-17-7-10-46(84)65(105)83-16-6-9-45(83)62(102)81-42(27-108)58(98)71-30(3)52(92)70-31(4)53(93)73-35(20-47(67)86)55(95)77-38(21-48(68)87)64(104)82-15-5-8-44(82)61(101)75-36(22-50(89)90)56(96)74-34(19-32-11-13-33(110)14-12-32)54(94)79-40(25-106)51(69)91/h11-14,29-31,34-46,85,106-110H,5-10,15-28,66H2,1-4H3,(H2,67,86)(H2,68,87)(H2,69,91)(H,70,92)(H,71,98)(H,72,88)(H,73,93)(H,74,96)(H,75,101)(H,76,97)(H,77,95)(H,78,100)(H,79,94)(H,80,99)(H,81,102)(H,89,90)/t30-,31-,34-,35-,36-,37+,38-,39+,40-,41+,42-,43+,44+,45-,46-/m0/s1
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The University of Queensland

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of rat Nicotinic acetylcholine receptor alpha7 (nAChR) in Xenopus Oocytes


J Med Chem 47: 1234-41 (2004)


Article DOI: 10.1021/jm031010o
BindingDB Entry DOI: 10.7270/Q2RN378M
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin-B1


(Homo sapiens (Human))
BDBM50246253
PNG
(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(me...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)S(C)(=O)=O)n1
Show InChI InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)
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n/an/a 16n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Cyclin B1/CDK1


Bioorg Med Chem Lett 18: 5487-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.024
BindingDB Entry DOI: 10.7270/Q2J9667K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G2/mitotic-specific cyclin B1


(Rattus norvegicus)
BDBM50140088
PNG
(CHEMBL451251 | GGCCSHPACAANNQDYC#)
Show SMILES C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C65H96N22O25S4/c1-27(74-60(106)41(23-114)84-53(99)29(3)75-63(109)44-5-4-12-87(44)64(110)38(14-31-19-70-26-72-31)82-59(105)39(21-88)83-62(108)42(24-115)85-61(107)40(22-113)76-49(94)20-71-48(93)18-66)51(97)73-28(2)52(98)78-35(15-46(68)91)57(103)80-36(16-47(69)92)56(102)77-33(10-11-45(67)90)54(100)81-37(17-50(95)96)58(104)79-34(13-30-6-8-32(89)9-7-30)55(101)86-43(25-116)65(111)112/h6-9,19,26-29,33-44,88-89,113-116H,4-5,10-18,20-25,66H2,1-3H3,(H2,67,90)(H2,68,91)(H2,69,92)(H,70,72)(H,71,93)(H,73,97)(H,74,106)(H,75,109)(H,76,94)(H,77,102)(H,78,98)(H,79,104)(H,80,103)(H,81,100)(H,82,105)(H,83,108)(H,84,99)(H,85,107)(H,86,101)(H,95,96)(H,111,112)/t27-,28-,29-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+/m0/s1
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n/an/a 367n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of rat Nicotinic acetylcholine receptor alpha7 (nAChR) in Xenopus Oocytes


J Med Chem 47: 1234-41 (2004)


Article DOI: 10.1021/jm031010o
BindingDB Entry DOI: 10.7270/Q2RN378M
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin B1


(Rattus norvegicus)
BDBM50140091
PNG
(CHEMBL413505 | IRDgammaCCSNPACRVNNOHVC#)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)NC(CC(C(O)=O)C(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CC(O)CC1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(N)=O
Show InChI InChI=1S/C84H137N31O30S4/c1-8-35(6)59(88)76(137)100-40(12-9-15-95-83(90)91)64(125)102-45(24-58(121)122)68(129)101-43(20-39(81(142)143)82(144)145)66(127)110-52(31-149)73(134)111-51(30-148)72(133)107-48(27-116)70(131)106-46(22-56(86)119)79(140)114-17-11-14-53(114)74(135)98-36(7)63(124)109-50(29-147)71(132)99-41(13-10-16-96-84(92)93)65(126)112-60(33(2)3)77(138)104-44(21-55(85)118)67(128)105-47(23-57(87)120)80(141)115-26-38(117)19-54(115)75(136)103-42(18-37-25-94-32-97-37)69(130)113-61(34(4)5)78(139)108-49(28-146)62(89)123/h25,32-36,38-54,59-61,116-117,146-149H,8-24,26-31,88H2,1-7H3,(H2,85,118)(H2,86,119)(H2,87,120)(H2,89,123)(H,94,97)(H,98,135)(H,99,132)(H,100,137)(H,101,129)(H,102,125)(H,103,136)(H,104,138)(H,105,128)(H,106,131)(H,107,133)(H,108,139)(H,109,124)(H,110,127)(H,111,134)(H,112,126)(H,113,130)(H,121,122)(H,142,143)(H,144,145)(H4,90,91,95)(H4,92,93,96)/t35-,36-,38?,40-,41-,42-,43?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54?,59-,60-,61-/m0/s1
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n/an/a 48n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of rat Nicotinic acetylcholine receptor alpha7 (nAChR) in Xenopus Oocytes


