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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50046336   
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
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106604
PNG
(CHEMBL3600575)
Show SMILES Oc1cc(O)c(\C=N\NC(=O)c2ccc(\C=C3\C(=O)Nc4ccc(Cl)cc34)cc2)c(O)c1
Show InChI InChI=1S/C23H16ClN3O5/c24-14-5-6-19-16(8-14)17(23(32)26-19)7-12-1-3-13(4-2-12)22(31)27-25-11-18-20(29)9-15(28)10-21(18)30/h1-11,28-30H,(H,26,32)(H,27,31)/b17-7+,25-11+
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n/an/a 1.30E+4n/an/an/an/an/an/a



Universiti Teknologi MARA Puncak Alam Campus

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay


Bioorg Med Chem Lett 25: 3285-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.069
BindingDB Entry DOI: 10.7270/Q2GT5PZZ
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106617
PNG
(CHEMBL3600581)
Show SMILES Oc1cc(O)cc(\C=N\NC(=O)c2ccc(\C=C3\C(=O)Nc4ccc(Cl)cc34)cc2)c1
Show InChI InChI=1S/C23H16ClN3O4/c24-16-5-6-21-19(10-16)20(23(31)26-21)9-13-1-3-15(4-2-13)22(30)27-25-12-14-7-17(28)11-18(29)8-14/h1-12,28-29H,(H,26,31)(H,27,30)/b20-9+,25-12+
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n/an/a 1.92E+4n/an/an/an/an/an/a



Universiti Teknologi MARA Puncak Alam Campus

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay


Bioorg Med Chem Lett 25: 3285-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.069
BindingDB Entry DOI: 10.7270/Q2GT5PZZ
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50229993
PNG
(2-thiourea | CHEMBL260876 | Thiocarbamid | Thiohar...)
Show SMILES NC(N)=S
Show InChI InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Universiti Teknologi MARA Puncak Alam Campus

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay


Bioorg Med Chem Lett 25: 3285-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.069
BindingDB Entry DOI: 10.7270/Q2GT5PZZ
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106622
PNG
(CHEMBL3600576)
Show SMILES C\C(=N/NC(=O)c1ccc(\C=C2\C(=O)Nc3ccc(Cl)cc23)cc1)c1c(O)cc(O)cc1O
Show InChI InChI=1S/C24H18ClN3O5/c1-12(22-20(30)10-16(29)11-21(22)31)27-28-23(32)14-4-2-13(3-5-14)8-18-17-9-15(25)6-7-19(17)26-24(18)33/h2-11,29-31H,1H3,(H,26,33)(H,28,32)/b18-8+,27-12+
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n/an/a 3.54E+4n/an/an/an/an/an/a



Universiti Teknologi MARA Puncak Alam Campus

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay


Bioorg Med Chem Lett 25: 3285-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.069
BindingDB Entry DOI: 10.7270/Q2GT5PZZ
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50099857
PNG
(ACETOHYDROXAMIC ACID (AHA) | AHA | Acethydroxamsae...)
Show SMILES CC(=O)NO
Show InChI InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)
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n/an/a 4.20E+4n/an/an/an/an/an/a



Universiti Teknologi MARA Puncak Alam Campus

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay


Bioorg Med Chem Lett 25: 3285-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.069
BindingDB Entry DOI: 10.7270/Q2GT5PZZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106621
PNG
(CHEMBL3600577)
Show SMILES Oc1ccc(\C=N\NC(=O)c2ccc(\C=C3\C(=O)Nc4ccc(Cl)cc34)cc2)c(O)c1
Show InChI InChI=1S/C23H16ClN3O4/c24-16-6-8-20-18(10-16)19(23(31)26-20)9-13-1-3-14(4-2-13)22(30)27-25-12-15-5-7-17(28)11-21(15)29/h1-12,28-29H,(H,26,31)(H,27,30)/b19-9+,25-12+
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n/an/a 4.29E+4n/an/an/an/an/an/a



