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Compile Data Set for Download or QSAR

Found 474 hits with Last Name = 'ma' and Initial = 'wp'   
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))
BDBM50146461
PNG
(CHEMBL3765807)
Show SMILES Cl.NOCc1cccc(Cl)c1
Show InChI InChI=1S/C7H8ClNO.ClH/c8-7-3-1-2-6(4-7)5-10-9;/h1-4H,5,9H2;1H
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154n/an/an/an/an/an/an/an/a



Bryn Mawr College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by Michaelis-Menton...


Eur J Med Chem 108: 564-76 (2016)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50146460
PNG
(CHEMBL3763688)
Show SMILES Cl.NOCc1ccc(I)cc1
Show InChI InChI=1S/C7H8INO.ClH/c8-7-3-1-6(2-4-7)5-10-9;/h1-4H,5,9H2;1H
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164n/an/an/an/an/an/an/an/a



Bryn Mawr College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by Michaelis-Menton...


Eur J Med Chem 108: 564-76 (2016)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50401506
PNG
(CHEMBL2205895)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5c(C[C@]4(C)[C@H]3CC[C@]12C)cnn5-c1ccccc1 |r,t:13|
Show InChI InChI=1S/C33H44N2O2/c1-21(11-16-29(36)37)25-13-14-26-24-12-15-28-31(2,3)30-22(20-34-35(30)23-9-7-6-8-10-23)19-33(28,5)27(24)17-18-32(25,26)4/h6-10,15,20-21,24-27H,11-14,16-19H2,1-5H3,(H,36,37)/t21-,24+,25-,26+,27+,32-,33-/m1/s1
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840n/an/an/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Competitive inhibition of PTP1B by para-nitrophenyl phosphate release assay


Bioorg Med Chem Lett 22: 7237-42 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.040
BindingDB Entry DOI: 10.7270/Q2JH3NCP
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24666
PNG
(4-(1H-imidazol-4-yl)benzene-1-thiol | 4-(1H-imidaz...)
Show SMILES Sc1ccc(cc1)-c1c[nH]cn1
Show InChI InChI=1S/C9H8N2S/c12-8-3-1-7(2-4-8)9-5-10-6-11-9/h1-6,12H,(H,10,11)
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4.80E+3 -31.6 7.70E+3n/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 51: 4968-77 (2008)


Article DOI: 10.1021/jm800512z
BindingDB Entry DOI: 10.7270/Q2154FB1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24665
PNG
(3-(1H-imidazol-4-yl)benzene-1-thiol | 3-(1H-imidaz...)
Show SMILES Sc1cccc(c1)-c1c[nH]cn1
Show InChI InChI=1S/C9H8N2S/c12-8-3-1-2-7(4-8)9-5-10-6-11-9/h1-6,12H,(H,10,11)
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5.30E+3 -31.3 7.60E+3n/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 51: 4968-77 (2008)


Article DOI: 10.1021/jm800512z
BindingDB Entry DOI: 10.7270/Q2154FB1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24663
PNG
(2-(1H-imidazol-4-yl)phenol | 2-(1H-imidazol-4-yl)p...)
Show SMILES Oc1ccccc1-c1c[nH]cn1
Show InChI InChI=1S/C9H8N2O/c12-9-4-2-1-3-7(9)8-5-10-6-11-8/h1-6,12H,(H,10,11)
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8.90E+3 -30.0 4.80E+3n/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 51: 4968-77 (2008)


Article DOI: 10.1021/jm800512z
BindingDB Entry DOI: 10.7270/Q2154FB1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154088
PNG
(7-Bromo-2-(4-hydroxy-phenyl)-benzooxazol-5-ol | 7-...)
Show SMILES Oc1ccc(cc1)-c1nc2cc(O)cc(Br)c2o1
Show InChI InChI=1S/C13H8BrNO3/c14-10-5-9(17)6-11-12(10)18-13(15-11)7-1-3-8(16)4-2-7/h1-6,16-17H
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n/an/a 1.40n/an/an/an/an/an/a



