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Compile Data Set for Download or QSAR

Found 37 hits of ki data for polymerid = 1179,1181,1182,1183,1184,1185,1186,1187,1188,1189,1190,1191,50000922,50003322,50003900   
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
Chitotriosidase-1


(Homo sapiens (Human))
BDBM50541929
PNG
(CHEMBL1738785)
Show SMILES Cn1cnc2n(C)c(=O)n(CCCn3c(=O)n(C)c4[nH]cnc4c3=O)c(=O)c12
Show InChI InChI=1S/C16H18N8O4/c1-20-8-19-12-10(20)14(26)24(16(28)22(12)3)6-4-5-23-13(25)9-11(18-7-17-9)21(2)15(23)27/h7-8H,4-6H2,1-3H3,(H,17,18)
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1.40n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
BDBM50554340
PNG
(CHEMBL4788866)
Show SMILES C[C@H]1CN([C@@H](Cc2ccc(Cl)cc2)CO1)C1CCN(CC1)c1nc(N)n[nH]1 |r|
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17n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full-length C-terminal his-tagged human recombinant CHIT1 catalytic domain (1 to 386 residues) expressed in HEK293F cells assessed as r...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01179
BindingDB Entry DOI: 10.7270/Q2B85CS7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endochitinase B1


(Aspergillus fumigatus)
BDBM50173286
PNG
(5-[3-[amino-(methylcarbamoylamino)methylidene]amin...)
Show SMILES CNC(=O)NC(N)=NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(O)=O)C(O)=O |r,w:7.7|
Show InChI InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18+,19+,20+/m1/s1
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17n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhihitory activity against Chitinase B1 (AfChiB1) using fuorometric assay with 4-methylumbelliferyl-b-D-N,N0-diacetylchitobiose as substrate


Bioorg Med Chem Lett 15: 4717-21 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.068
BindingDB Entry DOI: 10.7270/Q2MS3S9T
More data for this
Ligand-Target Pair
Chitinase B


(Serratia marcescens)
BDBM10854
PNG
(4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(acetamidomethan...)
Show SMILES CC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](Cc2cnc[nH]2)N2[C@H](O)C[C@H](NC(=O)[C@H]3CCCN3C1=O)C2=O |r|
Show InChI InChI=1S/C29H42N10O9/c1-15(40)34-29(30)32-9-3-6-18-27(47)38-10-4-7-20(38)25(45)37-19-12-22(41)39(28(19)48)21(11-16-13-31-14-33-16)26(46)35-17(24(44)36-18)5-2-8-23(42)43/h13-14,17-22,41H,2-12H2,1H3,(H,31,33)(H,35,46)(H,36,44)(H,37,45)(H,42,43)(H3,30,32,34,40)/t17-,18-,19-,20+,21-,22+/m0/s1
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20 -10.9n/an/an/an/an/a5.537



University of Dundee



Assay Description
The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...


Chem Biol 12: 65-76 (2005)


Article DOI: 10.1016/j.chembiol.2004.10.013
BindingDB Entry DOI: 10.7270/Q23F4MV6
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
BDBM50514508
PNG
(CHEMBL4549449)
Show SMILES CC(NC(=O)c1cc2c(nc3ccccn3c2=O)n(Cc2ccccc2)c1=N)c1ccccc1
Show InChI InChI=1S/C27H23N5O2/c1-18(20-12-6-3-7-13-20)29-26(33)21-16-22-25(30-23-14-8-9-15-31(23)27(22)34)32(24(21)28)17-19-10-4-2-5-11-19/h2-16,18,28H,17H2,1H3,(H,29,33)
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49n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CHIT1 catalytic domain overexpressed in Pichia pastoris using 4MU-(GlcNAc)2 as substrate after 30 mins by fluorescence based micr...


J Med Chem 63: 987-1001 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01154
BindingDB Entry DOI: 10.7270/Q2N019W8
More data for this
Ligand-Target Pair
Chitinase B


(Serratia marcescens)
BDBM50514507
PNG
(CHEMBL1583158)
Show SMILES Cc1cccn2c1nc1n(CC3CCCO3)c(=N)c(cc1c2=O)C(=O)NCc1cccnc1
Show InChI InChI=1S/C24H24N6O3/c1-15-5-3-9-29-21(15)28-22-19(24(29)32)11-18(20(25)30(22)14-17-7-4-10-33-17)23(31)27-13-16-6-2-8-26-12-16/h2-3,5-6,8-9,11-12,17,25H,4,7,10,13-14H2,1H3,(H,27,31)
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58n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Inhibition of Serratia marcescens chitinase b catalytic domain overexpressed in Escherichia coli BL21(DE3) cells using 4MU-(GlcNAc)2 as substrate aft...


