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Compile Data Set for Download or QSAR

Found 231 hits with Last Name = 'bennett' and Initial = 's'   
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
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24828
PNG
(Brassinin derivative, 16 | N-[2-(1H-indol-3-yl)eth...)
Show SMILES S=C(NCCc1c[nH]c2ccccc12)SCc1ccc2ccccc2c1
Show InChI InChI=1S/C22H20N2S2/c25-22(23-12-11-19-14-24-21-8-4-3-7-20(19)21)26-15-16-9-10-17-5-1-2-6-18(17)13-16/h1-10,13-14,24H,11-12,15H2,(H,23,25)
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1.16E+4 -29.3n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24825
PNG
((benzylsulfanyl)-N-(1H-indol-3-ylmethyl)carbothioa...)
Show SMILES S=C(NCc1c[nH]c2ccccc12)SCc1ccccc1
Show InChI InChI=1S/C17H16N2S2/c20-17(21-12-13-6-2-1-3-7-13)19-11-14-10-18-16-9-5-4-8-15(14)16/h1-10,18H,11-12H2,(H,19,20)
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1.32E+4 -29.0n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24827
PNG
((benzylsulfanyl)-N-[2-(1H-indol-3-yl)ethyl]carboth...)
Show SMILES S=C(NCCc1c[nH]c2ccccc12)SCc1ccccc1
Show InChI InChI=1S/C18H18N2S2/c21-18(22-13-14-6-2-1-3-7-14)19-11-10-15-12-20-17-9-5-4-8-16(15)17/h1-9,12,20H,10-11,13H2,(H,19,21)
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1.72E+4 -28.3n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24830
PNG
(Brassinin derivative, 18 | N-[2-(1H-indol-3-yl)eth...)
Show SMILES S=C(NCCc1c[nH]c2ccccc12)SCc1ccncc1
Show InChI InChI=1S/C17H17N3S2/c21-17(22-12-13-5-8-18-9-6-13)19-10-7-14-11-20-16-4-2-1-3-15(14)16/h1-6,8-9,11,20H,7,10,12H2,(H,19,21)
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2.05E+4 -27.8n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24829
PNG
(Brassinin derivative, 17 | N-[2-(1H-indol-3-yl)eth...)
Show SMILES S=C(NCCc1c[nH]c2ccccc12)SCc1cccnc1
Show InChI InChI=1S/C17H17N3S2/c21-17(22-12-13-4-3-8-18-10-13)19-9-7-14-11-20-16-6-2-1-5-15(14)16/h1-6,8,10-11,20H,7,9,12H2,(H,19,21)
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2.84E+4 -27.0n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24816
PNG
(Brassinin derivative, 4 | N-[3-(1H-indol-3-yl)prop...)
Show SMILES CSC(=S)NCCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C13H16N2S2/c1-17-13(16)14-8-4-5-10-9-15-12-7-3-2-6-11(10)12/h2-3,6-7,9,15H,4-5,8H2,1H3,(H,14,16)
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3.40E+4 -26.5n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24824
PNG
(Brassinin derivative, 12 | N-(1H-indol-3-ylmethyl)...)
Show SMILES C=CCSC(=S)NCc1c[nH]c2ccccc12
Show InChI InChI=1S/C13H14N2S2/c1-2-7-17-13(16)15-9-10-8-14-12-6-4-3-5-11(10)12/h2-6,8,14H,1,7,9H2,(H,15,16)
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3.70E+4 -26.3n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24815
PNG
(Brassinin derivative, 3 | N-[2-(1-benzothiophen-3-...)
Show SMILES CSC(=S)NCCc1csc2ccccc12
Show InChI InChI=1S/C12H13NS3/c1-15-12(14)13-7-6-9-8-16-11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,13,14)
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4.10E+4 -26.1n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24817
PNG
(Brassinin derivative, 5 | N-(2,3-dihydro-1H-inden-...)
Show SMILES CSC(=S)NC1Cc2ccccc2C1
Show InChI InChI=1S/C11H13NS2/c1-14-11(13)12-10-6-8-4-2-3-5-9(8)7-10/h2-5,10H,6-7H2,1H3,(H,12,13)
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4.21E+4 -26.0n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24819
PNG
((methylsulfanyl)-N-(naphthalen-2-ylmethyl)carbothi...)
Show SMILES CSC(=S)NCc1ccc2ccccc2c1
Show InChI InChI=1S/C13H13NS2/c1-16-13(15)14-9-10-6-7-11-4-2-3-5-12(11)8-10/h2-8H,9H2,1H3,(H,14,15)
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4.76E+4 -25.7n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24821
PNG
((methylsulfanyl)-N-(2-phenylethyl)carbothioamide |...)
Show SMILES CSC(=S)NCCc1ccccc1
Show InChI InChI=1S/C10H13NS2/c1-13-10(12)11-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,11,12)
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6.24E+4 -25.0n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24820
PNG
(Brassinin derivative, 8 | N-benzyl(methylsulfanyl)...)
Show SMILES CSC(=S)NCc1ccccc1
Show InChI InChI=1S/C9H11NS2/c1-12-9(11)10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11)
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7.24E+4 -24.6n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24814
PNG
(Brassinin derivative, 2 | N-[2-(1H-indol-3-yl)ethy...)
Show SMILES CSC(=S)NCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C12H14N2S2/c1-16-12(15)13-7-6-9-8-14-11-5-3-2-4-10(9)11/h2-5,8,14H,6-7H2,1H3,(H,13,15)
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8.25E+4 -24.2n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24813
PNG
(Brassinin, 1 | N-(1H-indol-3-ylmethyl)(methylsulfa...)
Show SMILES CSC(=S)NCc1c[nH]c2ccccc12
Show InChI InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)
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9.77E+4 -23.8n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24822
PNG
(Brassinin derivative, 10 | N-[2-(4-fluorophenyl)et...)
Show SMILES CSC(=S)NCCc1ccc(F)cc1
Show InChI InChI=1S/C10H12FNS2/c1-14-10(13)12-7-6-8-2-4-9(11)5-3-8/h2-5H,6-7H2,1H3,(H,12,13)
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1.49E+5 -22.7n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24818
PNG
(Brassinin derivative, 6 | N-(adamantan-2-yl)(methy...)
Show SMILES CSC(=S)NC1C2CC3CC(C2)CC1C3 |TLB:4:5:8.7.14:10.11.12,14:13:9.8.7:11,THB:4:5:9.8.7:11,9:8:5:10.11.12,9:10:5:8.7.14,14:8:11:5.13.12,(2.8,2.34,;1.58,1.4,;.16,1.97,;-.06,3.5,;-1.06,1.02,;-2.48,1.6,;-2.8,.35,;-4.35,.27,;-6.36,1.56,;-7.42,.47,;-5.99,.53,;-3.89,-.74,;-5.45,2.65,;-4.01,3.05,;-6.03,2.85,)|
Show InChI InChI=1S/C12H19NS2/c1-15-12(14)13-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3,(H,13,14)
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1.80E+5 -22.2n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24834
PNG
(N-(1H-indol-3-ylmethyl)propanethioamide | thioamid...)
Show SMILES CCC(=S)NCc1c[nH]c2ccccc12
Show InChI InChI=1S/C12H14N2S/c1-2-12(15)14-8-9-7-13-11-6-4-3-5-10(9)11/h3-7,13H,2,8H2,1H3,(H,14,15)
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2.02E+5 -21.9n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24836
PNG
(4-(1H-indol-3-ylmethyl)-2-methyl-1,3-thiazole | th...)
Show SMILES Cc1nc(Cc2c[nH]c3ccccc23)cs1
Show InChI InChI=1S/C13H12N2S/c1-9-15-11(8-16-9)6-10-7-14-13-5-3-2-4-12(10)13/h2-5,7-8,14H,6H2,1H3
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3.29E+5 -20.7n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24832
PNG
(1-[2-(1H-indol-3-yl)ethyl]-3-methylthiourea | thio...)
Show SMILES CNC(=S)NCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C12H15N3S/c1-13-12(16)14-7-6-9-8-15-11-5-3-2-4-10(9)11/h2-5,8,15H,6-7H2,1H3,(H2,13,14,16)
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3.42E+5 -20.6n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24826
PNG
((hexylsulfanyl)-N-(1H-indol-3-ylmethyl)carbothioam...)
Show SMILES CCCCCCSC(=S)NCc1c[nH]c2ccccc12
Show InChI InChI=1S/C16H22N2S2/c1-2-3-4-7-10-20-16(19)18-12-13-11-17-15-9-6-5-8-14(13)15/h5-6,8-9,11,17H,2-4,7,10,12H2,1H3,(H,18,19)
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3.64E+5 -20.4n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24823
PNG
(Brassinin derivative, 11 | N-methyl(methylsulfanyl...)
Show SMILES CSC(=S)N(C)CCc1ccccc1
Show InChI InChI=1S/C11H15NS2/c1-12(11(13)14-2)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
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1.27E+6 -17.2n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24835
PNG
(4-(1H-indol-3-ylmethyl)-1,3-thiazole | thiazole, 2...)
Show SMILES C(c1cscn1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C12H10N2S/c1-2-4-12-11(3-1)9(6-13-12)5-10-7-15-8-14-10/h1-4,6-8,13H,5H2
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1.29E+6 -17.2n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50400147
PNG
(CHEMBL2179014)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cnc(N[C@H]4CCOC4)nc1C1CCCC1)C(C3)C2 |r,wU:7.8,16.16,wD:1.0,TLB:0:1:7:29.3.4,8:7:6.30.1:29.3.4,8:7:4:6.1.2,THB:0:1:7.28.29:4,2:1:7:29.3.4,2:3:7:6.30.1,30:28:4:6.1.2,30:1:7.28.29:4,(33.95,-38.8,;32.42,-38.79,;31.38,-37.67,;29.96,-38.21,;29.31,-39.49,;30.34,-40.56,;31.64,-40.01,;30.35,-42.31,;29.02,-43.08,;27.68,-42.32,;27.68,-40.78,;26.35,-43.09,;25.02,-42.33,;23.69,-43.1,;23.69,-44.64,;22.35,-45.41,;21.02,-44.64,;19.61,-45.27,;18.58,-44.13,;19.35,-42.79,;20.86,-43.11,;25.02,-45.41,;26.36,-44.64,;27.69,-45.41,;27.86,-46.94,;29.37,-47.26,;30.13,-45.92,;29.1,-44.78,;31.15,-40.98,;29.98,-39.66,;32.56,-40.42,)|
Show InChI InChI=1S/C24H34N4O3/c29-22(27-20-16-7-14-8-17(20)11-24(30,9-14)10-16)19-12-25-23(26-18-5-6-31-13-18)28-21(19)15-3-1-2-4-15/h12,14-18,20,30H,1-11,13H2,(H,27,29)(H,25,26,28)/t14?,16?,17?,18-,20-,24-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by HPLC assay


