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Compile Data Set for Download or QSAR

Found 9 hits from Bahauddin Zakariya University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM91690
PNG
(Thiosemicarbazone, 2a)
Show SMILES Fc1ccccc1NS#CN\N=C1/C(=O)Nc2ccccc12
Show InChI InChI=1S/C15H10FN4OS/c16-11-6-2-4-8-13(11)20-22-9-17-19-14-10-5-1-3-7-12(10)18-15(14)21/h1-9H,(H,18,19,21)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 2.06E+4n/an/an/an/an/an/a



Bahauddin Zakariya University



Assay Description
Inhibition assay using urease from jack bean.


J Enzyme Inhib Med Chem 24: 437-46 (2009)


Article DOI: 10.1080/14756360802188420
BindingDB Entry DOI: 10.7270/Q2HH6HPW
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM91693
PNG
(Thiosemicarbazone, 2f)
Show SMILES FC(F)(F)c1cccc(NS#CN\N=C2/C(=O)Nc3ccccc23)c1
Show InChI InChI=1S/C16H10F3N4OS/c17-16(18,19)10-4-3-5-11(8-10)23-25-9-20-22-14-12-6-1-2-7-13(12)21-15(14)24/h1-9H,(H,21,22,24)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
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PC sid
UniChem

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Article
PubMed
n/an/a 2.06E+4n/an/an/an/an/an/a



Bahauddin Zakariya University



Assay Description
Inhibition assay using urease from jack bean.


J Enzyme Inhib Med Chem 24: 437-46 (2009)


Article DOI: 10.1080/14756360802188420
BindingDB Entry DOI: 10.7270/Q2HH6HPW
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)
PDB
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CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 2.10E+4n/an/an/an/an/an/a



Bahauddin Zakariya University



Assay Description
Inhibition assay using urease from jack bean.


J Enzyme Inhib Med Chem 24: 437-46 (2009)


Article DOI: 10.1080/14756360802188420
BindingDB Entry DOI: 10.7270/Q2HH6HPW
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM91697
PNG
(Thiosemicarbazone, 2l)
Show SMILES Clc1cc(Cl)c(NS#CN\N=C2/C(=O)Nc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C15H8Cl3N4OS/c16-8-5-10(17)14(11(18)6-8)22-24-7-19-21-13-9-3-1-2-4-12(9)20-15(13)23/h1-7H,(H,20,21,23)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 2.86E+4n/an/an/an/an/an/a



Bahauddin Zakariya University



Assay Description
Inhibition assay using urease from jack bean.


J Enzyme Inhib Med Chem 24: 437-46 (2009)


Article DOI: 10.1080/14756360802188420
BindingDB Entry DOI: 10.7270/Q2HH6HPW
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM91692
PNG
(Thiosemicarbazone, 2e)
Show SMILES FC(F)(F)c1ccccc1NS#CN\N=C1/C(=O)Nc2ccccc12
Show InChI InChI=1S/C16H10F3N4OS/c17-16(18,19)11-6-2-4-8-13(11)23-25-9-20-22-14-10-5-1-3-7-12(10)21-15(14)24/h1-9H,(H,21,22,24)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 3.31E+4n/an/an/an/an/an/a



Bahauddin Zakariya University



Assay Description
Inhibition assay using urease from jack bean.


J Enzyme Inhib Med Chem 24: 437-46 (2009)


Article DOI: 10.1080/14756360802188420
BindingDB Entry DOI: 10.7270/Q2HH6HPW
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM91696
PNG
(Thiosemicarbazone, 2j)
Show SMILES Fc1cccc(F)c1NS#CN\N=C1/C(=O)Nc2ccccc12
Show InChI InChI=1S/C15H9F2N4OS/c16-10-5-3-6-11(17)14(10)21-23-8-18-20-13-9-4-1-2-7-12(9)19-15(13)22/h1-8H,(H,19,20,22)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.31E+4n/an/an/an/an/an/a



Bahauddin Zakariya University



Assay Description
Inhibition assay using urease from jack bean.


J Enzyme Inhib Med Chem 24: 437-46 (2009)


Article DOI: 10.1080/14756360802188420
BindingDB Entry DOI: 10.7270/Q2HH6HPW
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM91694
PNG
(BDBM91695 | Thiosemicarbazone, 2h)
Show SMILES Fc1ccc(NS#CN\N=C2/C(=O)Nc3ccccc23)c(F)c1
Show InChI InChI=1S/C15H9F2N4OS/c16-9-5-6-13(11(17)7-9)21-23-8-18-20-14-10-3-1-2-4-12(10)19-15(14)22/h1-8H,(H,19,20,22)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.76E+4n/an/an/an/an/an/a



Bahauddin Zakariya University



Assay Description
Inhibition assay using urease from jack bean.


J Enzyme Inhib Med Chem 24: 437-46 (2009)


Article DOI: 10.1080/14756360802188420
BindingDB Entry DOI: 10.7270/Q2HH6HPW
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM91694
PNG
(BDBM91695 | Thiosemicarbazone, 2h)
Show SMILES Fc1ccc(NS#CN\N=C2/C(=O)Nc3ccccc23)c(F)c1
Show InChI InChI=1S/C15H9F2N4OS/c16-9-5-6-13(11(17)7-9)21-23-8-18-20-14-10-3-1-2-4-12(10)19-15(14)22/h1-8H,(H,19,20,22)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.79E+4n/an/an/an/an/an/a



Bahauddin Zakariya University



Assay Description
Inhibition assay using urease from jack bean.


J Enzyme Inhib Med Chem 24: 437-46 (2009)


Article DOI: 10.1080/14756360802188420
BindingDB Entry DOI: 10.7270/Q2HH6HPW
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM91691
PNG
(Thiosemicarbazone, 2b)
Show SMILES Fc1cccc(NS#CN\N=C2/C(=O)Nc3ccccc23)c1
Show InChI InChI=1S/C15H10FN4OS/c16-10-4-3-5-11(8-10)20-22-9-17-19-14-12-6-1-2-7-13(12)18-15(14)21/h1-9H,(H,18,19,21)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.06E+4n/an/an/an/an/an/a



Bahauddin Zakariya University



Assay Description
Inhibition assay using urease from jack bean.


J Enzyme Inhib Med Chem 24: 437-46 (2009)


Article DOI: 10.1080/14756360802188420
BindingDB Entry DOI: 10.7270/Q2HH6HPW
More data for this
Ligand-Target Pair