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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with Target = 'S-100 protein beta chain' AND taxid = 9606   
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
S-100 protein beta chain


(Homo sapiens)
BDBM50429682
PNG
(CHEMBL2335383)
Show SMILES COc1cc2n(C)c(=O)n(C)c2cc1N
Show InChI InChI=1S/C10H13N3O2/c1-12-7-4-6(11)9(15-3)5-8(7)13(2)10(12)14/h4-5H,11H2,1-3H3
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3.60E+3n/an/an/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human S100B/human TAMRA-p53(367-388) interaction by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
S-100 protein beta chain


(Homo sapiens)
BDBM50429681
PNG
(CHEMBL2094307 | DNDI1416906)
Show SMILES CCN(CC)c1ccc(N)c(C)c1
Show InChI InChI=1S/C11H18N2/c1-4-13(5-2)10-6-7-11(12)9(3)8-10/h6-8H,4-5,12H2,1-3H3
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5.00E+3n/an/an/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human S100B/human TAMRA-p53(367-388) interaction by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
S-100 protein beta chain


(Homo sapiens)
BDBM50429679
PNG
(CHEMBL2335386)
Show SMILES Oc1ccc(cc1)\N=C\C=N\c1ccc(O)cc1
Show InChI InChI=1S/C14H12N2O2/c17-13-5-1-11(2-6-13)15-9-10-16-12-3-7-14(18)8-4-12/h1-10,17-18H/b15-9+,16-10+
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1.75E+4n/an/an/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human S100B/human TAMRA-p53(367-388) interaction by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
S-100 protein beta chain


(Homo sapiens)
BDBM50429680
PNG
(CHEMBL2335384)
Show SMILES Nc1cc(ccc1N1CCCCC1)N1CCCCC1
Show InChI InChI=1S/C16H25N3/c17-15-13-14(18-9-3-1-4-10-18)7-8-16(15)19-11-5-2-6-12-19/h7-8,13H,1-6,9-12,17H2
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2.51E+4n/an/an/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human S100B/human TAMRA-p53(367-388) interaction by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
S-100 protein beta chain


(Homo sapiens)
BDBM34166
PNG
((2,4-dipiperidinophenyl)amine | 2,4-Di-piperidin-1...)
Show SMILES Nc1ccc(cc1N1CCCCC1)N1CCCCC1
Show InChI InChI=1S/C16H25N3/c17-15-8-7-14(18-9-3-1-4-10-18)13-16(15)19-11-5-2-6-12-19/h7-8,13H,1-6,9-12,17H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human S100B/human TAMRA-p53(367-388) interaction by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
S-100 protein beta chain


(Homo sapiens)
BDBM50429682
PNG
(CHEMBL2335383)
Show SMILES COc1cc2n(C)c(=O)n(C)c2cc1N
Show InChI InChI=1S/C10H13N3O2/c1-12-7-4-6(11)9(15-3)5-8(7)13(2)10(12)14/h4-5H,11H2,1-3H3
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n/an/a 6.80E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human S100B/human TAMRA-p53(367-388) interaction by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
S-100 protein beta chain


(Homo sapiens)
BDBM50429681
PNG
(CHEMBL2094307 | DNDI1416906)
Show SMILES CCN(CC)c1ccc(N)c(C)c1
Show InChI InChI=1S/C11H18N2/c1-4-13(5-2)10-6-7-11(12)9(3)8-10/h6-8H,4-5,12H2,1-3H3
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n/an/a 8.40E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human S100B/human TAMRA-p53(367-388) interaction by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
S-100 protein beta chain


(Homo sapiens)
BDBM50429679
PNG
(CHEMBL2335386)
Show SMILES Oc1ccc(cc1)\N=C\C=N\c1ccc(O)cc1
Show InChI InChI=1S/C14H12N2O2/c17-13-5-1-11(2-6-13)15-9-10-16-12-3-7-14(18)8-4-12/h1-10,17-18H/b15-9+,16-10+
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n/an/a 2.28E+4n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human S100B/human TAMRA-p53(367-388) interaction by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
S-100 protein beta chain


(Homo sapiens)
BDBM50429680
PNG
(CHEMBL2335384)
Show SMILES Nc1cc(ccc1N1CCCCC1)N1CCCCC1
Show InChI InChI=1S/C16H25N3/c17-15-13-14(18-9-3-1-4-10-18)7-8-16(15)19-11-5-2-6-12-19/h7-8,13H,1-6,9-12,17H2
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n/an/a 3.15E+4n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human S100B/human TAMRA-p53(367-388) interaction by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
S-100 protein beta chain


(Homo sapiens)
BDBM50429684
PNG
(4-(4-Methoxybenzylideneamino)Phenol | CHEMBL67238)
Show SMILES COc1ccc(\C=N\c2ccc(O)cc2)cc1
Show InChI InChI=1S/C14H13NO2/c1-17-14-8-2-11(3-9-14)10-15-12-4-6-13(16)7-5-12/h2-10,16H,1H3/b15-10+
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n/an/a 3.63E+4n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human S100B/human TAMRA-p53(367-388) interaction by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
S-100 protein beta chain


