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PubMed code 20580138

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
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))		BDBM24797
PNG
((3S,4S)-4-(benzylamino)-3-hydroxy-2,2-dimethyl-2H,...)
Show SMILES CC1(C)OC2=C([C@H](NCc3ccccc3)[C@@H]1O)C(=O)c1ccccc1C2=O |r,c:4|
Show InChI InChI=1S/C22H21NO4/c1-22(2)21(26)17(23-12-13-8-4-3-5-9-13)16-18(24)14-10-6-7-11-15(14)19(25)20(16)27-22/h3-11,17,21,23,26H,12H2,1-2H3/t17-,21-/m0/s1
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PubMed
n/an/a 55n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of 2,3 dioxygenase

Eur J Med Chem 45: 4004-12 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.057
BindingDB Entry DOI: 10.7270/Q2HX1CW5
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM24801
PNG
((3S,4S)-4-(butylamino)-3-hydroxy-2,2-dimethyl-2H,3...)
Show SMILES CCCCN[C@@H]1[C@H](O)C(C)(C)OC2=C1C(=O)c1ccccc1C2=O |r,c:12|
Show InChI InChI=1S/C19H23NO4/c1-4-5-10-20-14-13-15(21)11-8-6-7-9-12(11)16(22)17(13)24-19(2,3)18(14)23/h6-9,14,18,20,23H,4-5,10H2,1-3H3/t14-,18-/m0/s1
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n/an/a 130n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of 2,3 dioxygenase

Eur J Med Chem 45: 4004-12 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.057
BindingDB Entry DOI: 10.7270/Q2HX1CW5
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM24788
PNG
(6-hydroxy-2,2-dimethyl-2H,5H,10H-benzo[g]chromene-...)
Show SMILES CC1(C)OC2=C(C=C1)C(=O)c1c(O)cccc1C2=O |c:4,6|
Show InChI InChI=1S/C15H12O4/c1-15(2)7-6-9-12(17)11-8(4-3-5-10(11)16)13(18)14(9)19-15/h3-7,16H,1-2H3
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n/an/a 190n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of 2,3 dioxygenase

Eur J Med Chem 45: 4004-12 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.057
BindingDB Entry DOI: 10.7270/Q2HX1CW5
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM24803
PNG
((3S,4S)-3-hydroxy-2,2-dimethyl-4-(morpholin-4-yl)-...)
Show SMILES CC1(C)OC2=C([C@@H]([C@@H]1O)N1CCOCC1)C(=O)c1ccccc1C2=O |r,c:4|
Show InChI InChI=1S/C19H21NO5/c1-19(2)18(23)14(20-7-9-24-10-8-20)13-15(21)11-5-3-4-6-12(11)16(22)17(13)25-19/h3-6,14,18,23H,7-10H2,1-2H3/t14-,18-/m0/s1
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n/an/a 360n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of 2,3 dioxygenase

Eur J Med Chem 45: 4004-12 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.057
BindingDB Entry DOI: 10.7270/Q2HX1CW5
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM50326130
PNG
(2-amino-5-(1-(carboxymethylamino)-3-(8-hydroxy-3-m...)
Show SMILES CC1=C(SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(=O)c2c(O)cccc2C1=O |c:1|
Show InChI InChI=1S/C21H23N3O9S/c1-9-17(29)10-3-2-4-13(25)16(10)18(30)19(9)34-8-12(20(31)23-7-15(27)28)24-14(26)6-5-11(22)21(32)33/h2-4,11-12,25H,5-8,22H2,1H3,(H,23,31)(H,24,26)(H,27,28)(H,32,33)
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n/an/a 880n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of 2,3 dioxygenase

Eur J Med Chem 45: 4004-12 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.057
BindingDB Entry DOI: 10.7270/Q2HX1CW5
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM24776
PNG
(1,4-Naphthoquinone | 1,4-Naphthoquinone (5a) | 1,4...)
Show SMILES O=C1C=CC(=O)c2ccccc12 |c:2|
Show InChI InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
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n/an/a 990n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of 2,3 dioxygenase

Eur J Med Chem 45: 4004-12 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.057
BindingDB Entry DOI: 10.7270/Q2HX1CW5
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM24778
PNG
(2-methyl-1,4-dihydronaphthalene-1,4-dione | 2-meth...)
Show SMILES CC1=CC(=O)c2ccccc2C1=O |t:1|
Show InChI InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of 2,3 dioxygenase

Eur J Med Chem 45: 4004-12 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.057
BindingDB Entry DOI: 10.7270/Q2HX1CW5
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM24792
PNG
(8-hydroxy-2,2-dimethyl-2H,5H,10H-benzo[g]chromene-...)
Show SMILES CC1(C)OC2=C(C=C1)C(=O)c1ccc(O)cc1C2=O |c:4,6|
Show InChI InChI=1S/C15H12O4/c1-15(2)6-5-10-12(17)9-4-3-8(16)7-11(9)13(18)14(10)19-15/h3-7,16H,1-2H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of 2,3 dioxygenase