J Med Chem 55: 10652-61 (2012)


Article DOI: 10.1021/jm3013163
BindingDB Entry DOI: 10.7270/Q2BG2Q4S
More data for this
Ligand-Target Pair
Glycogen Phosphorylase (PYGL)


(Homo sapiens (Human))
BDBM50194411
PNG
((S)-2,3-dichloro-N-(1-(dimethylamino)-1-oxo-3-phen...)
Show SMILES CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
Show InChI InChI=1S/C18H17Cl2N3O2S/c1-23(2)18(25)12(8-10-6-4-3-5-7-10)22-17(24)11-9-13-15(21-11)14(19)16(20)26-13/h3-7,9,12,21H,8H2,1-2H3,(H,22,24)/t12-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human liver GPa by multienzyme coupled assay


Bioorg Med Chem Lett 16: 5567-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.047
BindingDB Entry DOI: 10.7270/Q2KW5FP3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50400149
PNG
(CHEMBL2179456)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cnc(NC4COC4)nc1C1CCCC1)C(C3)C2 |r,wU:7.8,wD:1.0,TLB:0:1:7:28.3.4,8:7:6.29.1:28.3.4,8:7:4:6.1.2,THB:0:1:7.27.28:4,2:1:7:28.3.4,2:3:7:6.29.1,29:27:4:6.1.2,29:1:7.27.28:4,(75.52,-27,;73.99,-26.98,;72.94,-25.86,;71.53,-26.41,;70.88,-27.68,;71.91,-28.76,;73.21,-28.2,;71.92,-30.5,;70.59,-31.27,;69.25,-30.51,;69.24,-28.97,;67.92,-31.28,;66.58,-30.52,;65.26,-31.29,;65.25,-32.84,;63.92,-33.6,;62.59,-32.83,;62.19,-31.35,;60.71,-31.74,;61.1,-33.23,;66.59,-33.61,;67.93,-32.83,;69.26,-33.6,;69.42,-35.13,;70.93,-35.45,;71.7,-34.11,;70.67,-32.97,;72.72,-29.17,;71.55,-27.85,;74.13,-28.61,)|
Show InChI InChI=1S/C23H32N4O3/c28-21(26-19-15-5-13-6-16(19)9-23(29,7-13)8-15)18-10-24-22(25-17-11-30-12-17)27-20(18)14-3-1-2-4-14/h10,13-17,19,29H,1-9,11-12H2,(H,26,28)(H,24,25,27)/t13?,15?,16?,19-,23-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by HTRF assay


