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PubMed code 28541685

Compile data set for download or QSAR
Found 60 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 2


(Homo sapiens (Human))		BDBM50239686
PNG
(CHEMBL4097753)
Show SMILES CN(C)c1cccc(Oc2cc3c(NC(=O)[C@@H](CCC(=O)N4CCC(F)CC4)NC3=O)cc2NC(=O)COCc2ccc(cc2)C(F)(F)F)c1 |r|
Show InChI InChI=1S/C35H37F4N5O6/c1-43(2)24-4-3-5-25(16-24)50-30-17-26-28(18-29(30)40-31(45)20-49-19-21-6-8-22(9-7-21)35(37,38)39)42-34(48)27(41-33(26)47)10-11-32(46)44-14-12-23(36)13-15-44/h3-9,16-18,23,27H,10-15,19-20H2,1-2H3,(H,40,45)(H,41,47)(H,42,48)/t27-/m1/s1
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n/an/a 420n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239687
PNG
(CHEMBL4076733)
Show SMILES CN(C)c1cccc(Oc2cc3c(NC(=O)[C@@H](CCC(=O)N4CCC(F)(F)CC4)NC3=O)cc2NC(=O)COCc2ccc(cc2)C(F)(F)F)c1 |r|
Show InChI InChI=1S/C35H36F5N5O6/c1-44(2)23-4-3-5-24(16-23)51-29-17-25-27(18-28(29)41-30(46)20-50-19-21-6-8-22(9-7-21)35(38,39)40)43-33(49)26(42-32(25)48)10-11-31(47)45-14-12-34(36,37)13-15-45/h3-9,16-18,26H,10-15,19-20H2,1-2H3,(H,41,46)(H,42,48)(H,43,49)/t26-/m1/s1
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n/an/a 430n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239686
PNG
(CHEMBL4097753)
Show SMILES CN(C)c1cccc(Oc2cc3c(NC(=O)[C@@H](CCC(=O)N4CCC(F)CC4)NC3=O)cc2NC(=O)COCc2ccc(cc2)C(F)(F)F)c1 |r|
Show InChI InChI=1S/C35H37F4N5O6/c1-43(2)24-4-3-5-25(16-24)50-30-17-26-28(18-29(30)40-31(45)20-49-19-21-6-8-22(9-7-21)35(37,38)39)42-34(48)27(41-33(26)47)10-11-32(46)44-14-12-23(36)13-15-44/h3-9,16-18,23,27H,10-15,19-20H2,1-2H3,(H,40,45)(H,41,47)(H,42,48)/t27-/m1/s1
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n/an/a 580n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239696
PNG
(CHEMBL4067528)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc(Br)cc3)cc2NC1=O |r|
Show InChI InChI=1S/C30H31BrN4O7/c1-35(2)20-5-4-6-21(13-20)42-26-14-22-24(34-30(39)23(33-29(22)38)11-12-28(37)40-3)15-25(26)32-27(36)17-41-16-18-7-9-19(31)10-8-18/h4-10,13-15,23H,11-12,16-17H2,1-3H3,(H,32,36)(H,33,38)(H,34,39)/t23-/m1/s1
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n/an/a 580n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239700
PNG
(CHEMBL4065255)
Show SMILES COC(=O)CC[C@@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc(cc3)C(F)(F)F)cc2NC1=O |r|
Show InChI InChI=1S/C31H31F3N4O7/c1-38(2)20-5-4-6-21(13-20)45-26-14-22-24(37-30(42)23(36-29(22)41)11-12-28(40)43-3)15-25(26)35-27(39)17-44-16-18-7-9-19(10-8-18)31(32,33)34/h4-10,13-15,23H,11-12,16-17H2,1-3H3,(H,35,39)(H,36,41)(H,37,42)/t23-/m0/s1
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n/an/a 580n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239700