Universiti Teknologi MARA Puncak Alam Campus

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay


Bioorg Med Chem Lett 25: 3285-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.069
BindingDB Entry DOI: 10.7270/Q2GT5PZZ
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106605
PNG
(CHEMBL3600652)
Show SMILES Cc1ccc(\C=N\NC(=O)c2ccc(\C=C3\C(=O)Nc4ccc(Cl)cc34)cc2)cc1
Show InChI InChI=1S/C24H18ClN3O2/c1-15-2-4-17(5-3-15)14-26-28-23(29)18-8-6-16(7-9-18)12-21-20-13-19(25)10-11-22(20)27-24(21)30/h2-14H,1H3,(H,27,30)(H,28,29)/b21-12+,26-14+
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n/an/a 4.91E+4n/an/an/an/an/an/a



Universiti Teknologi MARA Puncak Alam Campus

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay


Bioorg Med Chem Lett 25: 3285-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.069
BindingDB Entry DOI: 10.7270/Q2GT5PZZ
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106620
PNG
(CHEMBL3600578)
Show SMILES Oc1ccc(O)c(\C=N\NC(=O)c2ccc(\C=C3\C(=O)Nc4ccc(Cl)cc34)cc2)c1
Show InChI InChI=1S/C23H16ClN3O4/c24-16-5-7-20-18(11-16)19(23(31)26-20)9-13-1-3-14(4-2-13)22(30)27-25-12-15-10-17(28)6-8-21(15)29/h1-12,28-29H,(H,26,31)(H,27,30)/b19-9+,25-12+
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n/an/a 5.32E+4n/an/an/an/an/an/a



Universiti Teknologi MARA Puncak Alam Campus

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay


Bioorg Med Chem Lett 25: 3285-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.069
BindingDB Entry DOI: 10.7270/Q2GT5PZZ
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106618
PNG
(CHEMBL3600580)
Show SMILES Oc1ccc(\C=N\NC(=O)c2ccc(\C=C3\C(=O)Nc4ccc(Cl)cc34)cc2)cc1O
Show InChI InChI=1S/C23H16ClN3O4/c24-16-6-7-19-17(11-16)18(23(31)26-19)9-13-1-4-15(5-2-13)22(30)27-25-12-14-3-8-20(28)21(29)10-14/h1-12,28-29H,(H,26,31)(H,27,30)/b18-9+,25-12+
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n/an/a 7.08E+4n/an/an/an/an/an/a



Universiti Teknologi MARA Puncak Alam Campus

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay


Bioorg Med Chem Lett 25: 3285-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.069
BindingDB Entry DOI: 10.7270/Q2GT5PZZ
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106610
PNG
(CHEMBL3600646)
Show SMILES C\C(=N/NC(=O)c1ccc(\C=C2\C(=O)Nc3ccc(Cl)cc23)cc1)c1ccccc1O
Show InChI InChI=1S/C24H18ClN3O3/c1-14(18-4-2-3-5-22(18)29)27-28-23(30)16-8-6-15(7-9-16)12-20-19-13-17(25)10-11-21(19)26-24(20)31/h2-13,29H,1H3,(H,26,31)(H,28,30)/b20-12+,27-14+
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n/an/a 7.18E+4n/an/an/an/an/an/a



Universiti Teknologi MARA Puncak Alam Campus

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay


Bioorg Med Chem Lett 25: 3285-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.069
BindingDB Entry DOI: 10.7270/Q2GT5PZZ
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106608
PNG
(CHEMBL3600648)
Show SMILES COc1ccc(O)c(\C=N\NC(=O)c2ccc(\C=C3\C(=O)Nc4ccc(Cl)cc34)cc2)c1
Show InChI InChI=1S/C24H18ClN3O4/c1-32-18-7-9-22(29)16(11-18)13-26-28-23(30)15-4-2-14(3-5-15)10-20-19-12-17(25)6-8-21(19)27-24(20)31/h2-13,29H,1H3,(H,27,31)(H,28,30)/b20-10+,26-13+
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n/an/a 8.20E+4n/an/an/an/an/an/a