J Med Chem 55: 10652-61 (2012)


Article DOI: 10.1021/jm3013163
BindingDB Entry DOI: 10.7270/Q2BG2Q4S
More data for this
Ligand-Target Pair
Glycogen Phosphorylase (PYGL)


(Homo sapiens (Human))
BDBM50194415
PNG
(2,3-dichloro-N-((1R,2R)-1-hydroxy-2,3-dihydro-1H-i...)
Show SMILES O[C@H]1[C@@H](Cc2ccccc12)NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
Show InChI InChI=1S/C16H12Cl2N2O2S/c17-12-13-11(23-15(12)18)6-10(19-13)16(22)20-9-5-7-3-1-2-4-8(7)14(9)21/h1-4,6,9,14,19,21H,5H2,(H,20,22)/t9-,14-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human liver GPa by multienzyme coupled assay


Bioorg Med Chem Lett 16: 5567-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.047
BindingDB Entry DOI: 10.7270/Q2KW5FP3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50400160
PNG
(CHEMBL2179442)
Show SMILES CC(C)Oc1nc(N[C@@H]2CCOC2)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:19.20,wD:26.29,8.7,TLB:27:26:19:23.22.21,18:19:29.25.26:23.22.21,18:19:21:29.26.28,THB:27:26:19.24.23:21,28:26:19:23.22.21,28:22:19:29.25.26,25:24:21:29.26.28,25:26:19.24.23:21,(11.53,-55.4,;10.19,-54.63,;8.86,-55.4,;10.19,-53.09,;8.86,-52.32,;7.52,-53.09,;6.19,-52.32,;4.85,-53.09,;3.52,-52.32,;2.11,-52.94,;1.08,-51.8,;1.85,-50.46,;3.36,-50.79,;6.19,-50.78,;7.52,-50.01,;8.85,-50.77,;10.18,-50,;10.18,-48.46,;11.52,-50.76,;12.85,-49.99,;12.84,-48.24,;11.81,-47.17,;12.46,-45.9,;12.48,-47.34,;13.65,-48.66,;15.06,-48.1,;14.92,-46.47,;16.45,-46.48,;13.88,-45.35,;14.14,-47.69,)|
Show InChI InChI=1S/C22H32N4O4/c1-12(2)30-20-17(10-23-21(26-20)24-16-3-4-29-11-16)19(27)25-18-14-5-13-6-15(18)9-22(28,7-13)8-14/h10,12-16,18,28H,3-9,11H2,1-2H3,(H,25,27)(H,23,24,26)/t13?,14?,15?,16-,18-,22-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by HTRF assay


J Med Chem 55: 10652-61 (2012)


Article DOI: 10.1021/jm3013163
BindingDB Entry DOI: 10.7270/Q2BG2Q4S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50400168
PNG
(CHEMBL2179025)
Show SMILES OCCNc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(n1)C1CCCC1 |r,wU:11.10,wD:18.19,TLB:19:18:11:15.14.13,10:11:21.17.18:15.14.13,10:11:13:21.18.20,THB:19:18:11.16.15:13,20:18:11:15.14.13,20:14:11:21.17.18,17:16:13:21.18.20,17:18:11.16.15:13,(2.28,-22.72,;3.61,-23.49,;3.61,-25.03,;4.95,-25.8,;6.28,-25.04,;6.28,-23.49,;7.61,-22.72,;8.95,-23.48,;10.28,-22.71,;10.27,-21.17,;11.61,-23.47,;12.95,-22.7,;12.94,-20.95,;11.9,-19.88,;12.56,-18.61,;12.58,-20.05,;13.75,-21.37,;15.16,-20.81,;15.02,-19.18,;16.55,-19.2,;13.97,-18.06,;14.24,-20.4,;8.95,-25.03,;7.61,-25.81,;10.29,-25.8,;10.45,-27.33,;11.96,-27.65,;12.73,-26.31,;11.69,-25.17,)|
Show InChI InChI=1S/C22H32N4O3/c27-6-5-23-21-24-12-17(19(26-21)14-3-1-2-4-14)20(28)25-18-15-7-13-8-16(18)11-22(29,9-13)10-15/h12-16,18,27,29H,1-11H2,(H,25,28)(H,23,24,26)/t13?,15?,16?,18-,22-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by HTRF assay


J Med Chem 55: 10652-61 (2012)


Article DOI: 10.1021/jm3013163
BindingDB Entry DOI: 10.7270/Q2BG2Q4S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50400157
PNG
(CHEMBL2179008)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cnc(N[C@@H]4CCOC4)nc1OC1CCC1)C(C3)C2 |r,wU:7.8,wD:1.0,16.16,TLB:0:1:7:29.3.4,8:7:6.30.1:29.3.4,8:7:4:6.1.2,THB:0:1:7.28.29:4,2:1:7:29.3.4,2:3:7:6.30.1,30:28:4:6.1.2,30:1:7.28.29:4,(61.12,-46.21,;59.58,-46.19,;58.54,-45.07,;57.12,-45.62,;56.47,-46.89,;57.51,-47.97,;58.81,-47.41,;57.51,-49.71,;56.18,-50.49,;54.85,-49.72,;54.84,-48.18,;53.52,-50.5,;52.18,-49.73,;50.85,-50.5,;50.85,-52.05,;49.51,-52.82,;48.18,-52.05,;46.77,-52.67,;45.74,-51.52,;46.51,-50.19,;48.02,-50.51,;52.18,-52.82,;53.52,-52.05,;54.86,-52.82,;54.86,-54.36,;53.77,-55.44,;54.86,-56.53,;55.95,-55.44,;58.31,-48.38,;57.15,-47.06,;59.73,-47.82,)|
Show InChI InChI=1S/C23H32N4O4/c28-20(26-19-14-6-13-7-15(19)10-23(29,8-13)9-14)18-11-24-22(25-16-4-5-30-12-16)27-21(18)31-17-2-1-3-17/h11,13-17,19,29H,1-10,12H2,(H,26,28)(H,24,25,27)/t13?,14?,15?,16-,19-,23-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by HTRF assay


J Med Chem 55: 10652-61 (2012)