J Med Chem 63: 987-1001 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01154
BindingDB Entry DOI: 10.7270/Q2N019W8
More data for this
Ligand-Target Pair
Chitinase B


(Serratia marcescens)
BDBM50587858
PNG
(9-O-(Benzoyl)Berberrubine Chloride | CHEMBL1223325)
Show SMILES [Cl-].COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC(=O)c1ccccc1
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150n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116143
BindingDB Entry DOI: 10.7270/Q28G8QN5
More data for this
Ligand-Target Pair
Chitinase B


(Serratia marcescens)
BDBM50587859
PNG
(CHEMBL5180998)
Show SMILES [Cl-].COCCCCC(=O)Oc1c(OC)ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc12
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150n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116143
BindingDB Entry DOI: 10.7270/Q28G8QN5
More data for this
Ligand-Target Pair
Chitinase B


(Serratia marcescens)
BDBM50587857
PNG
(CHEMBL5199149)
Show SMILES [Cl-].COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC(=O)c1ccc(F)nc1
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150n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116143
BindingDB Entry DOI: 10.7270/Q28G8QN5
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
BDBM50243745
PNG
(CHEMBL4076989)
Show SMILES CC(C)CN(CCc1ccc(Cl)cc1)C1CCN(CC1)c1nc(N)n[nH]1
Show InChI InChI=1S/C19H29ClN6/c1-14(2)13-26(10-7-15-3-5-16(20)6-4-15)17-8-11-25(12-9-17)19-22-18(21)23-24-19/h3-6,14,17H,7-13H2,1-2H3,(H3,21,22,23,24)
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312n/an/an/an/an/an/an/an/a



OncoArendi Therapeutics SA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\...


J Med Chem 61: 695-710 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01051
BindingDB Entry DOI: 10.7270/Q2J105J5
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
BDBM50587857
PNG
(CHEMBL5199149)
Show SMILES [Cl-].COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC(=O)c1ccc(F)nc1
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350n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116143
BindingDB Entry DOI: 10.7270/Q28G8QN5
More data for this
Ligand-Target Pair
Chitinase B


(Serratia marcescens)
BDBM50514508
PNG
(CHEMBL4549449)
Show SMILES CC(NC(=O)c1cc2c(nc3ccccn3c2=O)n(Cc2ccccc2)c1=N)c1ccccc1
Show InChI InChI=1S/C27H23N5O2/c1-18(20-12-6-3-7-13-20)29-26(33)21-16-22-25(30-23-14-8-9-15-31(23)27(22)34)32(24(21)28)17-19-10-4-2-5-11-19/h2-16,18,28H,17H2,1H3,(H,29,33)
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410n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Inhibition of Serratia marcescens chitinase b catalytic domain overexpressed in Escherichia coli BL21(DE3) cells using 4MU-(GlcNAc)2 as substrate aft...


J Med Chem 63: 987-1001 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01154
BindingDB Entry DOI: 10.7270/Q2N019W8
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
BDBM50514507
PNG
(CHEMBL1583158)
Show SMILES Cc1cccn2c1nc1n(CC3CCCO3)c(=N)c(cc1c2=O)C(=O)NCc1cccnc1
Show InChI InChI=1S/C24H24N6O3/c1-15-5-3-9-29-21(15)28-22-19(24(29)32)11-18(20(25)30(22)14-17-7-4-10-33-17)23(31)27-13-16-6-2-8-26-12-16/h2-3,5-6,8-9,11-12,17,25H,4,7,10,13-14H2,1H3,(H,27,31)
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1.12E+3n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CHIT1 catalytic domain overexpressed in Pichia pastoris using 4MU-(GlcNAc)2 as substrate after 30 mins by fluorescence based micr...