Universiti Teknologi MARA Puncak Alam Campus

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay


Bioorg Med Chem Lett 25: 3285-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.069
BindingDB Entry DOI: 10.7270/Q2GT5PZZ
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106614
PNG
(CHEMBL3600642)
Show SMILES Oc1ccc(\C=N\NC(=O)c2ccc(\C=C3\C(=O)Nc4ccc(Cl)cc34)cc2)cc1
Show InChI InChI=1S/C23H16ClN3O3/c24-17-7-10-21-19(12-17)20(23(30)26-21)11-14-1-5-16(6-2-14)22(29)27-25-13-15-3-8-18(28)9-4-15/h1-13,28H,(H,26,30)(H,27,29)/b20-11+,25-13+
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n/an/a 8.48E+4n/an/an/an/an/an/a



Universiti Teknologi MARA Puncak Alam Campus

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay


Bioorg Med Chem Lett 25: 3285-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.069
BindingDB Entry DOI: 10.7270/Q2GT5PZZ
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106607
PNG
(CHEMBL3600649)
Show SMILES [O-][N+](=O)c1ccc(\C=N\NC(=O)c2ccc(\C=C3\C(=O)Nc4ccc(Cl)cc34)cc2)cc1
Show InChI InChI=1S/C23H15ClN4O4/c24-17-7-10-21-19(12-17)20(23(30)26-21)11-14-1-5-16(6-2-14)22(29)27-25-13-15-3-8-18(9-4-15)28(31)32/h1-13H,(H,26,30)(H,27,29)/b20-11+,25-13+
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n/an/a 9.24E+4n/an/an/an/an/an/a



Universiti Teknologi MARA Puncak Alam Campus

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay


Bioorg Med Chem Lett 25: 3285-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.069
BindingDB Entry DOI: 10.7270/Q2GT5PZZ
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106615
PNG
(CHEMBL3600583)
Show SMILES Oc1cccc(\C=N\NC(=O)c2ccc(\C=C3\C(=O)Nc4ccc(Cl)cc34)cc2)c1
Show InChI InChI=1S/C23H16ClN3O3/c24-17-8-9-21-19(12-17)20(23(30)26-21)11-14-4-6-16(7-5-14)22(29)27-25-13-15-2-1-3-18(28)10-15/h1-13,28H,(H,26,30)(H,27,29)/b20-11+,25-13+
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n/an/a 1.02E+5n/an/an/an/an/an/a



Universiti Teknologi MARA Puncak Alam Campus

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay


Bioorg Med Chem Lett 25: 3285-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.069
BindingDB Entry DOI: 10.7270/Q2GT5PZZ
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106616
PNG
(CHEMBL3600582)
Show SMILES Oc1cccc(\C=N\NC(=O)c2ccc(\C=C3\C(=O)Nc4ccc(Cl)cc34)cc2)c1O
Show InChI InChI=1S/C23H16ClN3O4/c24-16-8-9-19-17(11-16)18(23(31)26-19)10-13-4-6-14(7-5-13)22(30)27-25-12-15-2-1-3-20(28)21(15)29/h1-12,28-29H,(H,26,31)(H,27,30)/b18-10+,25-12+
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n/an/a 1.09E+5n/an/an/an/an/an/a



Universiti Teknologi MARA Puncak Alam Campus

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay


Bioorg Med Chem Lett 25: 3285-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.069
BindingDB Entry DOI: 10.7270/Q2GT5PZZ
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106611
PNG
(CHEMBL3600645)
Show SMILES Clc1ccc(\C=N\NC(=O)c2ccc(\C=C3\C(=O)Nc4ccc(Cl)cc34)cc2)cc1
Show InChI InChI=1S/C23H15Cl2N3O2/c24-17-7-3-15(4-8-17)13-26-28-22(29)16-5-1-14(2-6-16)11-20-19-12-18(25)9-10-21(19)27-23(20)30/h1-13H,(H,27,30)(H,28,29)/b20-11+,26-13+
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n/an/a 1.11E+5n/an/an/an/an/an/a



