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Compile Data Set for Download or QSAR

Found 5 hits from Department of Applied Biological Chemistry, University of Tokyo, Japan. asakuda@hongo.ecc.u-tokyo.ac.jp   
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
Chitinase


(Homo sapiens (human))
BDBM50214358
PNG
(CHEMBL318258)
Show SMILES CN(C)C1=NC2C(O)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4NC(C)=O)C(O)C3NC(C)=O)C(CO)C2O1
Show InChI InChI=1S/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 0.0100n/an/an/an/an/an/a



Department of Applied Biological Chemistry, University of Tokyo, Japan. asakuda@hongo.ecc.u-tokyo.ac.jp

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against Trichoderma Chitinase


Bioorg Med Chem Lett 8: 2987-90 (1998)


Article DOI: 10.1016/s0960-894x(98)00542-3
More data for this
Ligand-Target Pair
Chitinase


(Homo sapiens (human))
BDBM50214361
PNG
(CHEMBL415389)
Show SMILES CN(C)C1=NC2C(O)C(OC3OC(CO)C(OC(OC(CO)\C=N\NC(=O)CCCCCNC(=O)CCCCC4SC[C@@H]5NC(=O)N[C@H]45)C(NC(C)=O)\C=N\NC(=O)CCCCCNC(=O)CCCCC4SC[C@@H]5NC(=O)N[C@H]45)C(O)C3NC(C)=O)C(CO)C2O1
Show InChI InChI=1S/C57H94N14O18S2/c1-30(75)62-34(24-61-70-43(80)20-8-6-14-22-59-41(78)18-12-10-16-39-45-36(29-91-39)65-56(84)67-45)53(85-32(25-72)23-60-69-42(79)19-7-5-13-21-58-40(77)17-11-9-15-38-44-35(28-90-38)64-55(83)66-44)88-52-37(27-74)86-54(47(49(52)82)63-31(2)76)87-51-33(26-73)50-46(48(51)81)68-57(89-50)71(3)4/h23-24,32-39,44-54,72-74,81-82H,5-22,25-29H2,1-4H3,(H,58,77)(H,59,78)(H,62,75)(H,63,76)(H,69,79)(H,70,80)(H2,64,66,83)(H2,65,67,84)/b60-23+,61-24+/t32?,33?,34?,35-,36-,37?,38?,39?,44-,45-,46?,47?,48?,49?,50?,51?,52?,53?,54?/m0/s1
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Article
PubMed
n/an/a 0.0100n/an/an/an/an/an/a



Department of Applied Biological Chemistry, University of Tokyo, Japan. asakuda@hongo.ecc.u-tokyo.ac.jp

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against Trichoderma Chitinase


Bioorg Med Chem Lett 8: 2987-90 (1998)


Article DOI: 10.1016/s0960-894x(98)00542-3
More data for this
Ligand-Target Pair
Chitinase


(Homo sapiens (human))
BDBM50214357
PNG
(CHEMBL319102)
Show SMILES CN(C)C1=NC2C(O)C(OC3OC(CO)C(OC(OC(CO)CO)C(NC(C)=O)\C=N\NC(=O)CCCCCNC(=O)CCCCC4SC[C@H]5NC(=O)N[C@@H]45)C(O)C3NC(C)=O)C(CO)C2O1
Show InChI InChI=1S/C41H69N9O16S/c1-20(55)44-24(14-43-49-29(58)12-6-5-9-13-42-28(57)11-8-7-10-27-30-25(19-67-27)46-40(61)47-30)38(62-22(15-51)16-52)65-37-26(18-54)63-39(32(34(37)60)45-21(2)56)64-36-23(17-53)35-31(33(36)59)48-41(66-35)50(3)4/h14,22-27,30-39,51-54,59-60H,5-13,15-19H2,1-4H3,(H,42,57)(H,44,55)(H,45,56)(H,49,58)(H2,46,47,61)/b43-14+/t23?,24?,25-,26?,27?,30-,31?,32?,33?,34?,35?,36?,37?,38?,39?/m1/s1
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Article
PubMed
n/an/a 0.0400n/an/an/an/an/an/a



Department of Applied Biological Chemistry, University of Tokyo, Japan. asakuda@hongo.ecc.u-tokyo.ac.jp

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against Trichoderma Chitinase


Bioorg Med Chem Lett 8: 2987-90 (1998)


Article DOI: 10.1016/s0960-894x(98)00542-3
More data for this
Ligand-Target Pair
Chitinase


(Homo sapiens (human))
BDBM50214360
PNG
(CHEMBL327266)
Show SMILES CN(C)C1=NC2C(O)C(OC3OC(CO)C(OC(OC(CO)C=O)C(NC(C)=O)\C=N\NC(=O)CCCCCNC(=O)CCCCC4SC[C@H]5NC(=O)N[C@@H]45)C(O)C3NC(C)=O)C(CO)C2O1
Show InChI InChI=1S/C41H67N9O16S/c1-20(55)44-24(14-43-49-29(58)12-6-5-9-13-42-28(57)11-8-7-10-27-30-25(19-67-27)46-40(61)47-30)38(62-22(15-51)16-52)65-37-26(18-54)63-39(32(34(37)60)45-21(2)56)64-36-23(17-53)35-31(33(36)59)48-41(66-35)50(3)4/h14-15,22-27,30-39,52-54,59-60H,5-13,16-19H2,1-4H3,(H,42,57)(H,44,55)(H,45,56)(H,49,58)(H2,46,47,61)/b43-14+/t22?,23?,24?,25-,26?,27?,30-,31?,32?,33?,34?,35?,36?,37?,38?,39?/m1/s1
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Patents


Similars

Article
PubMed
n/an/a 0.0400n/an/an/an/an/an/a



Department of Applied Biological Chemistry, University of Tokyo, Japan. asakuda@hongo.ecc.u-tokyo.ac.jp

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against Trichoderma Chitinase


Bioorg Med Chem Lett 8: 2987-90 (1998)


Article DOI: 10.1016/s0960-894x(98)00542-3
More data for this
Ligand-Target Pair
Chitinase


(Homo sapiens (human))
BDBM50214359
PNG
(CHEMBL103401)
Show SMILES CN(C)C1=NC2C(O)C(OC3OC(CO)C(OC(OC(CO)CO)C(CO)NC(C)=O)C(O)C3NC(C)=O)C(CO)C2O1
Show InChI InChI=1S/C25H44N4O14/c1-10(35)26-14(8-33)23(39-12(5-30)6-31)42-22-15(9-34)40-24(17(19(22)38)27-11(2)36)41-21-13(7-32)20-16(18(21)37)28-25(43-20)29(3)4/h12-24,30-34,37-38H,5-9H2,1-4H3,(H,26,35)(H,27,36)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0500n/an/an/an/an/an/a



Department of Applied Biological Chemistry, University of Tokyo, Japan. asakuda@hongo.ecc.u-tokyo.ac.jp

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against Trichoderma Chitinase


Bioorg Med Chem Lett 8: 2987-90 (1998)


Article DOI: 10.1016/s0960-894x(98)00542-3
More data for this
Ligand-Target Pair