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Compile Data Set for Download or QSAR

Found 68 hits with Last Name = 'acharya' and Initial = 'kr'   
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
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307918
PNG
(2-(5-((1H-1,2,4-triazol-1-yl)methyl)-3'-chloro-4'-...)
Show SMILES CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)-c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C19H17ClN4O/c1-19(2,10-21)16-6-13(9-24-12-22-11-23-24)5-15(7-16)14-3-4-18(25)17(20)8-14/h3-8,11-12,25H,9H2,1-2H3
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PubMed
n/an/a 0.100n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307901
PNG
(5-((1H-1,2,4-triazol-1-yl)methyl)-3'-chloro-4'-hyd...)
Show SMILES Oc1ccc(cc1Cl)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C16H11ClN4O/c17-15-6-12(3-4-16(15)22)14-5-11(1-2-13(14)7-18)8-21-10-19-9-20-21/h1-6,9-10,22H,8H2
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n/an/a 0.150n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307900
PNG
(5-((1H-1,2,4-triazol-1-yl)methyl)-4'-hydroxybiphen...)
Show SMILES Oc1ccc(cc1)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C16H12N4O/c17-8-14-2-1-12(9-20-11-18-10-19-20)7-16(14)13-3-5-15(21)6-4-13/h1-7,10-11,21H,9H2
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n/an/a 0.200n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307899
PNG
(5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-2-carbon...)
Show SMILES N#Cc1ccc(Cn2cncn2)cc1-c1ccccc1
Show InChI InChI=1S/C16H12N4/c17-9-15-7-6-13(10-20-12-18-11-19-20)8-16(15)14-4-2-1-3-5-14/h1-8,11-12H,10H2
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n/an/a 0.200n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307919
PNG
(5-((1H-1,2,4-triazol-1-yl)methyl)-3'-chlorobipheny...)
Show SMILES Clc1cccc(c1)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C16H11ClN4/c17-15-3-1-2-13(7-15)16-6-12(4-5-14(16)8-18)9-21-11-19-10-20-21/h1-7,10-11H,9H2
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n/an/a 0.220n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307902
PNG
(5-((1H-1,2,4-triazol-1-yl)methyl)-4'-chloro-3'-hyd...)
Show SMILES Oc1cc(ccc1Cl)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C16H11ClN4O/c17-15-4-3-12(6-16(15)22)14-5-11(1-2-13(14)7-18)8-21-10-19-9-20-21/h1-6,9-10,22H,8H2
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n/an/a 0.220n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307881
PNG
(3'-((1H-1,2,4-triazol-1-yl)methyl)-3-chloro-5'-(2-...)
Show SMILES CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)-c1ccc(OS(N)(=O)=O)c(Cl)c1
Show InChI InChI=1S/C19H18ClN5O3S/c1-19(2,10-21)16-6-13(9-25-12-23-11-24-25)5-15(7-16)14-3-4-18(17(20)8-14)28-29(22,26)27/h3-8,11-12H,9H2,1-2H3,(H2,22,26,27)
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n/an/a 0.300n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307882
PNG
(5'-((1H-1,2,4-triazol-1-yl)methyl)-4-chloro-2'-cya...)
Show SMILES NS(=O)(=O)Oc1cc(ccc1Cl)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C16H12ClN5O3S/c17-15-4-3-12(6-16(15)25-26(19,23)24)14-5-11(1-2-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)
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n/an/a 0.350n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307883
PNG
(5'-((1H-1,2,4-triazol-1-yl)methyl)-2'-cyanobipheny...)
Show SMILES CN(C)S(=O)(=O)Oc1ccc(cc1)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C18H17N5O3S/c1-22(2)27(24,25)26-17-7-5-15(6-8-17)18-9-14(3-4-16(18)10-19)11-23-13-20-12-21-23/h3-9,12-13H,11H2,1-2H3
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n/an/a 0.5n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307884
PNG
(3-CHLORO-2'-CYANO-5'-(1H-1,2,4-TRIAZOL-1-YLMETHYL)...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Cl)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)25-26(19,23)24)14-5-11(1-2-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)
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n/an/a 0.5n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307916
PNG
(2-(5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-3-yl)...)
Show SMILES CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)-c1ccccc1
Show InChI InChI=1S/C19H18N4/c1-19(2,12-20)18-9-15(11-23-14-21-13-22-23)8-17(10-18)16-6-4-3-5-7-16/h3-10,13-14H,11H2,1-2H3
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n/an/a 0.5n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307915
PNG
(6-((1H-1,2,4-triazol-1-yl)methyl)-3'-chloro-4'-hyd...)
Show SMILES Oc1ccc(cc1Cl)-c1cc(ccc1Cn1cncn1)C#N
Show InChI InChI=1S/C16H11ClN4O/c17-15-6-12(3-4-16(15)22)14-5-11(7-18)1-2-13(14)8-21-10-19-9-20-21/h1-6,9-10,22H,8H2
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n/an/a 0.800n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM13061
PNG
(4,4 -(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitr...)
