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Compile Data Set for Download or QSAR

Found 546 hits with Last Name = 'choi' and Initial = 'e'   
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
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50103880
PNG
(Benzoic acid 8-allyl-2-oxo-2H-chromen-7-yl ester |...)
Show SMILES C=CCc1c(OC(=O)c2ccccc2)ccc2ccc(=O)oc12
Show InChI InChI=1S/C19H14O4/c1-2-6-15-16(22-19(21)14-7-4-3-5-8-14)11-9-13-10-12-17(20)23-18(13)15/h2-5,7-12H,1,6H2
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UniChem
PubMed
n/an/a 0.150n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-alpha-reductase type 1 in cell culture system using LNCaP cells (androgen-sensitive human prostatic cancer cell line)


Bioorg Med Chem Lett 11: 2361-3 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50103879
PNG
(CHEMBL312466 | Phenyl-carbamic acid 8-allyl-2-oxo-...)
Show SMILES C=CCc1c(OC(=O)Nc2ccccc2)ccc2ccc(=O)oc12
Show InChI InChI=1S/C19H15NO4/c1-2-6-15-16(11-9-13-10-12-17(21)24-18(13)15)23-19(22)20-14-7-4-3-5-8-14/h2-5,7-12H,1,6H2,(H,20,22)
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n/an/a 0.200n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL




Bioorg Med Chem Lett 11: 2361-3 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50103881
PNG
(8-Allyl-7-hydroxy-chromen-2-one | CHEMBL77650)
Show SMILES Oc1ccc2ccc(=O)oc2c1CC=C
Show InChI InChI=1S/C12H10O3/c1-2-3-9-10(13)6-4-8-5-7-11(14)15-12(8)9/h2,4-7,13H,1,3H2
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n/an/a 0.200n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-alpha-reductase type 1 in cell culture system using LNCaP cells (androgen-sensitive human prostatic cancer cell line)


Bioorg Med Chem Lett 11: 2361-3 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50103878
PNG
(Acetic acid 8-allyl-2-oxo-2H-chromen-7-yl ester | ...)
Show SMILES CC(=O)Oc1ccc2ccc(=O)oc2c1CC=C
Show InChI InChI=1S/C14H12O4/c1-3-4-11-12(17-9(2)15)7-5-10-6-8-13(16)18-14(10)11/h3,5-8H,1,4H2,2H3
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n/an/a 0.200n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-alpha-reductase type 1 in cell culture system using LNCaP cells (androgen-sensitive human prostatic cancer cell line)


Bioorg Med Chem Lett 11: 2361-3 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50103876
PNG
(7-(1,1-Dimethyl-allyloxy)-chromen-2-one | CHEMBL31...)
Show SMILES CC(C)(Oc1ccc2ccc(=O)oc2c1)C=C
Show InChI InChI=1S/C14H14O3/c1-4-14(2,3)17-11-7-5-10-6-8-13(15)16-12(10)9-11/h4-9H,1H2,2-3H3
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n/an/a 0.300n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL




Bioorg Med Chem Lett 11: 2361-3 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50103877
PNG
(6-Allyl-7-hydroxy-chromen-2-one | CHEMBL76373)
Show SMILES Oc1cc2oc(=O)ccc2cc1CC=C
Show InChI InChI=1S/C12H10O3/c1-2-3-8-6-9-4-5-12(14)15-11(9)7-10(8)13/h2,4-7,13H,1,3H2
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n/an/a 1.70n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-alpha-reductase type 1 in cell culture system using LNCaP cells (androgen-sensitive human prostatic cancer cell line)


Bioorg Med Chem Lett 11: 2361-3 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121552
PNG
(US8729273, 22)
Show SMILES OC(=O)c1ccnc(c1)-c1ccc2n(CC3CC3)cc(C#N)c2c1
Show InChI InChI=1S/C19H15N3O2/c20-9-15-11-22(10-12-1-2-12)18-4-3-13(7-16(15)18)17-8-14(19(23)24)5-6-21-17/h3-8,11-12H,1-2,10H2,(H,23,24)
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n/an/a 2.10n/an/an/an/an/an/a



LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121532
PNG
(US8729273, 2)
Show SMILES OC(=O)c1cnn(c1)-c1ccc2n(CC3CC3)cc(C#N)c2c1
Show InChI InChI=1S/C17H14N4O2/c18-6-12-9-20(8-11-1-2-11)16-4-3-14(5-15(12)16)21-10-13(7-19-21)17(22)23/h3-5,7,9-11H,1-2,8H2,(H,22,23)
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LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50001935
PNG
(CHEMBL3233601)
Show SMILES COc1ccc(cc1)C1=C(C(=O)N(C)C1=O)c1ccc(cc1)S(N)(=O)=O |t:9|
Show InChI InChI=1S/C18H16N2O5S/c1-20-17(21)15(11-3-7-13(25-2)8-4-11)16(18(20)22)12-5-9-14(10-6-12)26(19,23)24/h3-10H,1-2H3,(H2,19,23,24)
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UniChem
Article
PubMed
n/an/a 3.10n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production treated prior to LPS challenge by enzyme immunoassay


Bioorg Med Chem Lett 24: 1958-62 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.074
BindingDB Entry DOI: 10.7270/Q2SN0BGQ
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121531
PNG
(US8729273, 1)
Show SMILES CC(C)n1cc(C#N)c2cc(ccc12)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C16H14N4O2/c1-10(2)19-8-11(6-17)14-5-13(3-4-15(14)19)20-9-12(7-18-20)16(21)22/h3-5,7-10H,1-2H3,(H,21,22)
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n/an/a 3.40n/an/an/an/an/an/a



LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121536
PNG
(US8729273, 6)
Show SMILES COCCn1cc(C#N)c2cc(ccc12)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C16H14N4O3/c1-23-5-4-19-9-11(7-17)14-6-13(2-3-15(14)19)20-10-12(8-18-20)16(21)22/h2-3,6,8-10H,4-5H2,1H3,(H,21,22)
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LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50218783
PNG
(CHEMBL308610)
Show SMILES C=CCc1c(OCc2ccccc2)ccc2ccc(=O)oc12
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Seoul National University

Curated by ChEMBL




Bioorg Med Chem Lett 11: 2361-3 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50218785
PNG
(CHEMBL76687)
Show SMILES CC(C)(Oc1ccc2ccc(=O)oc2c1CC=C)C#C
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Seoul National University

Curated by ChEMBL




Bioorg Med Chem Lett 11: 2361-3 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50218784
PNG
(CHEMBL80175)
Show SMILES COc1ccc2ccc(=O)oc2c1CC=C
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Seoul National University

Curated by ChEMBL




Bioorg Med Chem Lett 11: 2361-3 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121534
PNG
(US8729273, 4)
Show SMILES CC(C)Cn1cc(C#N)c2cc(ccc12)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C17H16N4O2/c1-11(2)8-20-9-12(6-18)15-5-14(3-4-16(15)20)21-10-13(7-19-21)17(22)23/h3-5,7,9-11H,8H2,1-2H3,(H,22,23)
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LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121539
PNG
(US8729273, 9)
Show SMILES OC(=O)c1cnn(c1)-c1ccc2n(cc(C#N)c2c1)C1CCCC1
Show InChI InChI=1S/C18H16N4O2/c19-8-12-10-21(14-3-1-2-4-14)17-6-5-15(7-16(12)17)22-11-13(9-20-22)18(23)24/h5-7,9-11,14H,1-4H2,(H,23,24)
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n/an/a 4.60n/an/an/an/an/an/a



LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121547
PNG
(US8729273, 17)
Show SMILES CC(C)n1cc([N+]([O-])=O)c2cc(ccc12)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C15H14N4O4/c1-9(2)17-8-14(19(22)23)12-5-11(3-4-13(12)17)18-7-10(6-16-18)15(20)21/h3-9H,1-2H3,(H,20,21)
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LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121550
PNG
(US8729273, 20)
Show SMILES CC(C)n1cc(C#N)c2cc(ccc12)-c1ccc(s1)C(O)=O
Show InChI InChI=1S/C17H14N2O2S/c1-10(2)19-9-12(8-18)13-7-11(3-4-14(13)19)15-5-6-16(22-15)17(20)21/h3-7,9-10H,1-2H3,(H,20,21)
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LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121543
PNG
(US8729273, 13)
Show SMILES Cc1nn(cc1C(O)=O)-c1ccc2n(CC3CC3)cc(C#N)c2c1
Show InChI InChI=1S/C18H16N4O2/c1-11-16(18(23)24)10-22(20-11)14-4-5-17-15(6-14)13(7-19)9-21(17)8-12-2-3-12/h4-6,9-10,12H,2-3,8H2,1H3,(H,23,24)
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LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121535
PNG
(US8729273, 5)
Show SMILES CC(C)(C)Cn1cc(C#N)c2cc(ccc12)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C18H18N4O2/c1-18(2,3)11-21-9-12(7-19)15-6-14(4-5-16(15)21)22-10-13(8-20-22)17(23)24/h4-6,8-10H,11H2,1-3H3,(H,23,24)
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LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121559
PNG
(US8729273, 29)
Show SMILES CC(C)c1cc2cc(cc(C#N)c2[nH]1)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C16H14N4O2/c1-9(2)14-5-10-3-13(4-11(6-17)15(10)19-14)20-8-12(7-18-20)16(21)22/h3-5,7-9,19H,1-2H3,(H,21,22)
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LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121540
PNG
(US8729273, 10)
Show SMILES CC(CF)n1cc(C#N)c2cc(ccc12)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C16H13FN4O2/c1-10(5-17)20-8-11(6-18)14-4-13(2-3-15(14)20)21-9-12(7-19-21)16(22)23/h2-4,7-10H,5H2,1H3,(H,22,23)
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LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121541
PNG
(US8729273, 11)
Show SMILES OC(=O)c1cnn(c1)-c1ccc2n(cc(C#N)c2c1)C1CCOC1
Show InChI InChI=1S/C17H14N4O3/c18-6-11-8-20(14-3-4-24-10-14)16-2-1-13(5-15(11)16)21-9-12(7-19-21)17(22)23/h1-2,5,7-9,14H,3-4,10H2,(H,22,23)
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n/an/a 5.40n/an/an/an/an/an/a



LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121533
PNG
(US8729273, 3)
Show SMILES OC(=O)c1cnn(c1)-c1ccc2n(cc(C#N)c2c1)C1CC1
Show InChI InChI=1S/C16H12N4O2/c17-6-10-8-19(12-1-2-12)15-4-3-13(5-14(10)15)20-9-11(7-18-20)16(21)22/h3-5,7-9,12H,1-2H2,(H,21,22)
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LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50001936
PNG
(CHEMBL3233602)
Show SMILES CN1C(=O)C(=C(C1=O)c1ccc(cc1)S(N)(=O)=O)c1ccc(Cl)cc1 |c:4|
Show InChI InChI=1S/C17H13ClN2O4S/c1-20-16(21)14(10-2-6-12(18)7-3-10)15(17(20)22)11-4-8-13(9-5-11)25(19,23)24/h2-9H,1H3,(H2,19,23,24)
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n/an/a 6n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 assessed as decrease in PGH2 production using arachidonic acid as substrate treated with enzyme for 10 mins pri...


Bioorg Med Chem Lett 24: 1958-62 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.074
BindingDB Entry DOI: 10.7270/Q2SN0BGQ
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121554
PNG
(US8729273, 24)
Show SMILES CC(CF)n1cc(C#N)c2cc(ccc12)-c1cc(ccn1)C(O)=O
Show InChI InChI=1S/C18H14FN3O2/c1-11(8-19)22-10-14(9-20)15-6-12(2-3-17(15)22)16-7-13(18(23)24)4-5-21-16/h2-7,10-11H,8H2,1H3,(H,23,24)
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LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121551
PNG
(US8729273, 21)
Show SMILES CC(C)n1cc(C#N)c2cc(ccc12)-c1cc(ccn1)C(O)=O
Show InChI InChI=1S/C18H15N3O2/c1-11(2)21-10-14(9-19)15-7-12(3-4-17(15)21)16-8-13(18(22)23)5-6-20-16/h3-8,10-11H,1-2H3,(H,22,23)
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LG Life Sciences Ltd.

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Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121537
PNG
(US8729273, 7)
Show SMILES CCC(C)n1cc(C#N)c2cc(ccc12)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C17H16N4O2/c1-3-11(2)20-9-12(7-18)15-6-14(4-5-16(15)20)21-10-13(8-19-21)17(22)23/h4-6,8-11H,3H2,1-2H3,(H,22,23)
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LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121538
PNG
(US8729273, 8)
Show SMILES OC(=O)c1cnn(c1)-c1ccc2n(cc(C#N)c2c1)C1CCC1
Show InChI InChI=1S/C17H14N4O2/c18-7-11-9-20(13-2-1-3-13)16-5-4-14(6-15(11)16)21-10-12(8-19-21)17(22)23/h4-6,8-10,13H,1-3H2,(H,22,23)
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LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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n/an/a 7n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production treated prior to LPS challenge by enzyme immunoassay


