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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Chitinase A'   
Target
(Institution)
LigandTarget
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
Chitinase A


(Serratia marcescens)
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
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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PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA


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


(Serratia marcescens)
BDBM50257241
PNG
(CHEMBL506684 | N-Ac-D-Ala-Arg{N-omega-(N-methylcar...)
Show SMILES CNC(=O)NC(N)=NCCC[C@H](NC(=O)[C@@H](C)NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)OCC=C)C(O)=O
Show InChI InChI=1S/C30H44N8O9/c1-6-15-47-24(40)17-22(28(44)45)36-26(42)23(16-20-11-8-7-9-12-20)38(5)27(43)21(35-25(41)18(2)34-19(3)39)13-10-14-33-29(31)37-30(46)32-4/h6-9,11-12,18,21-23H,1,10,13-17H2,2-5H3,(H,34,39)(H,35,41)(H,36,42)(H,44,45)(H4,31,32,33,37,46)/t18-,21+,22+,23+/m1/s1
PDB
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PC cid
PC sid
UniChem

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AffyNet 
Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA


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


(Serratia marcescens)
BDBM50257244
PNG
(CHEMBL522670 | N-Ac-D-Ala-Arg{N-omega-(N-methylcar...)
Show SMILES CNC(=O)NC(N)=NCCC[C@H](NC(=O)[C@@H](C)NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C23H35N7O6/c1-14(27-15(2)31)19(32)28-17(11-8-12-26-22(24)29-23(36)25-3)20(33)30(4)18(21(34)35)13-16-9-6-5-7-10-16/h5-7,9-10,14,17-18H,8,11-13H2,1-4H3,(H,27,31)(H,28,32)(H,34,35)(H4,24,25,26,29,36)/t14-,17+,18+/m1/s1
PDB
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PC sid
UniChem

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Article
PubMed
n/an/a 90n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA


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


(Serratia marcescens)
BDBM50257240
PNG
(CHEMBL450552 | N-Ac-Arg{N-omega-(N-methylcarbanoyl...)
Show SMILES CNC(=O)NC(N)=NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)OCC=C)C(O)=O
Show InChI InChI=1S/C27H39N7O8/c1-5-14-42-22(36)16-20(25(39)40)32-23(37)21(15-18-10-7-6-8-11-18)34(4)24(38)19(31-17(2)35)12-9-13-30-26(28)33-27(41)29-3/h5-8,10-11,19-21H,1,9,12-16H2,2-4H3,(H,31,35)(H,32,37)(H,39,40)(H4,28,29,30,33,41)/t19-,20-,21-/m0/s1
PDB
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PC sid
UniChem

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Article
PubMed
n/an/a 140n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA


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


(Serratia marcescens)
BDBM50257243
PNG
((2S)-2-[[(2S)-2-acetamido-5-[[N-(methylcarbamoyl)c...)
Show SMILES CNC(=O)NC(N)=NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C20H30N6O5/c1-13(27)24-15(10-7-11-23-19(21)25-20(31)22-2)17(28)26(3)16(18(29)30)12-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,24,27)(H,29,30)(H4,21,22,23,25,31)/t15-,16-/m0/s1
PDB
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UniProtKB/SwissProt

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PC sid
PDB
UniChem

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Article
PubMed
n/an/a 750n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA


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


(Serratia marcescens)
BDBM50257242
PNG
(CHEMBL454279 | N-Ac-Asp-D-Ala-Arg{N-omega-(N-methy...)
Show SMILES CNC(=O)NC(N)=NCCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)OCC=C)C(O)=O
Show InChI InChI=1S/C34H49N9O12/c1-6-15-55-27(47)18-24(32(52)53)41-30(50)25(16-21-11-8-7-9-12-21)43(5)31(51)22(13-10-14-37-33(35)42-34(54)36-4)40-28(48)19(2)38-29(49)23(17-26(45)46)39-20(3)44/h6-9,11-12,19,22-25H,1,10,13-18H2,2-5H3,(H,38,49)(H,39,44)(H,40,48)(H,41,50)(H,45,46)(H,52,53)(H4,35,36,37,42,54)/t19-,22+,23+,24+,25+/m1/s1
PDB
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CHEMBL
PC cid
PC sid
UniChem

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AffyNet 
Article
PubMed
n/an/a 1.10E+3n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA


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


(Serratia marcescens)
BDBM50257292
PNG
(CHEMBL492713 | N-Ac-D-Ala-Arg{N-omega-(N-methylcar...)
Show SMILES CNC(=O)NC(N)=NCCC[C@H](NC(=O)[C@@H](C)NC(C)=O)C(O)=O
Show InChI InChI=1S/C13H24N6O5/c1-7(17-8(2)20)10(21)18-9(11(22)23)5-4-6-16-12(14)19-13(24)15-3/h7,9H,4-6H2,1-3H3,(H,17,20)(H,18,21)(H,22,23)(H4,14,15,16,19,24)/t7-,9+/m1/s1
PDB
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PC sid
UniChem

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AffyNet 
Article
PubMed
n/an/a 6.60E+3n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA


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


(Serratia marcescens)
BDBM50257245
PNG
(CHEMBL449892 | N-Ac-Asp-D-Ala-Arg{N-omega-(N-methy...)
Show SMILES CNC(=O)NC(N)=NCCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C27H40N8O9/c1-15(31-23(40)19(14-21(37)38)32-16(2)36)22(39)33-18(11-8-12-30-26(28)34-27(44)29-3)24(41)35(4)20(25(42)43)13-17-9-6-5-7-10-17/h5-7,9-10,15,18-20H,8,11-14H2,1-4H3,(H,31,40)(H,32,36)(H,33,39)(H,37,38)(H,42,43)(H4,28,29,30,34,44)/t15-,18+,19+,20+/m1/s1
PDB
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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 8.40E+3n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA


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


(Serratia marcescens)
BDBM50257246
PNG
(CHEMBL443088 | N-Ac-Arg{N-omega-(N-methylcarbanoyl...)
Show SMILES CNC(=O)NC(N)=NCCC[C@H](NC(C)=O)C(O)=O
Show InChI InChI=1S/C10H19N5O4/c1-6(16)14-7(8(17)18)4-3-5-13-9(11)15-10(19)12-2/h7H,3-5H2,1-2H3,(H,14,16)(H,17,18)(H4,11,12,13,15,19)/t7-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 3.10E+4n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA


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


(Serratia marcescens)
BDBM50257293
PNG
(CHEMBL492714 | N-Ac-Asp-D-Ala-Arg{N-omega-(N-methy...)
Show SMILES CNC(=O)NC(N)=NCCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(O)=O
Show InChI InChI=1S/C17H29N7O8/c1-8(21-14(29)11(7-12(26)27)22-9(2)25)13(28)23-10(15(30)31)5-4-6-20-16(18)24-17(32)19-3/h8,10-11H,4-7H2,1-3H3,(H,21,29)(H,22,25)(H,23,28)(H,26,27)(H,30,31)(H4,18,19,20,24,32)/t8-,10+,11+/m1/s1
PDB
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PC cid
PC sid
UniChem

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AffyNet 
Article
PubMed
n/an/a 3.20E+4n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA


Citation and Details
More data for this
Ligand-Target Pair