Show SMILES N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
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PubMed
n/an/a 0.890n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM10015
PNG
(2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1...)
Show SMILES CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N
Show InChI InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
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n/an/a 1.5n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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n/an/a 1.5n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307914
PNG
(6-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-3-carbon...)
Show SMILES N#Cc1ccc(Cn2cncn2)c(c1)-c1ccccc1
Show InChI InChI=1S/C16H12N4/c17-9-13-6-7-15(10-20-12-18-11-19-20)16(8-13)14-4-2-1-3-5-14/h1-8,11-12H,10H2
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n/an/a 1.70n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307885
PNG
(2'-((1H-1,2,4-triazol-1-yl)methyl)-3-chloro-5'-cya...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Cl)-c1cc(ccc1Cn1cncn1)C#N
Show InChI InChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)25-26(19,23)24)14-5-11(7-18)1-2-13(14)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)
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n/an/a 1.90n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307886
PNG
(5'-((1H-1,2,4-triazol-1-yl)methyl)-2'-cyanobipheny...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C16H13N5O3S/c17-8-14-2-1-12(9-21-11-19-10-20-21)7-16(14)13-3-5-15(6-4-13)24-25(18,22)23/h1-7,10-11H,9H2,(H2,18,22,23)
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n/an/a 2n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307887
PNG
(5'-((1H-1,2,4-triazol-1-yl)methyl)-3-chloro-2'-cya...)
Show SMILES CN(C)S(=O)(=O)Oc1ccc(cc1Cl)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C18H16ClN5O3S/c1-23(2)28(25,26)27-18-6-5-14(8-17(18)19)16-7-13(3-4-15(16)9-20)10-24-12-21-11-22-24/h3-8,11-12H,10H2,1-2H3
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n/an/a 2.40n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307911
PNG
(4-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-2-carbon...)
Show SMILES N#Cc1cc(Cn2cncn2)ccc1-c1ccccc1
Show InChI InChI=1S/C16H12N4/c17-9-15-8-13(10-20-12-18-11-19-20)6-7-16(15)14-4-2-1-3-5-14/h1-8,11-12H,10H2
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n/an/a 4.60n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50307884
PNG
(3-CHLORO-2'-CYANO-5'-(1H-1,2,4-TRIAZOL-1-YLMETHYL)...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Cl)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)25-26(19,23)24)14-5-11(1-2-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)
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n/an/a 5.5n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307917
PNG
(2-(5-((1H-1,2,4-triazol-1-yl)methyl)-4'-hydroxybip...)
Show SMILES CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)-c1ccc(O)cc1
Show InChI InChI=1S/C19H18N4O/c1-19(2,11-20)17-8-14(10-23-13-21-12-22-23)7-16(9-17)15-3-5-18(24)6-4-15/h3-9,12-13,24H,10H2,1-2H3
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n/an/a 6n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307903
PNG
(3-((1H-1,2,4-triazol-1-yl)methyl)-3'-hydroxybiphen...)
Show SMILES Oc1cccc(c1)-c1ccc(C#N)c(Cn2cncn2)c1
Show InChI InChI=1S/C16H12N4O/c17-8-14-5-4-13(12-2-1-3-16(21)7-12)6-15(14)9-20-11-18-10-19-20/h1-7,10-11,21H,9H2
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n/an/a 14.4n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50307888
PNG
(2',4'-dicyanobiphenyl-4-yl sulfamate | CHEMBL59232...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)-c1ccc(cc1C#N)C#N
Show InChI InChI=1S/C14H9N3O3S/c15-8-10-1-6-14(12(7-10)9-16)11-2-4-13(5-3-11)20-21(17,18)19/h1-7H,(H2,17,18,19)
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n/an/a 16.3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307889
PNG
(3'-((1H-1,2,4-triazol-1-yl)methyl)-5'-(2-cyanoprop...)
Show SMILES CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)-c1ccc(OS(N)(=O)=O)cc1
Show InChI InChI=1S/C19H19N5O3S/c1-19(2,11-20)17-8-14(10-24-13-22-12-23-24)7-16(9-17)15-3-5-18(6-4-15)27-28(21,25)26/h3-9,12-13H,10H2,1-2H3,(H2,21,25,26)
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n/an/a 17.5n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307906
PNG
(5-((1H-1,2,4-triazol-1-yl)methyl)-4'-fluorobipheny...)
Show SMILES Fc1ccc(cc1)-c1cc(Cn2cncn2)cc(c1)C#N
Show InChI InChI=1S/C16H11FN4/c17-16-3-1-14(2-4-16)15-6-12(8-18)5-13(7-15)9-21-11-19-10-20-21/h1-7,10-11H,9H2
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n/an/a 19n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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PubMed
n/an/a 22n/an/an/an/a7.820



