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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with Target = 'Acidic mammalian chitinase (AMCase)'   
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
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM50331851
PNG
(Allosamidin | CHEMBL1230997)
Show SMILES CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H]3NC(C)=O)[C@@H](CO)[C@@H]2O1
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)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of human chitinase


Citation and Details
More data for this
Ligand-Target Pair
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM50378795
PNG
(CHEMBL1215473)
Show SMILES Nc1nnc([nH]1)N1CCN(CCOc2ccc(Br)cc2)CC1
Show InChI InChI=1S/C14H19BrN6O/c15-11-1-3-12(4-2-11)22-10-9-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-10H2,(H3,16,17,18,19)
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n/an/a 210n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of acidic mammalian chitinase after 60 mins


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM72759
PNG
(2-methyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-...)
Show SMILES Cc1[nH]c2ccccc2c1CN1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C19H22N4/c1-15-17(16-6-2-3-7-18(16)21-15)14-22-10-12-23(13-11-22)19-8-4-5-9-20-19/h2-9,21H,10-14H2,1H3
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n/an/a 700n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of acidic mammalian chitinase after 60 mins


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM81509
PNG
(Bisdionin F)
Show SMILES Cn1cnc2n(C)c(=O)n(CCCn3c(=O)n(C)c4nc[nH]c4c3=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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420 -37.9 920n/an/an/an/a5.237



University of Edinburgh



Assay Description
Chitnase inhibition by bisdionin compounds.


Citation and Details
More data for this
Ligand-Target Pair
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM50438378
PNG
(CHEMBL2413400)
Show SMILES CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NNC(N)=S)cc1
Show InChI InChI=1S/C19H21N5O2S/c1-24(2)15-10-8-13(9-11-15)12-16(18(26)22-23-19(20)27)21-17(25)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,21,25)(H,22,26)(H3,20,23,27)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged recombinant human acidic mammalian chitinase expressed in Escherichia coli Rosetta-gami 2 (DE3) using 4MU-(GlcNAc)2 as subst...


Citation and Details
More data for this
Ligand-Target Pair
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
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
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n/an/a 4.50E+3n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of human acidic mammalian chitinase


Citation and Details
More data for this
Ligand-Target Pair
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM50378796
PNG
(CHEMBL1215544)
Show SMILES NC(=N)N1CCN(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C11H15ClN4/c12-9-1-3-10(4-2-9)15-5-7-16(8-6-15)11(13)14/h1-4H,5-8H2,(H3,13,14)
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n/an/a 1.30E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of acidic mammalian chitinase after 60 mins


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM50438377
PNG
(CHEMBL2413401)
Show SMILES NC(NN=Cc1ccco1)=NN=Cc1ccco1
Show InChI InChI=1S/C11H11N5O2/c12-11(15-13-7-9-3-1-5-17-9)16-14-8-10-4-2-6-18-10/h1-8H,(H3,12,15,16)
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n/an/a 1.50E+4n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged recombinant human acidic mammalian chitinase expressed in Escherichia coli Rosetta-gami 2 (DE3) using 4MU-(GlcNAc)2 as subst...


Citation and Details
More data for this
Ligand-Target Pair
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM81508
PNG
(Bisdionin C)
Show SMILES Cn1cnc2n(C)c(=O)n(CCCn3c(=O)n(C)c4ncn(C)c4c3=O)c(=O)c12
Show InChI InChI=1S/C17H20N8O4/c1-20-8-18-12-10(20)14(26)24(16(28)22(12)3)6-5-7-25-15(27)11-13(19-9-21(11)2)23(4)17(25)29/h8-9H,5-7H2,1-4H3
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n/an/a 2.00E+4n/an/an/an/a5.237



University of Edinburgh



Assay Description
Chitnase inhibition by bisdionin compounds.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM50378797
PNG
(CHEMBL1215545)
Show SMILES CCNC(=O)c1cccnc1N1CCN(C)CC1
Show InChI InChI=1S/C13H20N4O/c1-3-14-13(18)11-5-4-6-15-12(11)17-9-7-16(2)8-10-17/h4-6H,3,7-10H2,1-2H3,(H,14,18)
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n/an/a 2.20E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of acidic mammalian chitinase after 60 mins


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM50438376
PNG
(CHEMBL1541768)
Show SMILES CNC(=S)NNC(=O)c1oc2nc(cc(C)c2c1N)-c1ccccc1
Show InChI InChI=1S/C17H17N5O2S/c1-9-8-11(10-6-4-3-5-7-10)20-16-12(9)13(18)14(24-16)15(23)21-22-17(25)19-2/h3-8H,18H2,1-2H3,(H,21,23)(H2,19,22,25)
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n/an/a 3.00E+4n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged recombinant human acidic mammalian chitinase expressed in Escherichia coli Rosetta-gami 2 (DE3) using 4MU-(GlcNAc)2 as subst...