PNG
(CHEMBL4065255)
Show SMILES COC(=O)CC[C@@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc(cc3)C(F)(F)F)cc2NC1=O |r|
Show InChI InChI=1S/C31H31F3N4O7/c1-38(2)20-5-4-6-21(13-20)45-26-14-22-24(37-30(42)23(36-29(22)41)11-12-28(40)43-3)15-25(26)35-27(39)17-44-16-18-7-9-19(10-8-18)31(32,33)34/h4-10,13-15,23H,11-12,16-17H2,1-3H3,(H,35,39)(H,36,41)(H,37,42)/t23-/m0/s1
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n/an/a 590n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239701
PNG
(CHEMBL4103835)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc(Cl)cc3)cc2NC1=O |r|
Show InChI InChI=1S/C30H31ClN4O7/c1-35(2)20-5-4-6-21(13-20)42-26-14-22-24(34-30(39)23(33-29(22)38)11-12-28(37)40-3)15-25(26)32-27(36)17-41-16-18-7-9-19(31)10-8-18/h4-10,13-15,23H,11-12,16-17H2,1-3H3,(H,32,36)(H,33,38)(H,34,39)/t23-/m1/s1
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n/an/a 610n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239687
PNG
(CHEMBL4076733)
Show SMILES CN(C)c1cccc(Oc2cc3c(NC(=O)[C@@H](CCC(=O)N4CCC(F)(F)CC4)NC3=O)cc2NC(=O)COCc2ccc(cc2)C(F)(F)F)c1 |r|
Show InChI InChI=1S/C35H36F5N5O6/c1-44(2)23-4-3-5-24(16-23)51-29-17-25-27(18-28(29)41-30(46)20-50-19-21-6-8-22(9-7-21)35(38,39)40)43-33(49)26(42-32(25)48)10-11-31(47)45-14-12-34(36,37)13-15-45/h3-9,16-18,26H,10-15,19-20H2,1-2H3,(H,41,46)(H,42,48)(H,43,49)/t26-/m1/s1
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n/an/a 810n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239697
PNG
(CHEMBL4087264)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc(cc3)C(F)(F)F)cc2NC1=O |r|
Show InChI InChI=1S/C31H31F3N4O7/c1-38(2)20-5-4-6-21(13-20)45-26-14-22-24(37-30(42)23(36-29(22)41)11-12-28(40)43-3)15-25(26)35-27(39)17-44-16-18-7-9-19(10-8-18)31(32,33)34/h4-10,13-15,23H,11-12,16-17H2,1-3H3,(H,35,39)(H,36,41)(H,37,42)/t23-/m1/s1
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n/an/a 870n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239684
PNG
(CHEMBL4089565)
Show SMILES CN(C)c1cccc(Oc2cc3c(NC(=O)[C@@H](CCC(=O)N4CCCCC4)NC3=O)cc2NC(=O)COCc2ccc(Cl)cc2)c1 |r|
Show InChI InChI=1S/C34H38ClN5O6/c1-39(2)24-7-6-8-25(17-24)46-30-18-26-28(19-29(30)36-31(41)21-45-20-22-9-11-23(35)12-10-22)38-34(44)27(37-33(26)43)13-14-32(42)40-15-4-3-5-16-40/h6-12,17-19,27H,3-5,13-16,20-21H2,1-2H3,(H,36,41)(H,37,43)(H,38,44)/t27-/m1/s1
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n/an/a 900n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239697
PNG
(CHEMBL4087264)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc(cc3)C(F)(F)F)cc2NC1=O |r|
Show InChI InChI=1S/C31H31F3N4O7/c1-38(2)20-5-4-6-21(13-20)45-26-14-22-24(37-30(42)23(36-29(22)41)11-12-28(40)43-3)15-25(26)35-27(39)17-44-16-18-7-9-19(10-8-18)31(32,33)34/h4-10,13-15,23H,11-12,16-17H2,1-3H3,(H,35,39)(H,36,41)(H,37,42)/t23-/m1/s1