Eur J Med Chem 45: 4004-12 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.057
BindingDB Entry DOI: 10.7270/Q2HX1CW5
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM24795
PNG
(9-methoxy-2,2-dimethyl-2H,5H,10H-benzo[g]chromene-...)
Show SMILES COc1cccc2C(=O)C3=C(OC(C)(C)C=C3)C(=O)c12 |c:15,t:9|
Show InChI InChI=1S/C16H14O4/c1-16(2)8-7-10-13(17)9-5-4-6-11(19-3)12(9)14(18)15(10)20-16/h4-8H,1-3H3
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n/an/a 2.92E+3n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of 2,3 dioxygenase

Eur J Med Chem 45: 4004-12 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.057
BindingDB Entry DOI: 10.7270/Q2HX1CW5
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM24805
PNG
((3S,4S)-3-hydroxy-4-methoxy-2,2-dimethyl-2H,3H,4H,...)
Show SMILES CO[C@@H]1[C@H](O)C(C)(C)OC2=C1C(=O)c1ccccc1C2=O |r,c:9|
Show InChI InChI=1S/C16H16O5/c1-16(2)15(19)14(20-3)10-11(17)8-6-4-5-7-9(8)12(18)13(10)21-16/h4-7,14-15,19H,1-3H3/t14-,15-/m0/s1
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n/an/a 3.96E+3n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of 2,3 dioxygenase

Eur J Med Chem 45: 4004-12 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.057
BindingDB Entry DOI: 10.7270/Q2HX1CW5
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM24796
PNG
((11S,13S)-14,14-dimethyl-12,15-dioxatetracyclo[8.5...)
Show SMILES CC1(C)OC2=C([C@@H]3O[C@H]13)C(=O)c1ccccc1C2=O |r,c:4|
Show InChI InChI=1S/C15H12O4/c1-15(2)14-13(18-14)9-10(16)7-5-3-4-6-8(7)11(17)12(9)19-15/h3-6,13-14H,1-2H3/t13-,14-/m0/s1
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n/an/a 4.95E+3n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of 2,3 dioxygenase

Eur J Med Chem 45: 4004-12 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.057
BindingDB Entry DOI: 10.7270/Q2HX1CW5
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM24678
PNG
(4-fluoro-2-(1H-pyrazol-3-yl)phenol | pyrazole, 31)
Show SMILES Oc1ccc(F)cc1-c1cc[nH]n1
Show InChI InChI=1S/C9H7FN2O/c10-6-1-2-9(13)7(5-6)8-3-4-11-12-8/h1-5,13H,(H,11,12)
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n/an/a 2.60E+4n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of 2,3 dioxygenase

Eur J Med Chem 45: 4004-12 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.057
BindingDB Entry DOI: 10.7270/Q2HX1CW5
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM24668
PNG
(4-[2-(methylsulfanyl)phenyl]-1H-imidazole | 4-[2-(...)
Show SMILES CSc1ccccc1-c1c[nH]cn1
Show InChI InChI=1S/C10H10N2S/c1-13-10-5-3-2-4-8(10)9-6-11-7-12-9/h2-7H,1H3,(H,11,12)
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n/an/a 3.80E+4n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of 2,3 dioxygenase

Eur J Med Chem 45: 4004-12 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.057
BindingDB Entry DOI: 10.7270/Q2HX1CW5
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM24670
PNG
(4-[3-(methylsulfanyl)phenyl]-1H-imidazole | 4-[3-(...)
Show SMILES CSc1cccc(c1)-c1c[nH]cn1
Show InChI InChI=1S/C10H10N2S/c1-13-9-4-2-3-8(5-9)10-6-11-7-12-10/h2-7H,1H3,(H,11,12)
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n/an/a 7.30E+4n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of 2,3 dioxygenase

Eur J Med Chem 45: 4004-12 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.057
BindingDB Entry DOI: 10.7270/Q2HX1CW5
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM24672
PNG
(4-(2-fluorophenyl)-1H-imidazole | 4-(2-fluoropheny...)
Show SMILES Fc1ccccc1-c1c[nH]cn1
Show InChI InChI=1S/C9H7FN2/c10-8-4-2-1-3-7(8)9-5-11-6-12-9/h1-6H,(H,11,12)
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n/an/a 1.79E+5n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of 2,3 dioxygenase

Eur J Med Chem 45: 4004-12 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.057
BindingDB Entry DOI: 10.7270/Q2HX1CW5
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM24681
PNG
(4-(thiophen-2-yl)-1H-imidazole | 4-thiophen-2-yl-1...)
Show SMILES c1csc(c1)-c1c[nH]cn1
Show InChI InChI=1S/C7H6N2S/c1-2-7(10-3-1)6-4-8-5-9-6/h1-5H,(H,8,9)
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n/an/a 4.22E+5n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of 2,3 dioxygenase

Eur J Med Chem 45: 4004-12 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.057
BindingDB Entry DOI: 10.7270/Q2HX1CW5
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM24676
PNG
(3-(1H-imidazol-4-yl)benzaldehyde | 3-(1H-imidazol-...)
Show SMILES O=Cc1cccc(c1)-c1c[nH]cn1
Show InChI InChI=1S/C10H8N2O/c13-6-8-2-1-3-9(4-8)10-5-11-7-12-10/h1-7H,(H,11,12)
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n/an/a 8.25E+5n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibition of 2,3 dioxygenase

Eur J Med Chem 45: 4004-12 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.057
BindingDB Entry DOI: 10.7270/Q2HX1CW5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%