Yantai University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 43: 43-52 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.002
BindingDB Entry DOI: 10.7270/Q2WD40BT
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50242647
PNG
(7-bromo-2-(4-hydroxy-2-(trifluoromethyl)phenyl)ben...)
Show SMILES Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)c(c1)C(F)(F)F
Show InChI InChI=1S/C14H7BrF3NO3/c15-10-4-7(21)5-11-12(10)22-13(19-11)8-2-1-6(20)3-9(8)14(16,17)18/h1-5,20-21H
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n/an/a 1.40n/an/an/an/an/an/a



Yantai University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 43: 43-52 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.002
BindingDB Entry DOI: 10.7270/Q2WD40BT
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154137
PNG
(3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-...)
Show SMILES Oc1ccc2c(noc2c1)-c1ccc2cc(O)ccc2c1
Show InChI InChI=1S/C17H11NO3/c19-13-4-3-10-7-12(2-1-11(10)8-13)17-15-6-5-14(20)9-16(15)21-18-17/h1-9,19-20H
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n/an/a 1.40n/an/an/an/an/an/a



Yantai University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 43: 43-52 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.002
BindingDB Entry DOI: 10.7270/Q2WD40BT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154048
PNG
(3-(5-Hydroxy-naphthalen-1-yl)-benzo[d]isoxazol-6-o...)
Show SMILES Oc1ccc2c(noc2c1)-c1cccc2c(O)cccc12
Show InChI InChI=1S/C17H11NO3/c19-10-7-8-14-16(9-10)21-18-17(14)13-5-1-4-12-11(13)3-2-6-15(12)20/h1-9,19-20H
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n/an/a 1.5n/an/an/an/an/an/a



Yantai University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 43: 43-52 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.002
BindingDB Entry DOI: 10.7270/Q2WD40BT
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM20731
PNG
(4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1...)
Show SMILES Oc1ccc2c(noc2c1)-c1cc(Br)c(O)cc1O
Show InChI InChI=1S/C13H8BrNO4/c14-9-4-8(10(17)5-11(9)18)13-7-2-1-6(16)3-12(7)19-15-13/h1-5,16-18H
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n/an/a 1.80n/an/an/an/an/an/a



Yantai University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 43: 43-52 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.002
BindingDB Entry DOI: 10.7270/Q2WD40BT
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154088
PNG
(7-Bromo-2-(4-hydroxy-phenyl)-benzooxazol-5-ol | 7-...)
Show SMILES Oc1ccc(cc1)-c1nc2cc(O)cc(Br)c2o1
Show InChI InChI=1S/C13H8BrNO3/c14-10-5-9(17)6-11-12(10)18-13(15-11)7-1-3-8(16)4-2-7/h1-6,16-17H
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n/an/a 2n/an/an/an/an/an/a



Yantai University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 43: 43-52 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.002
BindingDB Entry DOI: 10.7270/Q2WD40BT
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM20734
PNG
(4-chloro-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-...)
Show SMILES Oc1ccc2c(noc2c1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C13H8ClNO4/c14-9-4-8(10(17)5-11(9)18)13-7-2-1-6(16)3-12(7)19-15-13/h1-5,16-18H
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n/an/a 2n/an/an/an/an/an/a



Yantai University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 43: 43-52 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.002
BindingDB Entry DOI: 10.7270/Q2WD40BT
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154140
PNG
(2-(2-Fluoro-4-hydroxy-phenyl)-7-vinyl-benzooxazol-...)
Show SMILES Oc1ccc(-c2nc3cc(O)cc(C=C)c3o2)c(F)c1
Show InChI InChI=1S/C15H10FNO3/c1-2-8-5-10(19)7-13-14(8)20-15(17-13)11-4-3-9(18)6-12(11)16/h2-7,18-19H,1H2
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n/an/a 2.20n/an/an/an/an/an/a