Article DOI: 10.1021/jm3013163
BindingDB Entry DOI: 10.7270/Q2BG2Q4S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50400158
PNG
(CHEMBL2179007)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cnc(NC4COC4)nc1OC1CCC1)C(C3)C2 |r,wU:7.8,wD:1.0,TLB:0:1:7:28.3.4,8:7:6.29.1:28.3.4,8:7:4:6.1.2,THB:0:1:7.27.28:4,2:1:7:28.3.4,2:3:7:6.29.1,29:27:4:6.1.2,29:1:7.27.28:4,(48.03,-46.21,;46.5,-46.19,;45.46,-45.07,;44.04,-45.62,;43.39,-46.89,;44.42,-47.97,;45.72,-47.41,;44.43,-49.71,;43.1,-50.49,;41.76,-49.73,;41.75,-48.18,;40.43,-50.5,;39.09,-49.74,;37.76,-50.51,;37.76,-52.05,;36.42,-52.82,;35.09,-52.05,;34.69,-50.56,;33.2,-50.96,;33.6,-52.45,;39.09,-52.83,;40.43,-52.05,;41.77,-52.82,;41.77,-54.36,;40.68,-55.45,;41.77,-56.54,;42.86,-55.45,;45.23,-48.39,;44.06,-47.06,;46.64,-47.82,)|
Show InChI InChI=1S/C22H30N4O4/c27-19(25-18-13-4-12-5-14(18)8-22(28,6-12)7-13)17-9-23-21(24-15-10-29-11-15)26-20(17)30-16-2-1-3-16/h9,12-16,18,28H,1-8,10-11H2,(H,25,27)(H,23,24,26)/t12?,13?,14?,18-,22-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by HTRF assay


J Med Chem 55: 10652-61 (2012)


Article DOI: 10.1021/jm3013163
BindingDB Entry DOI: 10.7270/Q2BG2Q4S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50400161
PNG
(CHEMBL2179441)
Show SMILES CC(C)Oc1nc(NC2COC2)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:18.19,wD:25.28,TLB:26:25:18:22.21.20,17:18:28.24.25:22.21.20,17:18:20:28.25.27,THB:26:25:18.23.22:20,27:25:18:22.21.20,27:21:18:28.24.25,24:23:20:28.25.27,24:25:18.23.22:20,(68.49,-40.84,;67.16,-40.07,;65.82,-40.85,;67.16,-38.53,;65.82,-37.76,;64.48,-38.54,;63.15,-37.77,;61.81,-38.53,;60.47,-37.76,;60.08,-36.27,;58.59,-36.67,;58.99,-38.16,;63.15,-36.22,;64.48,-35.45,;65.81,-36.21,;67.15,-35.44,;67.14,-33.89,;68.48,-36.2,;69.82,-35.42,;69.81,-33.68,;68.77,-32.6,;69.43,-31.33,;69.45,-32.77,;70.62,-34.1,;72.03,-33.53,;71.89,-31.91,;73.42,-31.92,;70.84,-30.78,;71.11,-33.12,)|
Show InChI InChI=1S/C21H30N4O4/c1-11(2)29-19-16(8-22-20(25-19)23-15-9-28-10-15)18(26)24-17-13-3-12-4-14(17)7-21(27,5-12)6-13/h8,11-15,17,27H,3-7,9-10H2,1-2H3,(H,24,26)(H,22,23,25)/t12?,13?,14?,17-,21-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by HTRF assay


J Med Chem 55: 10652-61 (2012)


Article DOI: 10.1021/jm3013163
BindingDB Entry DOI: 10.7270/Q2BG2Q4S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50400136
PNG
(CHEMBL2179452)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cnc(NC4CCOCC4)nc1C1CCC1)C(C3)C2 |r,wU:7.8,wD:1.0,TLB:0:1:7:29.3.4,8:7:6.30.1:29.3.4,8:7:4:6.1.2,THB:0:1:7.28.29:4,2:1:7:29.3.4,2:3:7:6.30.1,30:28:4:6.1.2,30:1:7.28.29:4,(73.77,-13.85,;72.24,-13.84,;71.19,-12.72,;69.78,-13.26,;69.13,-14.53,;70.16,-15.61,;71.46,-15.06,;70.17,-17.35,;68.84,-18.14,;67.5,-17.37,;67.5,-15.83,;66.17,-18.15,;64.83,-17.38,;63.5,-18.15,;63.5,-19.7,;62.16,-20.46,;60.83,-19.7,;60.84,-18.16,;59.52,-17.38,;58.17,-18.15,;58.17,-19.69,;59.51,-20.47,;64.83,-20.47,;66.17,-19.7,;67.51,-20.46,;67.9,-21.95,;69.39,-21.55,;68.99,-20.06,;70.97,-16.03,;69.8,-14.7,;72.38,-15.47,)|
Show InChI InChI=1S/C24H34N4O3/c29-22(27-20-16-8-14-9-17(20)12-24(30,10-14)11-16)19-13-25-23(26-18-4-6-31-7-5-18)28-21(19)15-2-1-3-15/h13-18,20,30H,1-12H2,(H,27,29)(H,25,26,28)/t14?,16?,17?,20-,24-
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n/an/a 14n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by HPLC assay


J Med Chem 55: 10652-61 (2012)


Article DOI: 10.1021/jm3013163
BindingDB Entry DOI: 10.7270/Q2BG2Q4S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50400153
PNG
(CHEMBL2179012)
Show SMILES OCCNc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(OC2CCC2)n1 |r,wU:11.10,wD:18.19,TLB:19:18:11:15.14.13,10:11:21.17.18:15.14.13,10:11:13:21.18.20,THB:19:18:11.16.15:13,20:18:11:15.14.13,20:14:11:21.17.18,17:16:13:21.18.20,17:18:11.16.15:13,(38.1,-6.82,;39.43,-7.59,;39.43,-9.13,;40.77,-9.9,;42.1,-9.13,;42.1,-7.58,;43.43,-6.81,;44.77,-7.58,;46.1,-6.8,;46.09,-5.26,;47.44,-7.57,;48.77,-6.79,;48.76,-5.05,;47.73,-3.97,;48.38,-2.7,;48.4,-4.14,;49.57,-5.46,;50.98,-4.9,;50.84,-3.27,;52.37,-3.29,;49.79,-2.15,;50.06,-4.49,;44.77,-9.13,;46.11,-9.9,;46.11,-11.44,;45.02,-12.52,;46.11,-13.61,;47.2,-12.52,;43.44,-9.9,)|
Show InChI InChI=1S/C21H30N4O4/c26-5-4-22-20-23-11-16(19(25-20)29-15-2-1-3-15)18(27)24-17-13-6-12-7-14(17)10-21(28,8-12)9-13/h11-15,17,26,28H,1-10H2,(H,24,27)(H,22,23,25)/t12?,13?,14?,17-,21-
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n/an/a 14n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by HTRF assay