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n/an/a 940n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239685
PNG
(CHEMBL4080835)
Show SMILES C[C@@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc(cc3)C(F)(F)F)cc2NC1=O |r|
Show InChI InChI=1S/C28H27F3N4O5/c1-16-26(37)34-22-13-23(33-25(36)15-39-14-17-7-9-18(10-8-17)28(29,30)31)24(12-21(22)27(38)32-16)40-20-6-4-5-19(11-20)35(2)3/h4-13,16H,14-15H2,1-3H3,(H,32,38)(H,33,36)(H,34,37)/t16-/m0/s1
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n/an/a 940n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239694
PNG
(CHEMBL4091963)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3ccc(Cl)c(c3)N(C)C)c(NC(=O)COCc3ccc(Cl)cc3)cc2NC1=O |r|
Show InChI InChI=1S/C30H30Cl2N4O7/c1-36(2)25-12-19(8-9-21(25)32)43-26-13-20-23(35-30(40)22(34-29(20)39)10-11-28(38)41-3)14-24(26)33-27(37)16-42-15-17-4-6-18(31)7-5-17/h4-9,12-14,22H,10-11,15-16H2,1-3H3,(H,33,37)(H,34,39)(H,35,40)/t22-/m1/s1
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n/an/a 1.02E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239684
PNG
(CHEMBL4089565)
Show SMILES CN(C)c1cccc(Oc2cc3c(NC(=O)[C@@H](CCC(=O)N4CCCCC4)NC3=O)cc2NC(=O)COCc2ccc(Cl)cc2)c1 |r|
Show InChI InChI=1S/C34H38ClN5O6/c1-39(2)24-7-6-8-25(17-24)46-30-18-26-28(19-29(30)36-31(41)21-45-20-22-9-11-23(35)12-10-22)38-34(44)27(37-33(26)43)13-14-32(42)40-15-4-3-5-16-40/h6-12,17-19,27H,3-5,13-16,20-21H2,1-2H3,(H,36,41)(H,37,43)(H,38,44)/t27-/m1/s1
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n/an/a 1.06E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239706
PNG
(CHEMBL4080402)
Show SMILES CN(C)c1cccc(Oc2cc3c(NC(=O)[C@@H](CCC(=O)N4CCCCC4)NC3=O)cc2NC(=O)COCc2ccccc2)c1 |r|
Show InChI InChI=1S/C34H39N5O6/c1-38(2)24-12-9-13-25(18-24)45-30-19-26-28(20-29(30)35-31(40)22-44-21-23-10-5-3-6-11-23)37-34(43)27(36-33(26)42)14-15-32(41)39-16-7-4-8-17-39/h3,5-6,9-13,18-20,27H,4,7-8,14-17,21-22H2,1-2H3,(H,35,40)(H,36,42)(H,37,43)/t27-/m1/s1
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n/an/a 1.11E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239692
PNG
(CHEMBL4091371)
Show SMILES CN(C)c1cccc(Oc2cc3c(NC(=O)[C@@H](CCC(=O)NC(C)(C)C)NC3=O)cc2NC(=O)COCc2ccccc2)c1 |r|
Show InChI InChI=1S/C33H39N5O6/c1-33(2,3)37-29(39)15-14-25-32(42)36-26-18-27(34-30(40)20-43-19-21-10-7-6-8-11-21)28(17-24(26)31(41)35-25)44-23-13-9-12-22(16-23)38(4)5/h6-13,16-18,25H,14-15,19-20H2,1-5H3,(H,34,40)(H,35,41)(H,36,42)(H,37,39)/t25-/m1/s1
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n/an/a 1.11E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine monoamine oxidase B.