Yantai University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 43: 43-52 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.002
BindingDB Entry DOI: 10.7270/Q2WD40BT
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154064
PNG
(2-(2-Fluoro-4-hydroxy-phenyl)-5-hydroxy-benzooxazo...)
Show SMILES Oc1ccc(-c2nc3cc(O)cc(C#N)c3o2)c(F)c1
Show InChI InChI=1S/C14H7FN2O3/c15-11-4-8(18)1-2-10(11)14-17-12-5-9(19)3-7(6-16)13(12)20-14/h1-5,18-19H
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n/an/a 2.40n/an/an/an/an/an/a



Yantai University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 43: 43-52 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.002
BindingDB Entry DOI: 10.7270/Q2WD40BT
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154084
PNG
(7-Bromo-2-(3-fluoro-4-hydroxy-phenyl)-benzooxazol-...)
Show SMILES Oc1cc(Br)c2oc(nc2c1)-c1ccc(O)c(F)c1
Show InChI InChI=1S/C13H7BrFNO3/c14-8-4-7(17)5-10-12(8)19-13(16-10)6-1-2-11(18)9(15)3-6/h1-5,17-18H
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n/an/a 3n/an/an/an/an/an/a



Yantai University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 43: 43-52 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.002
BindingDB Entry DOI: 10.7270/Q2WD40BT
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154135
PNG
(2-(6-Hydroxy-naphthalen-1-yl)-benzooxazol-6-ol | 2...)
Show SMILES Oc1ccc2nc(oc2c1)-c1cccc2cc(O)ccc12
Show InChI InChI=1S/C17H11NO3/c19-11-4-6-13-10(8-11)2-1-3-14(13)17-18-15-7-5-12(20)9-16(15)21-17/h1-9,19-20H
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n/an/a 3n/an/an/an/an/an/a



Yantai University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 43: 43-52 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.002
BindingDB Entry DOI: 10.7270/Q2WD40BT
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154066
PNG
(4-(6-Hydroxy-benzooxazol-2-yl)-benzene-1,3-diol | ...)
Show SMILES Oc1ccc(-c2nc3ccc(O)cc3o2)c(O)c1
Show InChI InChI=1S/C13H9NO4/c15-7-1-3-9(11(17)5-7)13-14-10-4-2-8(16)6-12(10)18-13/h1-6,15-17H
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n/an/a 3n/an/an/an/an/an/a



Yantai University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 43: 43-52 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.002
BindingDB Entry DOI: 10.7270/Q2WD40BT
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154073
PNG
(7-Allyl-2-(2-fluoro-4-hydroxy-phenyl)-benzooxazol-...)
Show SMILES Oc1ccc(-c2nc3cc(O)cc(CC=C)c3o2)c(F)c1
Show InChI InChI=1S/C16H12FNO3/c1-2-3-9-6-11(20)8-14-15(9)21-16(18-14)12-5-4-10(19)7-13(12)17/h2,4-8,19-20H,1,3H2
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Yantai University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 43: 43-52 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.002
BindingDB Entry DOI: 10.7270/Q2WD40BT
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154111
PNG
(3-(4-Hydroxy-2,5-dipropyl-phenyl)-benzo[d]isoxazol...)
Show SMILES CCCc1cc(-c2noc3cc(O)ccc23)c(CCC)cc1O
Show InChI InChI=1S/C19H21NO3/c1-3-5-12-10-17(22)13(6-4-2)9-16(12)19-15-8-7-14(21)11-18(15)23-20-19/h7-11,21-22H,3-6H2,1-2H3
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n/an/a 3.10n/an/an/an/an/an/a



Yantai University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 43: 43-52 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.002
BindingDB Entry DOI: 10.7270/Q2WD40BT
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50242648
PNG
(2-(3-fluoro-4-hydroxyphenyl)-7-(2-fluorovinyl)benz...)
Show SMILES Oc1cc(\C=C\F)c2oc(nc2c1)-c1ccc(O)c(F)c1
Show InChI InChI=1S/C15H9F2NO3/c16-4-3-8-5-10(19)7-12-14(8)21-15(18-12)9-1-2-13(20)11(17)6-9/h1-7,19-20H/b4-3+
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n/an/a 3.20n/an/an/an/an/an/a