J Med Chem 55: 10652-61 (2012)


Article DOI: 10.1021/jm3013163
BindingDB Entry DOI: 10.7270/Q2BG2Q4S
More data for this
Ligand-Target Pair
Integrin alpha2beta1


(Homo sapiens (Human))
BDBM19053
PNG
((2S)-2-{[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]f...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)C1CCCN1S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H26N4O6S/c27-20(19-12-7-13-26(19)33(31,32)17-10-5-2-6-11-17)25-18(21(28)29)15-24-22(30)23-14-16-8-3-1-4-9-16/h1-6,8-11,18-19H,7,12-15H2,(H,25,27)(H,28,29)(H2,23,24,30)/t18-,19?/m0/s1
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n/an/a 15n/an/an/an/a7.437



University of Pennsylvania



Assay Description
Flat bottom microtiter plates (96-well) were coated with soluble type I collagen. Unoccupied protein binding sites on the wells were blocked with bov...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50400167
PNG
(CHEMBL2179026)
Show SMILES COCCNc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(n1)C1CCCC1 |r,wU:12.11,wD:19.20,TLB:20:19:12:16.15.14,11:12:22.18.19:16.15.14,11:12:14:22.19.21,THB:20:19:12.17.16:14,21:19:12:16.15.14,21:15:12:22.18.19,18:17:14:22.19.21,18:19:12.17.16:14,(21.41,-20.78,;21.41,-22.32,;22.74,-23.09,;22.74,-24.63,;24.07,-25.4,;25.41,-24.63,;25.41,-23.09,;26.74,-22.31,;28.07,-23.08,;29.4,-22.3,;29.4,-20.76,;30.74,-23.07,;32.07,-22.29,;32.06,-20.55,;31.03,-19.47,;31.68,-18.2,;31.7,-19.64,;32.87,-20.97,;34.28,-20.4,;34.14,-18.78,;35.67,-18.79,;33.1,-17.66,;33.36,-19.99,;28.08,-24.63,;26.74,-25.4,;29.41,-25.4,;29.58,-26.92,;31.08,-27.24,;31.85,-25.91,;30.82,-24.76,)|
Show InChI InChI=1S/C23H34N4O3/c1-30-7-6-24-22-25-13-18(20(27-22)15-4-2-3-5-15)21(28)26-19-16-8-14-9-17(19)12-23(29,10-14)11-16/h13-17,19,29H,2-12H2,1H3,(H,26,28)(H,24,25,27)/t14?,16?,17?,19-,23-
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n/an/a 15n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by HTRF assay


J Med Chem 55: 10652-61 (2012)


Article DOI: 10.1021/jm3013163
BindingDB Entry DOI: 10.7270/Q2BG2Q4S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50400157
PNG
(CHEMBL2179008)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cnc(N[C@@H]4CCOC4)nc1OC1CCC1)C(C3)C2 |r,wU:7.8,wD:1.0,16.16,TLB:0:1:7:29.3.4,8:7:6.30.1:29.3.4,8:7:4:6.1.2,THB:0:1:7.28.29:4,2:1:7:29.3.4,2:3:7:6.30.1,30:28:4:6.1.2,30:1:7.28.29:4,(61.12,-46.21,;59.58,-46.19,;58.54,-45.07,;57.12,-45.62,;56.47,-46.89,;57.51,-47.97,;58.81,-47.41,;57.51,-49.71,;56.18,-50.49,;54.85,-49.72,;54.84,-48.18,;53.52,-50.5,;52.18,-49.73,;50.85,-50.5,;50.85,-52.05,;49.51,-52.82,;48.18,-52.05,;46.77,-52.67,;45.74,-51.52,;46.51,-50.19,;48.02,-50.51,;52.18,-52.82,;53.52,-52.05,;54.86,-52.82,;54.86,-54.36,;53.77,-55.44,;54.86,-56.53,;55.95,-55.44,;58.31,-48.38,;57.15,-47.06,;59.73,-47.82,)|
Show InChI InChI=1S/C23H32N4O4/c28-20(26-19-14-6-13-7-15(19)10-23(29,8-13)9-14)18-11-24-22(25-16-4-5-30-12-16)27-21(18)31-17-2-1-3-17/h11,13-17,19,29H,1-10,12H2,(H,26,28)(H,24,25,27)/t13?,14?,15?,16-,19-,23-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of mouse 11beta-HSD1 by HTRF assay


J Med Chem 55: 10652-61 (2012)


Article DOI: 10.1021/jm3013163
BindingDB Entry DOI: 10.7270/Q2BG2Q4S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50400173
PNG
(CHEMBL2179020)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cnc(NC4CCS(=O)(=O)CC4)nc1C1CCCC1)C(C3)C2 |r,wU:7.8,wD:1.0,TLB:0:1:7:32.3.4,8:7:6.33.1:32.3.4,8:7:4:6.1.2,THB:0:1:7.31.32:4,2:1:7:32.3.4,2:3:7:6.33.1,33:31:4:6.1.2,33:1:7.31.32:4,(74.15,-51.19,;72.62,-51.17,;71.58,-50.05,;70.16,-50.6,;69.51,-51.87,;70.54,-52.95,;71.84,-52.39,;70.55,-54.69,;69.22,-55.47,;67.88,-54.7,;67.88,-53.16,;66.55,-55.48,;65.22,-54.71,;63.89,-55.48,;63.89,-57.03,;62.55,-57.8,;61.22,-57.03,;61.23,-55.49,;59.9,-54.72,;58.56,-55.48,;57.06,-55.87,;57.46,-54.38,;58.56,-57.02,;59.89,-57.8,;65.22,-57.8,;66.56,-57.03,;67.89,-57.8,;68.06,-59.32,;69.57,-59.64,;70.33,-58.3,;69.3,-57.16,;71.35,-53.36,;70.18,-52.04,;72.77,-52.8,)|
Show InChI InChI=1S/C25H36N4O4S/c30-23(28-21-17-9-15-10-18(21)13-25(31,11-15)12-17)20-14-26-24(29-22(20)16-3-1-2-4-16)27-19-5-7-34(32,33)8-6-19/h14-19,21,31H,1-13H2,(H,28,30)(H,26,27,29)/t15?,17?,18?,21-,25-
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n/an/a 16n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by HTRF assay