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239712
PNG
(CHEMBL4102685)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc(F)c(F)c3)cc2NC1=O |r|
Show InChI InChI=1S/C30H30F2N4O7/c1-36(2)18-5-4-6-19(12-18)43-26-13-20-24(35-30(40)23(34-29(20)39)9-10-28(38)41-3)14-25(26)33-27(37)16-42-15-17-7-8-21(31)22(32)11-17/h4-8,11-14,23H,9-10,15-16H2,1-3H3,(H,33,37)(H,34,39)(H,35,40)/t23-/m1/s1
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n/an/a 1.16E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239696
PNG
(CHEMBL4067528)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc(Br)cc3)cc2NC1=O |r|
Show InChI InChI=1S/C30H31BrN4O7/c1-35(2)20-5-4-6-21(13-20)42-26-14-22-24(34-30(39)23(33-29(22)38)11-12-28(37)40-3)15-25(26)32-27(36)17-41-16-18-7-9-19(31)10-8-18/h4-10,13-15,23H,11-12,16-17H2,1-3H3,(H,32,36)(H,33,38)(H,34,39)/t23-/m1/s1
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n/an/a 1.19E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239701
PNG
(CHEMBL4103835)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc(Cl)cc3)cc2NC1=O |r|
Show InChI InChI=1S/C30H31ClN4O7/c1-35(2)20-5-4-6-21(13-20)42-26-14-22-24(34-30(39)23(33-29(22)38)11-12-28(37)40-3)15-25(26)32-27(36)17-41-16-18-7-9-19(31)10-8-18/h4-10,13-15,23H,11-12,16-17H2,1-3H3,(H,32,36)(H,33,38)(H,34,39)/t23-/m1/s1
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n/an/a 1.24E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against IgA1 proteinase

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239707
PNG
(CHEMBL4090701)
Show SMILES CCN(CC)C(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccccc3)cc2NC1=O |r|
Show InChI InChI=1S/C33H39N5O6/c1-5-38(6-2)31(40)16-15-26-33(42)36-27-19-28(34-30(39)21-43-20-22-11-8-7-9-12-22)29(18-25(27)32(41)35-26)44-24-14-10-13-23(17-24)37(3)4/h7-14,17-19,26H,5-6,15-16,20-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26-/m1/s1
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n/an/a 1.27E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239688
PNG
(CHEMBL4064811)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3cccc(Cl)c3)cc2NC1=O |r|
Show InChI InChI=1S/C30H31ClN4O7/c1-35(2)20-8-5-9-21(13-20)42-26-14-22-24(34-30(39)23(33-29(22)38)10-11-28(37)40-3)15-25(26)32-27(36)17-41-16-18-6-4-7-19(31)12-18/h4-9,12-15,23H,10-11,16-17H2,1-3H3,(H,32,36)(H,33,38)(H,34,39)/t23-/m1/s1
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n/an/a 1.29E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239708
PNG
(CHEMBL4069701)
Show SMILES CCCCNC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccccc3)cc2NC1=O |r|
Show InChI InChI=1S/C33H39N5O6/c1-4-5-16-34-30(39)15-14-26-33(42)37-27-19-28(35-31(40)21-43-20-22-10-7-6-8-11-22)29(18-25(27)32(41)36-26)44-24-13-9-12-23(17-24)38(2)3/h6-13,17-19,26H,4-5,14-16,20-21H2,1-3H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t26-/m1/s1
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n/an/a 1.29E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against IgA1 proteinase

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239693
PNG
(CHEMBL4063525)
Show SMILES CCCCN(CCCC)C(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccccc3)cc2NC1=O |r|