Bioorg Med Chem Lett 24: 1958-62 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.074
BindingDB Entry DOI: 10.7270/Q2SN0BGQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50001934
PNG
(CHEMBL3233600)
Show SMILES CN1C(=O)C(=C(C1=O)c1ccc(cc1)S(N)(=O)=O)c1ccc(C)cc1 |c:4|
Show InChI InChI=1S/C18H16N2O4S/c1-11-3-5-12(6-4-11)15-16(18(22)20(2)17(15)21)13-7-9-14(10-8-13)25(19,23)24/h3-10H,1-2H3,(H2,19,23,24)
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n/an/a 7.80n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production treated prior to LPS challenge by enzyme immunoassay


Bioorg Med Chem Lett 24: 1958-62 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.074
BindingDB Entry DOI: 10.7270/Q2SN0BGQ
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121555
PNG
(US8729273, 25)
Show SMILES COCCn1cc(C#N)c2cc(ccc12)-c1cc(ccn1)C(O)=O
Show InChI InChI=1S/C18H15N3O3/c1-24-7-6-21-11-14(10-19)15-8-12(2-3-17(15)21)16-9-13(18(22)23)4-5-20-16/h2-5,8-9,11H,6-7H2,1H3,(H,22,23)
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LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50001936
PNG
(CHEMBL3233602)
Show SMILES CN1C(=O)C(=C(C1=O)c1ccc(cc1)S(N)(=O)=O)c1ccc(Cl)cc1 |c:4|
Show InChI InChI=1S/C17H13ClN2O4S/c1-20-16(21)14(10-2-6-12(18)7-3-10)15(17(20)22)11-4-8-13(9-5-11)25(19,23)24/h2-9H,1H3,(H2,19,23,24)
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Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production treated prior to LPS challenge by enzyme immunoassay


Bioorg Med Chem Lett 24: 1958-62 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.074
BindingDB Entry DOI: 10.7270/Q2SN0BGQ
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production treated prior to LPS challenge by enzyme immunoassay


Bioorg Med Chem Lett 24: 1958-62 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.074
BindingDB Entry DOI: 10.7270/Q2SN0BGQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121553
PNG
(US8729273, 23)
Show SMILES OC(=O)c1ccnc(c1)-c1ccc2n(cc(C#N)c2c1)C1CCOC1
Show InChI InChI=1S/C19H15N3O3/c20-9-14-10-22(15-4-6-25-11-15)18-2-1-12(7-16(14)18)17-8-13(19(23)24)3-5-21-17/h1-3,5,7-8,10,15H,4,6,11H2,(H,23,24)
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LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50001933
PNG
(CHEMBL3233599)
Show SMILES CN1C(=O)C(=C(C1=O)c1ccc(cc1)S(N)(=O)=O)c1ccccc1 |c:4|
Show InChI InChI=1S/C17H14N2O4S/c1-19-16(20)14(11-5-3-2-4-6-11)15(17(19)21)12-7-9-13(10-8-12)24(18,22)23/h2-10H,1H3,(H2,18,22,23)
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Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production treated prior to LPS challenge by enzyme immunoassay