J Med Chem 55: 10652-61 (2012)


Article DOI: 10.1021/jm3013163
BindingDB Entry DOI: 10.7270/Q2BG2Q4S
More data for this
Ligand-Target Pair
Glycogen Phosphorylase (PYGL)


(Homo sapiens (Human))
BDBM50194414
PNG
((S)-2-chloro-N-(1-(dimethylamino)-1-oxo-3-phenylpr...)
Show SMILES CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)sc2[nH]1
Show InChI InChI=1S/C18H18ClN3O2S/c1-22(2)18(24)14(8-11-6-4-3-5-7-11)20-16(23)13-9-12-10-15(19)25-17(12)21-13/h3-7,9-10,14,21H,8H2,1-2H3,(H,20,23)/t14-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human liver GPa by multienzyme coupled assay


Bioorg Med Chem Lett 16: 5567-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.047
BindingDB Entry DOI: 10.7270/Q2KW5FP3
More data for this
Ligand-Target Pair
Glycogen Phosphorylase (PYGL)


(Homo sapiens (Human))
BDBM50320331
PNG
((S)-2-((1R,2R)-2-(2,3-DICHLORO-4H-THIENO[3,2-B]PYR...)
Show SMILES COCCC([C@H]1[C@@H](Cc2ccccc12)NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1)C(O)=O |r|
Show InChI InChI=1S/C21H20Cl2N2O4S/c1-29-7-6-12(21(27)28)16-11-5-3-2-4-10(11)8-13(16)25-20(26)14-9-15-18(24-14)17(22)19(23)30-15/h2-5,9,12-13,16,24H,6-8H2,1H3,(H,25,26)(H,27,28)/t12?,13-,16+/m1/s1
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n/an/a 17n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction


Bioorg Med Chem Lett 20: 3511-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.147
BindingDB Entry DOI: 10.7270/Q2571C66
More data for this
Ligand-Target Pair
Integrin alpha2beta1


(Homo sapiens (Human))
BDBM19066
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(3,5-d...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C22H24Cl2N4O6S/c23-15-9-16(24)11-17(10-15)35(33,34)28-8-4-7-19(28)20(29)27-18(21(30)31)13-26-22(32)25-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t18-,19-/m0/s1
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n/an/a 17n/an/an/an/a7.437



University of Pennsylvania



Assay Description
Flat bottom microtiter plates (96-well) were coated with soluble type I collagen. Unoccupied protein binding sites on the wells were blocked with bov...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Glycogen Phosphorylase (PYGL)


(Homo sapiens (Human))
BDBM50320321
PNG
(2-((1R,2R)-2-(2,3-dichloro-4H-thieno[3,2-b]pyrrole...)
Show SMILES OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1 |r|
Show InChI InChI=1S/C18H14Cl2N2O3S/c19-15-16-13(26-17(15)20)7-12(21-16)18(25)22-11-5-8-3-1-2-4-9(8)10(11)6-14(23)24/h1-4,7,10-11,21H,5-6H2,(H,22,25)(H,23,24)/t10-,11-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction


Bioorg Med Chem Lett 20: 3511-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.147
BindingDB Entry DOI: 10.7270/Q2571C66
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50400162
PNG
(CHEMBL2179440)
Show SMILES CC(C)(O)CNc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(n1)C1CCCC1 |r,wU:13.12,wD:20.21,TLB:21:20:13:17.16.15,12:13:23.19.20:17.16.15,12:13:15:23.20.22,THB:21:20:13.18.17:15,22:20:13:17.16.15,22:16:13:23.19.20,19:18:15:23.20.22,19:20:13.18.17:15,(40.79,-40.02,;41.57,-38.69,;42.33,-40.02,;40.24,-37.92,;42.91,-37.92,;44.24,-38.69,;45.57,-37.92,;45.57,-36.38,;46.9,-35.61,;48.24,-36.37,;49.57,-35.59,;49.56,-34.05,;50.91,-36.36,;52.24,-35.58,;52.23,-33.84,;51.2,-32.76,;51.85,-31.49,;51.87,-32.93,;53.04,-34.26,;54.45,-33.69,;54.31,-32.07,;55.84,-32.08,;53.26,-30.95,;53.53,-33.28,;48.24,-37.92,;46.91,-38.69,;49.58,-38.69,;49.74,-40.21,;51.25,-40.53,;52.02,-39.2,;50.99,-38.05,)|
Show InChI InChI=1S/C24H36N4O3/c1-23(2,30)13-26-22-25-12-18(20(28-22)15-5-3-4-6-15)21(29)27-19-16-7-14-8-17(19)11-24(31,9-14)10-16/h12,14-17,19,30-31H,3-11,13H2,1-2H3,(H,27,29)(H,25,26,28)/t14?,16?,17?,19-,24-
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n/an/a 19n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by HTRF assay


J Med Chem 55: 10652-61 (2012)


Article DOI: 10.1021/jm3013163
BindingDB Entry DOI: 10.7270/Q2BG2Q4S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50400155
PNG
(CHEMBL2179010)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cnc(NC4CCOCC4)nc1OC1CCC1)C(C3)C2 |r,wU:7.8,wD:1.0,TLB:0:1:7:30.3.4,8:7:6.31.1:30.3.4,8:7:4:6.1.2,THB:0:1:7.29.30:4,2:1:7:30.3.4,2:3:7:6.31.1,31:29:4:6.1.2,31:1:7.29.30:4,(16.09,-4.04,;14.56,-4.02,;13.52,-2.9,;12.1,-3.45,;11.45,-4.72,;12.48,-5.8,;13.78,-5.24,;12.49,-7.54,;11.16,-8.32,;9.82,-7.55,;9.82,-6.01,;8.49,-8.33,;7.15,-7.56,;5.83,-8.33,;5.82,-9.88,;4.49,-10.65,;3.15,-9.88,;3.16,-8.34,;1.84,-7.57,;.5,-8.33,;.49,-9.87,;1.83,-10.65,;7.16,-10.65,;8.5,-9.88,;9.83,-10.65,;9.83,-12.19,;8.75,-13.28,;9.84,-14.37,;10.93,-13.27,;13.29,-6.21,;12.12,-4.89,;14.7,-5.65,)|
Show InChI InChI=1S/C24H34N4O4/c29-21(27-20-15-8-14-9-16(20)12-24(30,10-14)11-15)19-13-25-23(26-17-4-6-31-7-5-17)28-22(19)32-18-2-1-3-18/h13-18,20,30H,1-12H2,(H,27,29)(H,25,26,28)/t14?,15?,16?,20-,24-
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n/an/a 19n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of mouse 11beta-HSD1 by HTRF assay