J Med Chem 47: 1234-41 (2004)


Article DOI: 10.1021/jm031010o
BindingDB Entry DOI: 10.7270/Q2RN378M
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin B1


(Rattus norvegicus)
BDBM50140090
PNG
(CHEMBL217150 | RDPCCSNPVCTVHNPQIC*)
Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
Show InChI InChI=1S/C65H99N19O22S4/c1-29(2)18-37(76-57(98)39(24-85)78-60(101)43(28-110)80-59(100)41(26-108)72-49(89)23-66)63(104)84-17-7-10-46(84)65(106)83-16-6-9-45(83)62(103)81-42(27-109)58(99)71-30(3)52(93)70-31(4)53(94)73-35(20-47(67)87)55(96)77-38(21-48(68)88)64(105)82-15-5-8-44(82)61(102)75-36(22-50(90)91)56(97)74-34(19-32-11-13-33(86)14-12-32)54(95)79-40(25-107)51(69)92/h11-14,29-31,34-46,85-86,107-110H,5-10,15-28,66H2,1-4H3,(H2,67,87)(H2,68,88)(H2,69,92)(H,70,93)(H,71,99)(H,72,89)(H,73,94)(H,74,97)(H,75,102)(H,76,98)(H,77,96)(H,78,101)(H,79,95)(H,80,100)(H,81,103)(H,90,91)/t30-,31-,34-,35-,36-,37+,38-,39+,40-,41+,42-,43+,44+,45-,46-/m0/s1
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n/an/a 12.6n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of rat Nicotinic acetylcholine receptor alpha7 (nAChR) in Xenopus Oocytes


J Med Chem 47: 1234-41 (2004)


Article DOI: 10.1021/jm031010o
BindingDB Entry DOI: 10.7270/Q2RN378M
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin B1


(Rattus norvegicus)
BDBM50409922
PNG
(CHEMBL2092998)
Show SMILES C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(OS(O)(=O)=O)cc1)C(=O)N[C@@H](CS)C(N)=O
Show InChI InChI=1S/C65H97N23O27S5/c1-27(75-61(107)42(24-118)86-54(100)29(3)76-64(110)44-5-4-12-88(44)65(111)38(14-31-19-71-26-73-31)83-60(106)39(21-89)84-63(109)43(25-119)87-62(108)41(23-117)77-49(94)20-72-48(93)18-66)52(98)74-28(2)53(99)79-35(15-46(68)91)58(104)81-36(16-47(69)92)57(103)78-33(10-11-45(67)90)55(101)82-37(17-50(95)96)59(105)80-34(56(102)85-40(22-116)51(70)97)13-30-6-8-32(9-7-30)115-120(112,113)114/h6-9,19,26-29,33-44,89,116-119H,4-5,10-18,20-25,66H2,1-3H3,(H2,67,90)(H2,68,91)(H2,69,92)(H2,70,97)(H,71,73)(H,72,93)(H,74,98)(H,75,107)(H,76,110)(H,77,94)(H,78,103)(H,79,99)(H,80,105)(H,81,104)(H,82,101)(H,83,106)(H,84,109)(H,85,102)(H,86,100)(H,87,108)(H,95,96)(H,112,113,114)/t27-,28-,29-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+/m0/s1
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n/an/a 836n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of rat Nicotinic acetylcholine receptor alpha7 (nAChR) in Xenopus Oocytes


J Med Chem 47: 1234-41 (2004)


Article DOI: 10.1021/jm031010o
BindingDB Entry DOI: 10.7270/Q2RN378M
More data for this
Ligand-Target Pair