Citation and Details
More data for this
Ligand-Target Pair
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM50438375
PNG
(CHEMBL2413402)
Show SMILES CCC(=O)NC(=S)Nc1ccc2oc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C17H15N3O2S/c1-2-15(21)20-17(23)18-12-8-9-14-13(10-12)19-16(22-14)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H2,18,20,21,23)
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n/an/a 4.00E+4n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged recombinant human acidic mammalian chitinase expressed in Escherichia coli Rosetta-gami 2 (DE3) using 4MU-(GlcNAc)2 as subst...


Citation and Details
More data for this
Ligand-Target Pair
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM50438374
PNG
(CHEMBL2413403)
Show SMILES Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=C)cc2)no1
Show InChI InChI=1S/C14H14N4O4S2/c1-3-13(19)16-14(23)15-10-4-6-11(7-5-10)24(20,21)18-12-8-9(2)22-17-12/h3-8H,1H2,2H3,(H,17,18)(H2,15,16,19,23)
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n/an/a 8.00E+4n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged recombinant human acidic mammalian chitinase expressed in Escherichia coli Rosetta-gami 2 (DE3) using 4MU-(GlcNAc)2 as subst...


Citation and Details
More data for this
Ligand-Target Pair
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM50438372
PNG
(CHEMBL2413405)
Show SMILES COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C3CC3)cc2)nc(OC)n1
Show InChI InChI=1S/C17H19N5O5S2/c1-26-14-9-13(19-16(20-14)27-2)22-29(24,25)12-7-5-11(6-8-12)18-17(28)21-15(23)10-3-4-10/h5-10H,3-4H2,1-2H3,(H,19,20,22)(H2,18,21,23,28)
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n/an/a 1.00E+5n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged recombinant human acidic mammalian chitinase expressed in Escherichia coli Rosetta-gami 2 (DE3) using 4MU-(GlcNAc)2 as subst...


Citation and Details
More data for this
Ligand-Target Pair
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM50438373
PNG
(CHEMBL2413404)
Show SMILES CCOc1cc([CH+][N-][N-]C(=[SH+])NCC=C)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C13H15N4O4S/c1-3-5-14-13(22)16-15-8-9-6-10(17(19)20)12(18)11(7-9)21-4-2/h3,6-8H,1,4-5H2,2H3,(H2-,14,16,18,22)/q-1/p+1
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n/an/a 1.00E+5n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged recombinant human acidic mammalian chitinase expressed in Escherichia coli Rosetta-gami 2 (DE3) using 4MU-(GlcNAc)2 as subst...


Citation and Details
More data for this
Ligand-Target Pair
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM50027028
PNG
(2-(piperazin-1-yl)nicotinamide | 2-Piperazin-1-yl-...)
Show SMILES NC(=O)c1cccnc1N1CCNCC1
Show InChI InChI=1S/C10H14N4O/c11-9(15)8-2-1-3-13-10(8)14-6-4-12-5-7-14/h1-3,12H,4-7H2,(H2,11,15)
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n/an/a 1.02E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of acidic mammalian chitinase after 60 mins


Citation and Details
More data for this
Ligand-Target Pair
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM39302
PNG
(CHEMBL228792 | MLS000101228 | N-(2-furanylmethyl)-...)
Show SMILES C(Nc1ncnc2nc[nH]c12)c1ccco1
Show InChI InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of human chitinase


Citation and Details
More data for this
Ligand-Target Pair
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of human chitinase


Citation and Details
More data for this
Ligand-Target Pair
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM50331852
PNG
(8-CHLORO-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DI...)
Show SMILES Cn1c2nc(Cl)[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
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n/an/a>2.50E+6n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of human chitinase


Citation and Details
More data for this
Ligand-Target Pair
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM50378796
PNG
(CHEMBL1215544)
Show SMILES NC(=N)N1CCN(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C11H15ClN4/c12-9-1-3-10(4-2-9)15-5-7-16(8-6-15)11(13)14/h1-4H,5-8H2,(H3,13,14)
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n/an/an/a 1.70E+4n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated-acidic mammalian chitinase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM50378795
PNG
(CHEMBL1215473)
Show SMILES Nc1nnc([nH]1)N1CCN(CCOc2ccc(Br)cc2)CC1
Show InChI InChI=1S/C14H19BrN6O/c15-11-1-3-12(4-2-11)22-10-9-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-10H2,(H3,16,17,18,19)
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n/an/an/a 1.69E+3n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated-acidic mammalian chitinase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM50027028
PNG
(2-(piperazin-1-yl)nicotinamide | 2-Piperazin-1-yl-...)
Show SMILES NC(=O)c1cccnc1N1CCNCC1
Show InChI InChI=1S/C10H14N4O/c11-9(15)8-2-1-3-13-10(8)14-6-4-12-5-7-14/h1-3,12H,4-7H2,(H2,11,15)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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CHEMBL
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Article
PubMed
n/an/an/a 1.41E+5n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated-acidic mammalian chitinase


Citation and Details
More data for this
Ligand-Target Pair