J Med Chem 55: 10652-61 (2012)


Article DOI: 10.1021/jm3013163
BindingDB Entry DOI: 10.7270/Q2BG2Q4S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50400152
PNG
(CHEMBL2179013)
Show SMILES CC(C)(CO)Nc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(OC2CCC2)n1 |r,wU:13.12,wD:20.21,TLB:21:20:13:17.16.15,12:13:23.19.20:17.16.15,12:13:15:23.20.22,THB:21:20:13.18.17:15,22:20:13:17.16.15,22:16:13:23.19.20,19:18:15:23.20.22,19:20:13.18.17:15,(58.44,-7.18,;58.85,-8.68,;59.61,-7.34,;57.51,-9.44,;56.18,-8.67,;60.18,-9.45,;61.51,-8.68,;61.52,-7.13,;62.85,-6.36,;64.18,-7.13,;65.51,-6.35,;65.51,-4.81,;66.85,-7.12,;68.18,-6.34,;68.17,-4.6,;67.14,-3.52,;67.79,-2.25,;67.81,-3.69,;68.98,-5.01,;70.39,-4.45,;70.25,-2.82,;71.78,-2.84,;69.21,-1.7,;69.47,-4.04,;64.19,-8.68,;65.52,-9.44,;65.52,-10.98,;64.43,-12.07,;65.52,-13.16,;66.61,-12.07,;62.85,-9.45,)|
Show InChI InChI=1S/C23H34N4O4/c1-22(2,12-28)27-21-24-11-17(20(26-21)31-16-4-3-5-16)19(29)25-18-14-6-13-7-15(18)10-23(30,8-13)9-14/h11,13-16,18,28,30H,3-10,12H2,1-2H3,(H,25,29)(H,24,26,27)/t13?,14?,15?,18-,23-
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n/an/a 20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of mouse 11beta-HSD1 by HTRF assay


J Med Chem 55: 10652-61 (2012)


Article DOI: 10.1021/jm3013163
BindingDB Entry DOI: 10.7270/Q2BG2Q4S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50400140
PNG
(CHEMBL2179448)
Show SMILES CC(C)(CO)Nc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(n1)C1CC1 |r,wU:13.12,wD:20.21,TLB:21:20:13:17.16.15,12:13:23.19.20:17.16.15,12:13:15:23.20.22,THB:21:20:13.18.17:15,22:20:13:17.16.15,22:16:13:23.19.20,19:18:15:23.20.22,19:20:13.18.17:15,(65.64,-8.07,;66.42,-9.41,;66.82,-7.92,;65.09,-10.18,;63.76,-9.41,;67.76,-10.18,;69.09,-9.42,;69.09,-7.87,;70.42,-7.1,;71.76,-7.86,;73.09,-7.09,;73.08,-5.55,;74.42,-7.85,;75.75,-7.08,;75.75,-5.34,;74.71,-4.26,;75.36,-2.99,;75.39,-4.43,;76.55,-5.75,;77.97,-5.19,;77.82,-3.56,;79.36,-3.58,;76.78,-2.44,;77.05,-4.78,;71.76,-9.41,;70.42,-10.19,;73.1,-10.18,;73.87,-11.52,;74.64,-10.18,)|
Show InChI InChI=1S/C22H32N4O3/c1-21(2,11-27)26-20-23-10-16(18(25-20)13-3-4-13)19(28)24-17-14-5-12-6-15(17)9-22(29,7-12)8-14/h10,12-15,17,27,29H,3-9,11H2,1-2H3,(H,24,28)(H,23,25,26)/t12?,14?,15?,17-,22-
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n/an/a 20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of mouse 11beta-HSD1 by HTRF assay


J Med Chem 55: 10652-61 (2012)


Article DOI: 10.1021/jm3013163
BindingDB Entry DOI: 10.7270/Q2BG2Q4S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50400156
PNG
(CHEMBL2179009)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cnc(N[C@H]4CCOC4)nc1OC1CCC1)C(C3)C2 |r,wU:7.8,16.16,wD:1.0,TLB:0:1:7:29.3.4,8:7:6.30.1:29.3.4,8:7:4:6.1.2,THB:0:1:7.28.29:4,2:1:7:29.3.4,2:3:7:6.30.1,30:28:4:6.1.2,30:1:7.28.29:4,(78.03,-46.48,;76.5,-46.47,;75.45,-45.35,;74.04,-45.89,;73.39,-47.17,;74.42,-48.24,;75.72,-47.68,;74.43,-49.98,;73.1,-50.76,;71.76,-50,;71.75,-48.46,;70.43,-50.77,;69.09,-50.01,;67.76,-50.78,;67.76,-52.32,;66.43,-53.09,;65.09,-52.32,;63.68,-52.95,;62.65,-51.8,;63.43,-50.47,;64.93,-50.79,;69.1,-53.09,;70.43,-52.32,;71.77,-53.09,;71.77,-54.63,;70.68,-55.71,;71.77,-56.8,;72.86,-55.71,;75.23,-48.66,;74.06,-47.33,;76.64,-48.1,)|
Show InChI InChI=1S/C23H32N4O4/c28-20(26-19-14-6-13-7-15(19)10-23(29,8-13)9-14)18-11-24-22(25-16-4-5-30-12-16)27-21(18)31-17-2-1-3-17/h11,13-17,19,29H,1-10,12H2,(H,26,28)(H,24,25,27)/t13?,14?,15?,16-,19-,23-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by HTRF assay


J Med Chem 55: 10652-61 (2012)