Universiti Teknologi MARA Puncak Alam Campus

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay


Bioorg Med Chem Lett 25: 3285-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.069
BindingDB Entry DOI: 10.7270/Q2GT5PZZ
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106613
PNG
(CHEMBL3600643)
Show SMILES Oc1ccccc1\C=N\NC(=O)c1ccc(\C=C2\C(=O)Nc3ccc(Cl)cc23)cc1
Show InChI InChI=1S/C23H16ClN3O3/c24-17-9-10-20-18(12-17)19(23(30)26-20)11-14-5-7-15(8-6-14)22(29)27-25-13-16-3-1-2-4-21(16)28/h1-13,28H,(H,26,30)(H,27,29)/b19-11+,25-13+
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n/an/a 1.20E+5n/an/an/an/an/an/a



Universiti Teknologi MARA Puncak Alam Campus

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay


Bioorg Med Chem Lett 25: 3285-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.069
BindingDB Entry DOI: 10.7270/Q2GT5PZZ
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106619
PNG
(CHEMBL3600579)
Show SMILES Oc1cc(O)c(\C=N\NC(=O)c2ccc(\C=C3\C(=O)Nc4ccc(Cl)cc34)cc2)cc1O
Show InChI InChI=1S/C23H16ClN3O5/c24-15-5-6-18-16(9-15)17(23(32)26-18)7-12-1-3-13(4-2-12)22(31)27-25-11-14-8-20(29)21(30)10-19(14)28/h1-11,28-30H,(H,26,32)(H,27,31)/b17-7+,25-11+
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n/an/a 1.26E+5n/an/an/an/an/an/a



Universiti Teknologi MARA Puncak Alam Campus

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay


Bioorg Med Chem Lett 25: 3285-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.069
BindingDB Entry DOI: 10.7270/Q2GT5PZZ
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106612
PNG
(CHEMBL3600644)
Show SMILES COc1ccc(\C=N\NC(=O)c2ccc(\C=C3\C(=O)Nc4ccc(Cl)cc34)cc2)cc1
Show InChI InChI=1S/C24H18ClN3O3/c1-31-19-9-4-16(5-10-19)14-26-28-23(29)17-6-2-15(3-7-17)12-21-20-13-18(25)8-11-22(20)27-24(21)30/h2-14H,1H3,(H,27,30)(H,28,29)/b21-12+,26-14+
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n/an/a 1.44E+5n/an/an/an/an/an/a



Universiti Teknologi MARA Puncak Alam Campus

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay


Bioorg Med Chem Lett 25: 3285-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.069
BindingDB Entry DOI: 10.7270/Q2GT5PZZ
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106609
PNG
(CHEMBL3600647)
Show SMILES COc1ccc(\C=N\NC(=O)c2ccc(\C=C3\C(=O)Nc4ccc(Cl)cc34)cc2)c(O)c1
Show InChI InChI=1S/C24H18ClN3O4/c1-32-18-8-6-16(22(29)12-18)13-26-28-23(30)15-4-2-14(3-5-15)10-20-19-11-17(25)7-9-21(19)27-24(20)31/h2-13,29H,1H3,(H,27,31)(H,28,30)/b20-10+,26-13+
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.45E+5n/an/an/an/an/an/a



Universiti Teknologi MARA Puncak Alam Campus

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay


Bioorg Med Chem Lett 25: 3285-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.069
BindingDB Entry DOI: 10.7270/Q2GT5PZZ
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50106606
PNG
(CHEMBL3600650)
Show SMILES [O-][N+](=O)c1cccc(\C=N\NC(=O)c2ccc(\C=C3\C(=O)Nc4ccc(Cl)cc34)cc2)c1
Show InChI InChI=1S/C23H15ClN4O4/c24-17-8-9-21-19(12-17)20(23(30)26-21)11-14-4-6-16(7-5-14)22(29)27-25-13-15-2-1-3-18(10-15)28(31)32/h1-13H,(H,26,30)(H,27,29)/b20-11+,25-13+
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.49E+5n/an/an/an/an/an/a



Universiti Teknologi MARA Puncak Alam Campus

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Weatherburn assay


Bioorg Med Chem Lett 25: 3285-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.069
BindingDB Entry DOI: 10.7270/Q2GT5PZZ
More data for this
Ligand-Target Pair