Show InChI InChI=1S/C37H47N5O6/c1-5-7-19-42(20-8-6-2)35(44)18-17-30-37(46)40-31-23-32(38-34(43)25-47-24-26-13-10-9-11-14-26)33(22-29(31)36(45)39-30)48-28-16-12-15-27(21-28)41(3)4/h9-16,21-23,30H,5-8,17-20,24-25H2,1-4H3,(H,38,43)(H,39,45)(H,40,46)/t30-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239693
PNG
(CHEMBL4063525)
Show SMILES CCCCN(CCCC)C(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccccc3)cc2NC1=O |r|
Show InChI InChI=1S/C37H47N5O6/c1-5-7-19-42(20-8-6-2)35(44)18-17-30-37(46)40-31-23-32(38-34(43)25-47-24-26-13-10-9-11-14-26)33(22-29(31)36(45)39-30)48-28-16-12-15-27(21-28)41(3)4/h9-16,21-23,30H,5-8,17-20,24-25H2,1-4H3,(H,38,43)(H,39,45)(H,40,46)/t30-/m1/s1
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n/an/a 1.32E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239709
PNG
(CHEMBL4061018)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cc(Cl)c(Cl)c(N(C)C)c3Cl)c(NC(=O)COCc3ccccc3)cc2NC1=O |r|
Show InChI InChI=1S/C30H29Cl3N4O7/c1-37(2)28-26(32)18(31)12-23(27(28)33)44-22-11-17-20(36-30(41)19(35-29(17)40)9-10-25(39)42-3)13-21(22)34-24(38)15-43-14-16-7-5-4-6-8-16/h4-8,11-13,19H,9-10,14-15H2,1-3H3,(H,34,38)(H,35,40)(H,36,41)/t19-/m1/s1
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n/an/a 1.33E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239714
PNG
(CHEMBL4094948)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3cccc(Br)c3)cc2NC1=O |r|
Show InChI InChI=1S/C30H31BrN4O7/c1-35(2)20-8-5-9-21(13-20)42-26-14-22-24(34-30(39)23(33-29(22)38)10-11-28(37)40-3)15-25(26)32-27(36)17-41-16-18-6-4-7-19(31)12-18/h4-9,12-15,23H,10-11,16-17H2,1-3H3,(H,32,36)(H,33,38)(H,34,39)/t23-/m1/s1
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n/an/a 1.33E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239713
PNG
(CHEMBL4065600)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3cccc(F)c3)cc2NC1=O |r|
Show InChI InChI=1S/C30H31FN4O7/c1-35(2)20-8-5-9-21(13-20)42-26-14-22-24(34-30(39)23(33-29(22)38)10-11-28(37)40-3)15-25(26)32-27(36)17-41-16-18-6-4-7-19(31)12-18/h4-9,12-15,23H,10-11,16-17H2,1-3H3,(H,32,36)(H,33,38)(H,34,39)/t23-/m1/s1
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n/an/a 1.37E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239695
PNG
(CHEMBL4071147)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N3CCCC3)c(NC(=O)COCc3ccc(Cl)cc3)cc2NC1=O |r|
Show InChI InChI=1S/C32H33ClN4O7/c1-42-30(39)12-11-25-32(41)36-26-17-27(34-29(38)19-43-18-20-7-9-21(33)10-8-20)28(16-24(26)31(40)35-25)44-23-6-4-5-22(15-23)37-13-2-3-14-37/h4-10,15-17,25H,2-3,11-14,18-19H2,1H3,(H,34,38)(H,35,40)(H,36,41)/t25-/m1/s1
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n/an/a 1.39E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239695
PNG
(CHEMBL4071147)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N3CCCC3)c(NC(=O)COCc3ccc(Cl)cc3)cc2NC1=O |r|
Show InChI InChI=1S/C32H33ClN4O7/c1-42-30(39)12-11-25-32(41)36-26-17-27(34-29(38)19-43-18-20-7-9-21(33)10-8-20)28(16-24(26)31(40)35-25)44-23-6-4-5-22(15-23)37-13-2-3-14-37/h4-10,15-17,25H,2-3,11-14,18-19H2,1H3,(H,34,38)(H,35,40)(H,36,41)/t25-/m1/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine monoamine oxidase B.