Yantai University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 43: 43-52 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.002
BindingDB Entry DOI: 10.7270/Q2WD40BT
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154044
PNG
(2-(4-Hydroxy-phenyl)-7-vinyl-benzooxazol-5-ol | 2-...)
Show SMILES Oc1ccc(cc1)-c1nc2cc(O)cc(C=C)c2o1
Show InChI InChI=1S/C15H11NO3/c1-2-9-7-12(18)8-13-14(9)19-15(16-13)10-3-5-11(17)6-4-10/h2-8,17-18H,1H2
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n/an/a 3.5n/an/an/an/an/an/a



Yantai University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 43: 43-52 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.002
BindingDB Entry DOI: 10.7270/Q2WD40BT
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154119
PNG
(3-(2-Ethyl-4-hydroxy-5-propyl-phenyl)-benzo[d]isox...)
Show SMILES CCCc1cc(-c2noc3cc(O)ccc23)c(CC)cc1O
Show InChI InChI=1S/C18H19NO3/c1-3-5-12-8-15(11(4-2)9-16(12)21)18-14-7-6-13(20)10-17(14)22-19-18/h6-10,20-21H,3-5H2,1-2H3
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n/an/a 3.60n/an/an/an/an/an/a



Yantai University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 43: 43-52 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.002
BindingDB Entry DOI: 10.7270/Q2WD40BT
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154047
PNG
(2-(2,3-Difluoro-4-hydroxy-phenyl)-7-vinyl-benzooxa...)
Show SMILES Oc1cc(C=C)c2oc(nc2c1)-c1ccc(O)c(F)c1F
Show InChI InChI=1S/C15H9F2NO3/c1-2-7-5-8(19)6-10-14(7)21-15(18-10)9-3-4-11(20)13(17)12(9)16/h2-6,19-20H,1H2
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n/an/a 3.70n/an/an/an/an/an/a



Yantai University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 43: 43-52 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.002
BindingDB Entry DOI: 10.7270/Q2WD40BT
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154055
PNG
(2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZO...)
Show SMILES Oc1cc(C=C)c2oc(nc2c1)-c1ccc(O)c(F)c1
Show InChI InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2
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n/an/a 5n/an/an/an/an/an/a



Yantai University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 43: 43-52 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.002
BindingDB Entry DOI: 10.7270/Q2WD40BT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154062
PNG
(2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL...)
Show SMILES Oc1ccc2nc(oc2c1)-c1cccc2c(O)cccc12
Show InChI InChI=1S/C17H11NO3/c19-10-7-8-14-16(9-10)21-17(18-14)13-5-1-4-12-11(13)3-2-6-15(12)20/h1-9,19-20H
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n/an/a 5n/an/an/an/an/an/a



Yantai University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 43: 43-52 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.002
BindingDB Entry DOI: 10.7270/Q2WD40BT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154063
PNG
(4-(6-Hydroxy-benzo[d]isoxazol-3-yl)-6-methyl-benze...)
Show SMILES Cc1cc(-c2noc3cc(O)ccc23)c(O)cc1O
Show InChI InChI=1S/C14H11NO4/c1-7-4-10(12(18)6-11(7)17)14-9-3-2-8(16)5-13(9)19-15-14/h2-6,16-18H,1H3
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n/an/a 5n/an/an/an/an/an/a



Yantai University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 43: 43-52 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.002
BindingDB Entry DOI: 10.7270/Q2WD40BT
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154057
PNG
(2-(4-Hydroxy-phenyl)-benzooxazol-5-ol | 2-(4-hydro...)
Show SMILES Oc1ccc(cc1)-c1nc2cc(O)ccc2o1
Show InChI InChI=1S/C13H9NO3/c15-9-3-1-8(2-4-9)13-14-11-7-10(16)5-6-12(11)17-13/h1-7,15-16H
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n/an/a 6n/an/an/an/an/an/a



Yantai University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 43: 43-52 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.002
BindingDB Entry DOI: 10.7270/Q2WD40BT
More data for this
Ligand-Target Pair
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