(Homo sapiens)
BDBM50429683
PNG
(4-((4-(Phenylamino)Phenylimino)Methyl)Phenol | CHE...)
Show SMILES Oc1ccc(\C=N\c2ccc(Nc3ccccc3)cc2)cc1
Show InChI InChI=1S/C19H16N2O/c22-19-12-6-15(7-13-19)14-20-16-8-10-18(11-9-16)21-17-4-2-1-3-5-17/h1-14,21-22H/b20-14+
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n/an/a 4.21E+4n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human S100B/human TAMRA-p53(367-388) interaction by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
S-100 protein beta chain


(Homo sapiens)
BDBM45440
PNG
(4-[5-(4-amidinophenoxy)pentoxy]benzamidine;2-hydro...)
Show SMILES NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1
Show InChI InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human S100B/human TAMRA-p53(367-388) interaction by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
S-100 protein beta chain


(Homo sapiens)
BDBM50154224
PNG
(CHEMBL434915 | N-[4-(1,5-Dimethyl-3-oxo-2-phenyl-2...)
Show SMILES Cc1c(NS(=O)(=O)c2ccc(NC(=O)CCC(O)=O)cc2)c(=O)n(-c2ccccc2)n1C
Show InChI InChI=1S/C21H22N4O6S/c1-14-20(21(29)25(24(14)2)16-6-4-3-5-7-16)23-32(30,31)17-10-8-15(9-11-17)22-18(26)12-13-19(27)28/h3-11,23H,12-13H2,1-2H3,(H,22,26)(H,27,28)
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n/an/an/a 4.50E+3n/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding to holo-S100B protein


Citation and Details
More data for this
Ligand-Target Pair
S-100 protein beta chain


(Homo sapiens)
BDBM50154226
PNG
(5-{[1,3-Dioxo-2-(2,4,6-trimethyl-phenyl)-2,3-dihyd...)
Show SMILES Cc1cc(C)c(N2C(=O)c3ccc(cc3C2=O)C(=O)Nc2cc(cc(c2)C(O)=O)C(O)=O)c(C)c1
Show InChI InChI=1S/C26H20N2O7/c1-12-6-13(2)21(14(3)7-12)28-23(30)19-5-4-15(11-20(19)24(28)31)22(29)27-18-9-16(25(32)33)8-17(10-18)26(34)35/h4-11H,1-3H3,(H,27,29)(H,32,33)(H,34,35)
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n/an/an/a 1.20E+5n/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding to holo-S100B protein


Citation and Details
More data for this
Ligand-Target Pair
S-100 protein beta chain


(Homo sapiens)
BDBM50154223
PNG
(CHEMBL185802 | N-(2,3-dichlorophenyl)imidodicarbon...)
Show SMILES NC(=N)N=C(N)Nc1cccc(Cl)c1Cl
Show InChI InChI=1S/C8H9Cl2N5/c9-4-2-1-3-5(6(4)10)14-8(13)15-7(11)12/h1-3H,(H6,11,12,13,14,15)
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n/an/an/a 2.00E+3n/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding to holo-S100B protein


Citation and Details
More data for this
Ligand-Target Pair
S-100 protein beta chain


(Homo sapiens)
BDBM50154221
PNG
(5-((2E)-2-{[5-(3-carboxy-4-chlorophenyl)-2-furyl]m...)
Show SMILES OC(=O)c1cc(ccc1Cl)N=NCc1ccc(o1)-c1ccc(Cl)c(c1)C(O)=O
Show InChI InChI=1S/C19H12Cl2N2O5/c20-15-4-1-10(7-13(15)18(24)25)17-6-3-12(28-17)9-22-23-11-2-5-16(21)14(8-11)19(26)27/h1-8H,9H2,(H,24,25)(H,26,27)
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n/an/an/a 1.83E+4n/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding to holo-S100B protein


Citation and Details
More data for this
Ligand-Target Pair
S-100 protein beta chain


(Homo sapiens)
BDBM50154225
PNG
(2-(3-tert-Butylcarbamoyl-phenyl)-1,3-dioxo-2,3-dih...)
Show SMILES CC(C)(C)NC(=O)c1cccc(c1)N1C(=O)c2ccc(cc2C1=O)C(O)=O
Show InChI InChI=1S/C20H18N2O5/c1-20(2,3)21-16(23)11-5-4-6-13(9-11)22-17(24)14-8-7-12(19(26)27)10-15(14)18(22)25/h4-10H,1-3H3,(H,21,23)(H,26,27)
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n/an/an/a 8.10E+3n/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding to holo-S100B protein


Citation and Details
More data for this
Ligand-Target Pair
S-100 protein beta chain


(Homo sapiens)
BDBM45440
PNG
(4-[5-(4-amidinophenoxy)pentoxy]benzamidine;2-hydro...)
Show SMILES NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1
Show InChI InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
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n/an/an/a 1.00E+3n/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding to holo-S100B protein


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
S-100 protein beta chain


(Homo sapiens)
BDBM50154222
PNG
(1-[amino(iminiumyl)methyl]-3-(2-benzoyl-4-chloroph...)
Show SMILES NC(=N)N=C(N)Nc1ccc(Cl)cc1C(=O)c1ccccc1
Show InChI InChI=1S/C15H14ClN5O/c16-10-6-7-12(20-15(19)21-14(17)18)11(8-10)13(22)9-4-2-1-3-5-9/h1-8H,(H6,17,18,19,20,21)
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n/an/an/a 4.50E+3n/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding to holo-S100B protein


Citation and Details
More data for this
Ligand-Target Pair