J Med Chem 63: 987-1001 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01154
BindingDB Entry DOI: 10.7270/Q2N019W8
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
CHEMBL5265903
PNG
PDB
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KEGG

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4.10E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
CHEMBL5280316
PNG
PDB
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KEGG

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5.20E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
CHEMBL5272737
PNG
PDB
MMDB

KEGG

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5.70E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
CHEMBL5288210
PNG
PDB
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KEGG

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6.20E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
1-phosphatidylinositol phosphodiesterase


(Bacillus cereus)
BDBM50555554
PNG
(CHEMBL4751563)
Show SMILES [K;v0+].[#16-]-[#6](=S)-[#8]-[#6]-1-[#6]-[#6]-2-[#6]-[#6]-[#6]-1-[#6]-2
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6.40E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Bacillus cereus phospholipase C by amplex red assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111919
BindingDB Entry DOI: 10.7270/Q2KH0S0K
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
CHEMBL5287414
PNG
PDB
MMDB

KEGG

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6.50E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
CHEMBL5269695
PNG
PDB
MMDB

KEGG

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6.50E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
CHEMBL5289877
PNG
PDB
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KEGG

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6.80E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
1-phosphatidylinositol phosphodiesterase


(Bacillus cereus)
BDBM50555553
PNG
(CHEMBL4764001)
Show SMILES CCCCCOC(=O)CC(CSP([O-])(=O)OCC[N+](C)(C)C)C(=O)OCCCCC
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7.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Bacillus cereus phospholipase C using L-alpha-phosphatidylcholine as substrate by Lineweaver-Burk plot analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111919
BindingDB Entry DOI: 10.7270/Q2KH0S0K
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
CHEMBL5279325
PNG
PDB
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7.40E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
BDBM50254171
PNG
(CHEMBL4069120)
Show SMILES CNC(=O)NC(=N)NCCCCCCCCN1CCCCCCOc2ccccc2CNC(=N)NC1=O
Show InChI InChI=1S/C26H44N8O3/c1-29-25(35)32-23(27)30-16-10-4-2-3-5-11-17-34-18-12-6-7-13-19-37-22-15-9-8-14-21(22)20-31-24(28)33-26(34)36/h8-9,14-15H,2-7,10-13,16-20H2,1H3,(H3,28,31,33,36)(H4,27,29,30,32,35)
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9.90E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
CHEMBL5268683
PNG
PDB
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KEGG

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1.24E+4n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
CHEMBL5270383
PNG
PDB
MMDB

KEGG

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1.24E+4n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
CHEMBL5280623
PNG
PDB
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KEGG

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1.40E+4n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
CHEMBL5270387
PNG
PDB
MMDB

KEGG

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1.40E+4n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
CHEMBL5272989
PNG
PDB
MMDB

KEGG

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1.59E+4n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
CHEMBL5290508
PNG
PDB
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KEGG

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3.14E+4n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Chitinase B


(Serratia marcescens)
BDBM10853
PNG
((2R,5S,8S,11S,15S)-8-benzyl-2,7-dimethyl-5-[3-({[(...)
Show SMILES CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18+,19+,20+/m1/s1
PDB
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MCE
MMDB
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PC sid
PDB
UniChem

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Article
PubMed
3.30E+4 -6.36n/an/an/an/an/a5.537



University of Dundee



Assay Description
The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...


Chem Biol 12: 65-76 (2005)


Article DOI: 10.1016/j.chembiol.2004.10.013
BindingDB Entry DOI: 10.7270/Q23F4MV6
More data for this
Ligand-Target Pair
Endochitinase B1


(Aspergillus fumigatus)
BDBM10850
PNG
(1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...)
Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O
Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
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KEGG

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MMDB
PDB
Article
PubMed
3.70E+4 -6.28 1.26E+5n/an/an/an/a5.537



University of Dundee



Assay Description
The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...


Chem Biol 12: 973-80 (2005)


Article DOI: 10.1016/j.chembiol.2005.07.009
BindingDB Entry DOI: 10.7270/Q2765CJG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Chitotriosidase-1


(Homo sapiens (Human))
CHEMBL5283905
PNG
PDB
MMDB

KEGG

UniProtKB/SwissProt

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antibodypedia
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>5.00E+4n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
CHEMBL5268303
PNG
PDB
MMDB

KEGG

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>5.00E+4n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
CHEMBL5283183
PNG
PDB
MMDB

KEGG

UniProtKB/SwissProt

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antibodypedia
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UniChem
>5.00E+4n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Chitotriosidase-1


(Homo sapiens (Human))
CHEMBL5279201
PNG
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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CHEMBL
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>5.00E+4n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
1-phosphatidylinositol phosphodiesterase


(Bacillus cereus)
BDBM50555552
PNG
(CHEMBL4785156)
Show SMILES ON1CCCCN(O)C1=O
PDB
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7.10E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Bacillus cereus PC-phospholipase C using phosphoryl-choline as substrate by molybdenum blue dye based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111919
BindingDB Entry DOI: 10.7270/Q2KH0S0K
More data for this
Ligand-Target Pair