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PubMed code 21299227

Compile data set for download or QSAR
Found 25 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339301
PNG
(2-Amino-6-((R)-4-carboxy-4-(didodecylamino)butanam...)
Show SMILES CCCCCCCCCCCCN(CCCCCCCCCCCC)[C@H](CCC(=O)NC(CCCC(N)C(O)=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C36H69N3O7/c1-3-5-7-9-11-13-15-17-19-21-28-39(29-22-20-18-16-14-12-10-8-6-4-2)32(36(45)46)26-27-33(40)38-31(35(43)44)25-23-24-30(37)34(41)42/h30-32H,3-29,37H2,1-2H3,(H,38,40)(H,41,42)(H,43,44)(H,45,46)/t30?,31?,32-/m1/s1
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n/an/an/an/a 0.00150n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339315
PNG
((2R)-2-Dodecanamido-5-oxo-5-((2-oxoazepan-3-yl)ami...)
Show SMILES CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC1CCCCNC1=O)C(O)=O |r|
Show InChI InChI=1S/C23H41N3O5/c1-2-3-4-5-6-7-8-9-10-14-20(27)26-19(23(30)31)15-16-21(28)25-18-13-11-12-17-24-22(18)29/h18-19H,2-17H2,1H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t18?,19-/m1/s1
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n/an/an/an/a 1.73n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339312
PNG
(2-Amino-6-(5-oxo-5-(undecyloxy)pentanamido)heptane...)
Show SMILES CCCCCCCCCCCOC(=O)CCCC(=O)NC(CCCC(N)C(O)=O)C(O)=O
Show InChI InChI=1S/C23H42N2O7/c1-2-3-4-5-6-7-8-9-10-17-32-21(27)16-12-15-20(26)25-19(23(30)31)14-11-13-18(24)22(28)29/h18-19H,2-17,24H2,1H3,(H,25,26)(H,28,29)(H,30,31)
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n/an/an/an/a 0.390n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339314
PNG
((R)-5-((5-Aminopentyl)amino)-2-dodecanamido-5-oxop...)
Show SMILES CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NCCCCCN)C(O)=O |r|
Show InChI InChI=1S/C22H43N3O4/c1-2-3-4-5-6-7-8-9-11-14-21(27)25-19(22(28)29)15-16-20(26)24-18-13-10-12-17-23/h19H,2-18,23H2,1H3,(H,24,26)(H,25,27)(H,28,29)/t19-/m1/s1
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n/an/an/an/a>100n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339295
PNG
(2-Amino-6-((R)-4-carboxy-4-dodecanamidobutanamido)...)
Show SMILES CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC(CCCC(N)C(O)=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C24H43N3O8/c1-2-3-4-5-6-7-8-9-10-14-20(28)27-19(24(34)35)15-16-21(29)26-18(23(32)33)13-11-12-17(25)22(30)31/h17-19H,2-16,25H2,1H3,(H,26,29)(H,27,28)(H,30,31)(H,32,33)(H,34,35)/t17?,18?,19-/m1/s1
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n/an/an/an/a 0.0270n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339305
PNG
(2-Amino-6-((R)-4-amino-5-oxo-5-(undecylamino)penta...)
Show SMILES CCCCCCCCCCCNC(=O)[C@H](N)CCC(=O)NC(CCCC(N)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C23H44N4O6/c1-2-3-4-5-6-7-8-9-10-16-26-21(29)17(24)14-15-20(28)27-19(23(32)33)13-11-12-18(25)22(30)31/h17-19H,2-16,24-25H2,1H3,(H,26,29)(H,27,28)(H,30,31)(H,32,33)/t17-,18?,19?/m1/s1
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n/an/an/an/a 0.826n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339307
PNG
((15R)-10,6-Dibenzyl 15-Ethyl-2,2-dimethyl-4,12,17-...)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]-[#6](-[#7])-[#6](-[#8])=O)-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r|
Show InChI InChI=1S/C24H45N5O7/c1-2-3-4-5-6-7-8-9-10-16-36-23(35)19(29-24(26)27)14-15-20(30)28-18(22(33)34)13-11-12-17(25)21(31)32/h17-19H,2-16,25H2,1H3,(H,28,30)(H,31,32)(H,33,34)(H4,26,27,29)/t17?,18?,19-/m1/s1
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n/an/an/an/a 0.238n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339316
PNG
((R)-6-Amino-2-((R)-4-carboxy-4-dodecanamidobutanam...)
Show SMILES CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@H](CCCCN)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C23H43N3O6/c1-2-3-4-5-6-7-8-9-10-14-20(27)26-19(23(31)32)15-16-21(28)25-18(22(29)30)13-11-12-17-24/h18-19H,2-17,24H2,1H3,(H,25,28)(H,26,27)(H,29,30)(H,31,32)/t18-,19-/m1/s1
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n/an/an/an/a>100n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339310
PNG
((2R)-5-((6-Amino-1,7-diethoxy-1,7-dioxoheptan-2-yl...)