Bioorg Med Chem Lett 24: 1958-62 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.074
BindingDB Entry DOI: 10.7270/Q2SN0BGQ
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121557
PNG
(US8729273, 27)
Show SMILES CC(C)n1cc([N+]([O-])=O)c2cc(ccc12)-c1cc(ccn1)C(O)=O
Show InChI InChI=1S/C17H15N3O4/c1-10(2)19-9-16(20(23)24)13-7-11(3-4-15(13)19)14-8-12(17(21)22)5-6-18-14/h3-10H,1-2H3,(H,21,22)
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LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121542
PNG
(US8729273, 12)
Show SMILES CC(C)n1cc(C#N)c2cc(ccc12)-n1cc(C(O)=O)c(C)n1
Show InChI InChI=1S/C17H16N4O2/c1-10(2)20-8-12(7-18)14-6-13(4-5-16(14)20)21-9-15(17(22)23)11(3)19-21/h4-6,8-10H,1-3H3,(H,22,23)
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LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121544
PNG
(US8729273, 14)
Show SMILES COCCn1cc(C#N)c2cc(ccc12)-n1cc(C(O)=O)c(C)n1
Show InChI InChI=1S/C17H16N4O3/c1-11-15(17(22)23)10-21(19-11)13-3-4-16-14(7-13)12(8-18)9-20(16)5-6-24-2/h3-4,7,9-10H,5-6H2,1-2H3,(H,22,23)
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LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121548
PNG
(US8729273, 18)
Show SMILES CC(C)n1cc(C#N)c2cc(ccc12)-n1cnc(n1)C(O)=O
Show InChI InChI=1S/C15H13N5O2/c1-9(2)19-7-10(6-16)12-5-11(3-4-13(12)19)20-8-17-14(18-20)15(21)22/h3-5,7-9H,1-2H3,(H,21,22)
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LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50103875
PNG
(8-Allyl-7-(1,1-dimethyl-allyloxy)-chromen-2-one | ...)
Show SMILES CC(C)(Oc1ccc2ccc(=O)oc2c1CC=C)C=C
Show InChI InChI=1S/C17H18O3/c1-5-7-13-14(20-17(3,4)6-2)10-8-12-9-11-15(18)19-16(12)13/h5-6,8-11H,1-2,7H2,3-4H3
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n/an/a 14n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-alpha-reductase type 1 in cell culture system using LNCaP cells (androgen-sensitive human prostatic cancer cell line)


Bioorg Med Chem Lett 11: 2361-3 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121560
PNG
(US8729273, 30)
Show SMILES COCc1cc2cc(cc(C#N)c2[nH]1)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C15H12N4O3/c1-22-8-12-2-9-3-13(4-10(5-16)14(9)18-12)19-7-11(6-17-19)15(20)21/h2-4,6-7,18H,8H2,1H3,(H,20,21)
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LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50334788
PNG
((17beta-(N-tert-butylcarbamoyl)-4-aza-5alpha-andro...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C |r,c:18|
Show InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
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Seoul National University

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-alpha-reductase type 1 in cell culture system using LNCaP cells (androgen-sensitive human prostatic cancer cell line)


Bioorg Med Chem Lett 11: 2361-3 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50218789
PNG
(CHEMBL77117)
Show SMILES OCCOc1ccc2ccc(=O)oc2c1CC=C
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Seoul National University

Curated by ChEMBL




Bioorg Med Chem Lett 11: 2361-3 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50218788
PNG
(CHEMBL77649)
Show SMILES CC(C)(Oc1ccc2ccc(=O)oc2c1)C#C
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n/an/a>20n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL




Bioorg Med Chem Lett 11: 2361-3 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50218787
PNG
(CHEMBL77167)
Show SMILES CC(=O)COc1ccc2ccc(=O)oc2c1CC=C
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Seoul National University

Curated by ChEMBL




Bioorg Med Chem Lett 11: 2361-3 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50143207
PNG
(CHEMBL308819)
Show SMILES O=c1ccc2ccc(OCC#C)cc2o1
Show InChI InChI=1S/C12H8O3/c1-2-7-14-10-5-3-9-4-6-12(13)15-11(9)8-10/h1,3-6,8H,7H2
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Seoul National University

Curated by ChEMBL




Bioorg Med Chem Lett 11: 2361-3 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50366103
PNG
(CHEMBL432745)
Show SMILES C=CCOc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C12H10O3/c1-2-7-14-10-5-3-9-4-6-12(13)15-11(9)8-10/h2-6,8H,1,7H2
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n/an/a>20n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL




Bioorg Med Chem Lett 11: 2361-3 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50174558
PNG
(7-hydroxy-2H-1-benzopyran-2-one | 7-hydroxy-2H-chr...)
Show SMILES Oc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
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antibodypedia
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Patents

PubMed
n/an/a>20n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL




Bioorg Med Chem Lett 11: 2361-3 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZS9
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM121558
PNG
(US8729273, 28)
Show SMILES OC(=O)c1cnn(c1)-c1cc(C#N)c2[nH]c(cc2c1)-c1ccccc1
Show InChI InChI=1S/C19H12N4O2/c20-9-14-7-16(23-11-15(10-21-23)19(24)25)6-13-8-17(22-18(13)14)12-4-2-1-3-5-12/h1-8,10-11,22H,(H,24,25)
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US Patent
n/an/a 24n/an/an/an/an/an/a



LG Life Sciences Ltd.

US Patent


Assay Description
Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determi...


US Patent US8729273 (2014)


BindingDB Entry DOI: 10.7270/Q2D79937
More data for this
Ligand-Target Pair
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