Article DOI: 10.1021/jm3013163
BindingDB Entry DOI: 10.7270/Q2BG2Q4S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50400159
PNG
(CHEMBL2179443)
Show SMILES CC(C)Oc1nc(N[C@H]2CCOC2)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:19.20,8.7,wD:26.29,TLB:27:26:19:23.22.21,18:19:29.25.26:23.22.21,18:19:21:29.26.28,THB:27:26:19.24.23:21,28:26:19:23.22.21,28:22:19:29.25.26,25:24:21:29.26.28,25:26:19.24.23:21,(27.91,-54.7,;26.58,-53.93,;25.24,-54.71,;26.57,-52.39,;25.24,-51.63,;23.9,-52.4,;22.57,-51.63,;21.23,-52.4,;19.9,-51.63,;18.49,-52.26,;17.46,-51.11,;18.23,-49.78,;19.74,-50.1,;22.57,-50.08,;23.9,-49.31,;25.23,-50.08,;26.56,-49.3,;26.56,-47.76,;27.9,-50.07,;29.23,-49.29,;29.22,-47.55,;28.19,-46.47,;28.84,-45.2,;28.86,-46.64,;30.03,-47.96,;31.44,-47.4,;31.3,-45.77,;32.83,-45.79,;30.26,-44.65,;30.52,-46.99,)|
Show InChI InChI=1S/C22H32N4O4/c1-12(2)30-20-17(10-23-21(26-20)24-16-3-4-29-11-16)19(27)25-18-14-5-13-6-15(18)9-22(28,7-13)8-14/h10,12-16,18,28H,3-9,11H2,1-2H3,(H,25,27)(H,23,24,26)/t13?,14?,15?,16-,18-,22-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by HTRF assay


J Med Chem 55: 10652-61 (2012)


Article DOI: 10.1021/jm3013163
BindingDB Entry DOI: 10.7270/Q2BG2Q4S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50400148
PNG
(CHEMBL2179457)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cnc(N[C@@H]4CCOC4)nc1C1CCCC1)C(C3)C2 |r,wU:7.8,wD:1.0,16.16,TLB:0:1:7:29.3.4,8:7:6.30.1:29.3.4,8:7:4:6.1.2,THB:0:1:7.28.29:4,2:1:7:29.3.4,2:3:7:6.30.1,30:28:4:6.1.2,30:1:7.28.29:4,(15.88,-39.27,;14.35,-39.26,;13.3,-38.14,;11.89,-38.68,;11.24,-39.95,;12.27,-41.03,;13.57,-40.47,;12.28,-42.77,;10.94,-43.55,;9.61,-42.78,;9.6,-41.24,;8.28,-43.56,;6.94,-42.79,;5.61,-43.57,;5.61,-45.11,;4.28,-45.88,;2.94,-45.11,;1.53,-45.73,;.5,-44.58,;1.27,-43.25,;2.78,-43.57,;6.95,-45.88,;8.28,-45.11,;9.62,-45.88,;9.78,-47.4,;11.29,-47.72,;12.06,-46.39,;11.02,-45.24,;13.08,-41.45,;11.91,-40.12,;14.49,-40.88,)|
Show InChI InChI=1S/C24H34N4O3/c29-22(27-20-16-7-14-8-17(20)11-24(30,9-14)10-16)19-12-25-23(26-18-5-6-31-13-18)28-21(19)15-3-1-2-4-15/h12,14-18,20,30H,1-11,13H2,(H,27,29)(H,25,26,28)/t14?,16?,17?,18-,20-,24-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by HTRF assay


J Med Chem 55: 10652-61 (2012)


Article DOI: 10.1021/jm3013163
BindingDB Entry DOI: 10.7270/Q2BG2Q4S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50400147
PNG
(CHEMBL2179014)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cnc(N[C@H]4CCOC4)nc1C1CCCC1)C(C3)C2 |r,wU:7.8,16.16,wD:1.0,TLB:0:1:7:29.3.4,8:7:6.30.1:29.3.4,8:7:4:6.1.2,THB:0:1:7.28.29:4,2:1:7:29.3.4,2:3:7:6.30.1,30:28:4:6.1.2,30:1:7.28.29:4,(33.95,-38.8,;32.42,-38.79,;31.38,-37.67,;29.96,-38.21,;29.31,-39.49,;30.34,-40.56,;31.64,-40.01,;30.35,-42.31,;29.02,-43.08,;27.68,-42.32,;27.68,-40.78,;26.35,-43.09,;25.02,-42.33,;23.69,-43.1,;23.69,-44.64,;22.35,-45.41,;21.02,-44.64,;19.61,-45.27,;18.58,-44.13,;19.35,-42.79,;20.86,-43.11,;25.02,-45.41,;26.36,-44.64,;27.69,-45.41,;27.86,-46.94,;29.37,-47.26,;30.13,-45.92,;29.1,-44.78,;31.15,-40.98,;29.98,-39.66,;32.56,-40.42,)|
Show InChI InChI=1S/C24H34N4O3/c29-22(27-20-16-7-14-8-17(20)11-24(30,9-14)10-16)19-12-25-23(26-18-5-6-31-13-18)28-21(19)15-3-1-2-4-15/h12,14-18,20,30H,1-11,13H2,(H,27,29)(H,25,26,28)/t14?,16?,17?,18-,20-,24-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by HTRF assay


J Med Chem 55: 10652-61 (2012)


Article DOI: 10.1021/jm3013163
BindingDB Entry DOI: 10.7270/Q2BG2Q4S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50400160
PNG
(CHEMBL2179442)
Show SMILES CC(C)Oc1nc(N[C@@H]2CCOC2)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:19.20,wD:26.29,8.7,TLB:27:26:19:23.22.21,18:19:29.25.26:23.22.21,18:19:21:29.26.28,THB:27:26:19.24.23:21,28:26:19:23.22.21,28:22:19:29.25.26,25:24:21:29.26.28,25:26:19.24.23:21,(11.53,-55.4,;10.19,-54.63,;8.86,-55.4,;10.19,-53.09,;8.86,-52.32,;7.52,-53.09,;6.19,-52.32,;4.85,-53.09,;3.52,-52.32,;2.11,-52.94,;1.08,-51.8,;1.85,-50.46,;3.36,-50.79,;6.19,-50.78,;7.52,-50.01,;8.85,-50.77,;10.18,-50,;10.18,-48.46,;11.52,-50.76,;12.85,-49.99,;12.84,-48.24,;11.81,-47.17,;12.46,-45.9,;12.48,-47.34,;13.65,-48.66,;15.06,-48.1,;14.92,-46.47,;16.45,-46.48,;13.88,-45.35,;14.14,-47.69,)|
Show InChI InChI=1S/C22H32N4O4/c1-12(2)30-20-17(10-23-21(26-20)24-16-3-4-29-11-16)19(27)25-18-14-5-13-6-15(18)9-22(28,7-13)8-14/h10,12-16,18,28H,3-9,11H2,1-2H3,(H,25,27)(H,23,24,26)/t13?,14?,15?,16-,18-,22-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of mouse 11beta-HSD1 by HTRF assay


J Med Chem 55: 10652-61 (2012)


Article DOI: 10.1021/jm3013163
BindingDB Entry DOI: 10.7270/Q2BG2Q4S
More data for this
Ligand-Target Pair
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