Show SMILES CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC(CCCC(N)C(=O)OCC)C(=O)OCC)C(O)=O |r|
Show InChI InChI=1S/C28H51N3O8/c1-4-7-8-9-10-11-12-13-14-18-24(32)30-22(26(34)35)19-20-25(33)31-23(28(37)39-6-3)17-15-16-21(29)27(36)38-5-2/h21-23H,4-20,29H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t21?,22-,23?/m1/s1
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n/an/an/an/a 0.145n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339298
PNG
(2-Amino-6-((R)-4-carboxy-4-(dodecylamino)butanamid...)
Show SMILES CCCCCCCCCCCCN[C@H](CCC(=O)NC(CCCC(N)C(O)=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C24H45N3O7/c1-2-3-4-5-6-7-8-9-10-11-17-26-19(23(31)32)15-16-21(28)27-20(24(33)34)14-12-13-18(25)22(29)30/h18-20,26H,2-17,25H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)/t18?,19-,20?/m1/s1
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n/an/an/an/a 0.0230n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339300
PNG
(2-Amino-6-((R)-4-carboxy-4-(dihexadecylamino)butan...)
Show SMILES CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)[C@H](CCC(=O)NC(CCCC(N)C(O)=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C44H85N3O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36-47(37-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)40(44(53)54)34-35-41(48)46-39(43(51)52)33-31-32-38(45)42(49)50/h38-40H,3-37,45H2,1-2H3,(H,46,48)(H,49,50)(H,51,52)(H,53,54)/t38?,39?,40-/m1/s1
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n/an/an/an/a 0.120n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339302
PNG
((2R)-5-((4-(2-Amino-4-oxo-4,5-dihydro-1H-imidazol-...)
Show SMILES CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC(CCCc1[nH]c(N)nc1O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C25H43N5O7/c1-2-3-4-5-6-7-8-9-10-14-20(31)28-19(24(36)37)15-16-21(32)27-18(23(34)35)13-11-12-17-22(33)30-25(26)29-17/h18-19,33H,2-16H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H,36,37)(H3,26,29,30)/t18?,19-/m1/s1
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n/an/an/an/a 1.31n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339303
PNG
(2-((R)-4-Carboxy-4-dodecanamidobutanamido)-6-guani...)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]-[#6](\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)-[#6](-[#8])=O)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C25H45N5O8/c1-2-3-4-5-6-7-8-9-10-14-20(31)29-19(24(37)38)15-16-21(32)28-17(22(33)34)12-11-13-18(23(35)36)30-25(26)27/h17-19H,2-16H2,1H3,(H,28,32)(H,29,31)(H,33,34)(H,35,36)(H,37,38)(H4,26,27,30)/t17?,18?,19-/m1/s1
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n/an/an/an/a 0.622n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339311
PNG
(2-Amino-6-(4-dodecanamidobutanamido)heptanedioic A...)
Show SMILES CCCCCCCCCCCC(=O)NCCCC(=O)NC(CCCC(N)C(O)=O)C(O)=O
Show InChI InChI=1S/C23H43N3O6/c1-2-3-4-5-6-7-8-9-10-15-20(27)25-17-12-16-21(28)26-19(23(31)32)14-11-13-18(24)22(29)30/h18-19H,2-17,24H2,1H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
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n/an/an/an/a 0.504n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339313
PNG
(2-((R)-4-Carboxy-4-dodecanamidobutanamido)heptaned...)
Show SMILES CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC(CCCCC(O)=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C24H42N2O8/c1-2-3-4-5-6-7-8-9-10-14-20(27)26-19(24(33)34)16-17-21(28)25-18(23(31)32)13-11-12-15-22(29)30/h18-19H,2-17H2,1H3,(H,25,28)(H,26,27)(H,29,30)(H,31,32)(H,33,34)/t18?,19-/m1/s1
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n/an/an/an/a>100n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339317
PNG
((R)-2-Amino-6-((R)-4-carboxy-4-dodecanamidobutanam...)
Show SMILES CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NCCCC[C@@H](N)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C23H43N3O6/c1-2-3-4-5-6-7-8-9-10-14-21(28)26-19(23(31)32)15-16-20(27)25-17-12-11-13-18(24)22(29)30/h18-19H,2-17,24H2,1H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t18-,19-/m1/s1
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n/an/an/an/a 0.370n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339297
PNG
(2-((R)-4-Carboxy-4-dodecanamidobutanamido)-6-dodec...)
Show SMILES CCCCCCCCCCCC(=O)NC(CCCC(NC(=O)CC[C@@H](NC(=O)CCCCCCCCCCC)C(O)=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C36H65N3O9/c1-3-5-7-9-11-13-15-17-19-24-31(40)37-28(34(43)44)22-21-23-29(35(45)46)38-33(42)27-26-30(36(47)48)39-32(41)25-20-18-16-14-12-10-8-6-4-2/h28-30H,3-27H2,1-2H3,(H,37,40)(H,38,42)(H,39,41)(H,43,44)(H,45,46)(H,47,48)/t28?,29?,30-/m1/s1
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n/an/an/an/a 0.580n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339306
PNG
(2-Amino-6-((R)-4-dodecanamido-5-oxo-5-(undecyloxy)...)