University of Bath



Assay Description
The in vitro inhibition of carbonic anhydrase was assessed by a colorimetric assay. Carbonic anhydrase-catalysed hydrolysis of p-nitrophenyl acetate ...


Biochemistry 44: 6858-66 (2005)


Article DOI: 10.1021/bi047692e
BindingDB Entry DOI: 10.7270/Q2125QVD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM13062
PNG
((4-{[4-(sulfamoyloxy)phenyl](1H-1,2,4-triazol-1-yl...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)C(c1ccc(OS(N)(=O)=O)cc1)n1cncn1
Show InChI InChI=1S/C15H15N5O6S2/c16-27(21,22)25-13-5-1-11(2-6-13)15(20-10-18-9-19-20)12-3-7-14(8-4-12)26-28(17,23)24/h1-10,15H,(H2,16,21,22)(H2,17,23,24)
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n/an/a 22n/an/an/an/a7.820



University of Bath



Assay Description
The in vitro inhibition of carbonic anhydrase was assessed by a colorimetric assay. Carbonic anhydrase-catalysed hydrolysis of p-nitrophenyl acetate ...


Biochemistry 44: 6858-66 (2005)


Article DOI: 10.1021/bi047692e
BindingDB Entry DOI: 10.7270/Q2125QVD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11637
PNG
((15S)-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{...)
Show SMILES C[C@]12CCC3C(CCc4cc(OS(N)(=O)=O)ccc34)C1CCC2=O
Show InChI InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14?,15?,16?,18-/m0/s1
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n/an/a 23n/an/an/an/a7.820



University of Bath



Assay Description
The in vitro inhibition of carbonic anhydrase was assessed by a colorimetric assay. Carbonic anhydrase-catalysed hydrolysis of p-nitrophenyl acetate ...


Biochemistry 44: 6858-66 (2005)


Article DOI: 10.1021/bi047692e
BindingDB Entry DOI: 10.7270/Q2125QVD
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307909
PNG
(5-((1H-1,2,4-triazol-1-yl)methyl)-3'-chloro-4'-hyd...)
Show SMILES Oc1ccc(cc1Cl)-c1cc(Cn2cncn2)cc(c1)C#N
Show InChI InChI=1S/C16H11ClN4O/c17-15-6-13(1-2-16(15)22)14-4-11(7-18)3-12(5-14)8-21-10-19-9-20-21/h1-6,9-10,22H,8H2
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n/an/a 24n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM10017
PNG
((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1
Show InChI InChI=1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)
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n/an/a 27n/an/an/an/a7.820



University of Bath



Assay Description
The in vitro inhibition of carbonic anhydrase was assessed by a colorimetric assay. Carbonic anhydrase-catalysed hydrolysis of p-nitrophenyl acetate ...


