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BDBM10854 4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(acetamidomethanimidoyl)amino]propyl}-18-hydroxy-16-(1H-imidazol-4-ylmethyl)-3,9,12,15,20-pentaoxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0^{4,8}]icosan-13-yl]butanoic acid::Argadin::CHEMBL445236

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

InChI Key: InChIKey=FOZYKTUSOWWQGR-GHAHJXAMNA-N

Data: 1 KI  3 IC50  8 Kd

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 10854   
Target
(Institution)
LigandTarget
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


(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=1/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+/s2
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PubMed
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)

More data for this
Ligand-Target Pair
Chitinase Mutant (D175A)


(Aspergillus fumigatus)
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=1/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+/s2
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n/an/an/a 3.60E+3n/an/an/a5.525



University of Dundee



Assay Description
Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...


Chem Biol 12: 65-76 (2005)

More data for this
Ligand-Target Pair
Chitinase


(Aspergillus fumigatus)
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=1/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+/s2
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n/an/a 500n/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)

More data for this
Ligand-Target Pair
Chitinase


(Homo sapiens (human))
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=1/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+/s2
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n/an/a 13n/an/an/an/a5.237



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)

More data for this
Ligand-Target Pair
Chitinase


(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=1/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+/s2
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n/an/a 3.40n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Binding affinity to Serratia marcescens chitinase B


Bioorg Med Chem 16: 3565-79 (2008)

More data for this
Ligand-Target Pair
Chitinase Mutant (R301K)


(Aspergillus fumigatus)
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=1/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+/s2
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n/an/an/a 1.02E+3n/an/an/a5.525



University of Dundee



Assay Description
Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...


Chem Biol 12: 65-76 (2005)

More data for this
Ligand-Target Pair
Chitinase Mutant (A217G)


(Aspergillus fumigatus)
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=1/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+/s2
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PubMed
n/an/an/a 2.84E+3n/an/an/a5.525



University of Dundee



Assay Description
Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...


Chem Biol 12: 65-76 (2005)

More data for this
Ligand-Target Pair
Chitinase Mutant (M243A)


(Aspergillus fumigatus)
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=1/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+/s2
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PubMed
n/an/an/a 9.39E+3n/an/an/a5.525



University of Dundee



Assay Description
Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...


Chem Biol 12: 65-76 (2005)

More data for this
Ligand-Target Pair
Chitinase Mutant (T138A)


(Aspergillus fumigatus)
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=1/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+/s2
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PubMed
n/an/an/a 3.04E+3n/an/an/a5.525



University of Dundee



Assay Description
Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...


Chem Biol 12: 65-76 (2005)

More data for this
Ligand-Target Pair
Chitinase Mutant (E322A)


(Aspergillus fumigatus)
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=1/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+/s2
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PubMed
n/an/an/a 2.93E+3n/an/an/a5.525



University of Dundee



Assay Description
Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...


Chem Biol 12: 65-76 (2005)

More data for this
Ligand-Target Pair
Chitinase


(Aspergillus fumigatus)
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=1/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+/s2
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PubMed
n/an/an/a 810n/an/an/a5.525



University of Dundee



Assay Description
Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...


Chem Biol 12: 65-76 (2005)

More data for this
Ligand-Target Pair
Chitinase Mutant (Y245F)


(Aspergillus fumigatus)
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=1/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+/s2
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PubMed
n/an/an/a 5.57E+3n/an/an/a5.525



University of Dundee



Assay Description
Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...


Chem Biol 12: 65-76 (2005)

More data for this
Ligand-Target Pair