Show SMILES CCCCCCCCCCCOC(=O)[C@@H](CCC(=O)NC(CCCC(N)C(O)=O)C(O)=O)NC(=O)CCCCCCCCCCC |r|
Show InChI InChI=1S/C35H65N3O8/c1-3-5-7-9-11-13-15-17-19-24-31(39)38-30(35(45)46-27-20-18-16-14-12-10-8-6-4-2)25-26-32(40)37-29(34(43)44)23-21-22-28(36)33(41)42/h28-30H,3-27,36H2,1-2H3,(H,37,40)(H,38,39)(H,41,42)(H,43,44)/t28?,29?,30-/m1/s1
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n/an/an/an/a 0.134n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339296
PNG
(2-((R)-4-Amino-4-carboxybutanamido)-6-dodecanamido...)
Show SMILES CCCCCCCCCCCC(=O)NC(CCCC(NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C24H43N3O8/c1-2-3-4-5-6-7-8-9-10-14-20(28)26-18(23(32)33)12-11-13-19(24(34)35)27-21(29)16-15-17(25)22(30)31/h17-19H,2-16,25H2,1H3,(H,26,28)(H,27,29)(H,30,31)(H,32,33)(H,34,35)/t17-,18?,19?/m1/s1
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n/an/an/an/a 0.550n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339304
PNG
(2-Amino-6-((R)-4-amino-5-oxo-5-(undecyloxy)pentana...)
Show SMILES CCCCCCCCCCCOC(=O)[C@H](N)CCC(=O)NC(CCCC(N)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C23H43N3O7/c1-2-3-4-5-6-7-8-9-10-16-33-23(32)18(25)14-15-20(27)26-19(22(30)31)13-11-12-17(24)21(28)29/h17-19H,2-16,24-25H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t17?,18-,19?/m1/s1
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n/an/an/an/a 0.0660n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339318
PNG
((S)-6-Amino-2-((R)-4-carboxy-4-dodecanamidobutanam...)
Show SMILES CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C23H43N3O6/c1-2-3-4-5-6-7-8-9-10-14-20(27)26-19(23(31)32)15-16-21(28)25-18(22(29)30)13-11-12-17-24/h18-19H,2-17,24H2,1H3,(H,25,28)(H,26,27)(H,29,30)(H,31,32)/t18-,19+/m0/s1
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n/an/an/an/a 0.570n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339319
PNG
((S)-2-Amino-6-((R)-4-carboxy-4-dodecanamidobutanam...)
Show SMILES CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NCCCC[C@H](N)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C23H43N3O6/c1-2-3-4-5-6-7-8-9-10-14-21(28)26-19(23(31)32)15-16-20(27)25-17-12-11-13-18(24)22(29)30/h18-19H,2-17,24H2,1H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t18-,19+/m0/s1
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n/an/an/an/a 0.960n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339299
PNG
(2-Amino-6-((R)-4-carboxy-4-(dioctylamino)butanamid...)
Show SMILES CCCCCCCCN(CCCCCCCC)[C@H](CCC(=O)NC(CCCC(N)C(O)=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C28H53N3O7/c1-3-5-7-9-11-13-20-31(21-14-12-10-8-6-4-2)24(28(37)38)18-19-25(32)30-23(27(35)36)17-15-16-22(29)26(33)34/h22-24H,3-21,29H2,1-2H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/t22?,23?,24-/m1/s1
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n/an/an/an/a 0.200n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339309
PNG
(CHEMBL1689707 | Diethyl 2-Amino-6-((R)-4-amino-5-o...)
Show SMILES CCCCCCCCCCCSC(=O)[C@H](N)CCC(=O)NC(CCCC(N)C(=O)OCC)C(=O)OCC |r|
Show InChI InChI=1S/C27H51N3O6S/c1-4-7-8-9-10-11-12-13-14-20-37-27(34)22(29)18-19-24(31)30-23(26(33)36-6-3)17-15-16-21(28)25(32)35-5-2/h21-23H,4-20,28-29H2,1-3H3,(H,30,31)/t21?,22-,23?/m1/s1
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n/an/an/an/a 0.181n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50339308
PNG
(2-Amino-6-((R)-4-dodecanamido-5-ethoxy-5-oxopentan...)
Show SMILES CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC(CCCC(N)C(O)=O)C(O)=O)C(=O)OCC |r|
Show InChI InChI=1S/C26H47N3O8/c1-3-5-6-7-8-9-10-11-12-16-22(30)29-21(26(36)37-4-2)17-18-23(31)28-20(25(34)35)15-13-14-19(27)24(32)33/h19-21H,3-18,27H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)(H,34,35)/t19?,20?,21-/m1/s1
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n/an/an/an/a 0.0690n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis

J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%