Biochemistry 44: 6858-66 (2005)


Article DOI: 10.1021/bi047692e
BindingDB Entry DOI: 10.7270/Q2125QVD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Steryl-sulfatase


(Homo sapiens (human))
BDBM50307890
PNG
(4'-((1H-1,2,4-triazol-1-yl)methyl)-2'-cyanobipheny...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)-c1ccc(Cn2cncn2)cc1C#N
Show InChI InChI=1S/C16H13N5O3S/c17-8-14-7-12(9-21-11-19-10-20-21)1-6-16(14)13-2-4-15(5-3-13)24-25(18,22)23/h1-7,10-11H,9H2,(H2,18,22,23)
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n/an/a 28.6n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50307891
PNG
(4'-((1H-1,2,4-triazol-1-yl)methyl)-3-chloro-2'-cya...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Cl)-c1ccc(Cn2cncn2)cc1C#N
Show InChI InChI=1S/C16H12ClN5O3S/c17-15-6-12(2-4-16(15)25-26(19,23)24)14-3-1-11(5-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)
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n/an/a 29n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307905
PNG
(5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-3-carbon...)
Show SMILES N#Cc1cc(Cn2cncn2)cc(c1)-c1ccccc1
Show InChI InChI=1S/C16H12N4/c17-9-13-6-14(10-20-12-18-11-19-20)8-16(7-13)15-4-2-1-3-5-15/h1-8,11-12H,10H2
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n/an/a 29.3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50307892
PNG
(3'-((1H-1,2,4-triazol-1-yl)methyl)-3-chloro-4'-cya...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Cl)-c1ccc(C#N)c(Cn2cncn2)c1
Show InChI InChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)25-26(19,23)24)11-1-2-13(7-18)14(5-11)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)
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n/an/a 32.6n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50307886
PNG
(5'-((1H-1,2,4-triazol-1-yl)methyl)-2'-cyanobipheny...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C16H13N5O3S/c17-8-14-2-1-12(9-21-11-19-10-20-21)7-16(14)13-3-5-15(6-4-13)24-25(18,22)23/h1-7,10-11H,9H2,(H2,18,22,23)
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n/an/a 35n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307907
PNG
(5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-3,4'-dic...)
Show SMILES N#Cc1ccc(cc1)-c1cc(Cn2cncn2)cc(c1)C#N
Show InChI InChI=1S/C17H11N5/c18-8-13-1-3-16(4-2-13)17-6-14(9-19)5-15(7-17)10-22-12-20-11-21-22/h1-7,11-12H,10H2
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n/an/a 52n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50134329
PNG
(CHEMBL122708 | Sulfamic acid (11R,12S,15S,16S)-13-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1
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n/an/a 56n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by colorimetric assay


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307893
PNG
(3'-((1H-1,2,4-triazol-1-yl)methyl)-3-chlorobipheny...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Cl)-c1cccc(Cn2cncn2)c1
Show InChI InChI=1S/C15H13ClN4O3S/c16-14-7-13(4-5-15(14)23-24(17,21)22)12-3-1-2-11(6-12)8-20-10-18-9-19-20/h1-7,9-10H,8H2,(H2,17,21,22)
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n/an/a 70n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307904
PNG
(3-((1H-1,2,4-triazol-1-yl)methyl)-3'-chloro-4'-hyd...)
Show SMILES Oc1ccc(cc1Cl)-c1ccc(C#N)c(Cn2cncn2)c1
Show InChI InChI=1S/C16H11ClN4O/c17-15-6-12(3-4-16(15)22)11-1-2-13(7-18)14(5-11)8-21-10-19-9-20-21/h1-6,9-10,22H,8H2
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n/an/a 74n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307894
PNG
(3'-((1H-1,2,4-triazol-1-yl)methyl)-3-chloro-5'-cya...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Cl)-c1cc(Cn2cncn2)cc(c1)C#N
Show InChI InChI=1S/C16H12ClN5O3S/c17-15-6-13(1-2-16(15)25-26(19,23)24)14-4-11(7-18)3-12(5-14)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)
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n/an/a 80n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50307884
PNG
(3-CHLORO-2'-CYANO-5'-(1H-1,2,4-TRIAZOL-1-YLMETHYL)...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Cl)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)25-26(19,23)24)14-5-11(1-2-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)
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n/an/a 86n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by colorimetric assay


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307908
PNG
(5-((1H-1,2,4-triazol-1-yl)methyl)-4'-hydroxybiphen...)
Show SMILES Oc1ccc(cc1)-c1cc(Cn2cncn2)cc(c1)C#N
Show InChI InChI=1S/C16H12N4O/c17-8-12-5-13(9-20-11-18-10-19-20)7-15(6-12)14-1-3-16(21)4-2-14/h1-7,10-11,21H,9H2
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n/an/a 112n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM10020
PNG
((2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1Br
Show InChI InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
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n/an/a 137n/an/an/an/a7.820



University of Bath



Assay Description
The in vitro inhibition of carbonic anhydrase was assessed by a colorimetric assay. Carbonic anhydrase-catalysed hydrolysis of p-nitrophenyl acetate ...


Biochemistry 44: 6858-66 (2005)


Article DOI: 10.1021/bi047692e
BindingDB Entry DOI: 10.7270/Q2125QVD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Steryl-sulfatase


(Homo sapiens (human))
BDBM50307895
PNG
(3'-((1H-1,2,4-triazol-1-yl)methyl)-4'-cyanobipheny...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)-c1ccc(C#N)c(Cn2cncn2)c1
Show InChI InChI=1S/C16H13N5O3S/c17-8-14-2-1-13(7-15(14)9-21-11-19-10-20-21)12-3-5-16(6-4-12)24-25(18,22)23/h1-7,10-11H,9H2,(H2,18,22,23)
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n/an/a 140n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307892
PNG
(3'-((1H-1,2,4-triazol-1-yl)methyl)-3-chloro-4'-cya...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Cl)-c1ccc(C#N)c(Cn2cncn2)c1
Show InChI InChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)25-26(19,23)24)11-1-2-13(7-18)14(5-11)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)
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n/an/a 146n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50307893
PNG
(3'-((1H-1,2,4-triazol-1-yl)methyl)-3-chlorobipheny...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Cl)-c1cccc(Cn2cncn2)c1
Show InChI InChI=1S/C15H13ClN4O3S/c16-14-7-13(4-5-15(14)23-24(17,21)22)12-3-1-2-11(6-12)8-20-10-18-9-19-20/h1-7,9-10H,8H2,(H2,17,21,22)
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n/an/a 160n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307895
PNG
(3'-((1H-1,2,4-triazol-1-yl)methyl)-4'-cyanobipheny...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)-c1ccc(C#N)c(Cn2cncn2)c1
Show InChI InChI=1S/C16H13N5O3S/c17-8-14-2-1-13(7-15(14)9-21-11-19-10-20-21)12-3-5-16(6-4-12)24-25(18,22)23/h1-7,10-11H,9H2,(H2,18,22,23)
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n/an/a 176n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307910
PNG
(1-(biphenyl-3-ylmethyl)-1H-1,2,4-triazole | CHEMBL...)
Show SMILES C(c1cccc(c1)-c1ccccc1)n1cncn1
Show InChI InChI=1S/C15H13N3/c1-2-6-14(7-3-1)15-8-4-5-13(9-15)10-18-12-16-11-17-18/h1-9,11-12H,10H2
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n/an/a 210n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50307896
PNG
(3'-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-4-yl su...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)-c1cccc(Cn2cncn2)c1
Show InChI InChI=1S/C15H14N4O3S/c16-23(20,21)22-15-6-4-13(5-7-15)14-3-1-2-12(8-14)9-19-11-17-10-18-19/h1-8,10-11H,9H2,(H2,16,20,21)
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n/an/a 275n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of aromatse in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
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