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239694
PNG
(CHEMBL4091963)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3ccc(Cl)c(c3)N(C)C)c(NC(=O)COCc3ccc(Cl)cc3)cc2NC1=O |r|
Show InChI InChI=1S/C30H30Cl2N4O7/c1-36(2)25-12-19(8-9-21(25)32)43-26-13-20-23(35-30(40)22(34-29(20)39)10-11-28(38)41-3)14-24(26)33-27(37)16-42-15-17-4-6-18(31)7-5-17/h4-9,12-14,22H,10-11,15-16H2,1-3H3,(H,33,37)(H,34,39)(H,35,40)/t22-/m1/s1
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n/an/a 1.55E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239703
PNG
(CHEMBL4066081)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc4ccccc4c3)cc2NC1=O |r|
Show InChI InChI=1S/C34H34N4O7/c1-38(2)24-9-6-10-25(16-24)45-30-17-26-28(37-34(42)27(36-33(26)41)13-14-32(40)43-3)18-29(30)35-31(39)20-44-19-21-11-12-22-7-4-5-8-23(22)15-21/h4-12,15-18,27H,13-14,19-20H2,1-3H3,(H,35,39)(H,36,41)(H,37,42)/t27-/m1/s1
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n/an/a 1.58E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239703
PNG
(CHEMBL4066081)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc4ccccc4c3)cc2NC1=O |r|
Show InChI InChI=1S/C34H34N4O7/c1-38(2)24-9-6-10-25(16-24)45-30-17-26-28(37-34(42)27(36-33(26)41)13-14-32(40)43-3)18-29(30)35-31(39)20-44-19-21-11-12-22-7-4-5-8-23(22)15-21/h4-12,15-18,27H,13-14,19-20H2,1-3H3,(H,35,39)(H,36,41)(H,37,42)/t27-/m1/s1
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n/an/a 1.61E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239712
PNG
(CHEMBL4102685)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc(F)c(F)c3)cc2NC1=O |r|
Show InChI InChI=1S/C30H30F2N4O7/c1-36(2)18-5-4-6-19(12-18)43-26-13-20-24(35-30(40)23(34-29(20)39)9-10-28(38)41-3)14-25(26)33-27(37)16-42-15-17-7-8-21(31)22(32)11-17/h4-8,11-14,23H,9-10,15-16H2,1-3H3,(H,33,37)(H,34,39)(H,35,40)/t23-/m1/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239685
PNG
(CHEMBL4080835)
Show SMILES C[C@@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc(cc3)C(F)(F)F)cc2NC1=O |r|
Show InChI InChI=1S/C28H27F3N4O5/c1-16-26(37)34-22-13-23(33-25(36)15-39-14-17-7-9-18(10-8-17)28(29,30)31)24(12-21(22)27(38)32-16)40-20-6-4-5-19(11-20)35(2)3/h4-13,16H,14-15H2,1-3H3,(H,32,38)(H,33,36)(H,34,37)/t16-/m0/s1
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n/an/a 1.93E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239702
PNG
(CHEMBL4093654)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc(cc3)C(C)(C)C)cc2NC1=O |r|
Show InChI InChI=1S/C34H40N4O7/c1-34(2,3)22-12-10-21(11-13-22)19-44-20-30(39)35-28-18-27-25(17-29(28)45-24-9-7-8-23(16-24)38(4)5)32(41)36-26(33(42)37-27)14-15-31(40)43-6/h7-13,16-18,26H,14-15,19-20H2,1-6H3,(H,35,39)(H,36,41)(H,37,42)/t26-/m1/s1
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n/an/a 1.96E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against IgA1 proteinase

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239688
PNG
(CHEMBL4064811)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3cccc(Cl)c3)cc2NC1=O |r|
Show InChI InChI=1S/C30H31ClN4O7/c1-35(2)20-8-5-9-21(13-20)42-26-14-22-24(34-30(39)23(33-29(22)38)10-11-28(37)40-3)15-25(26)32-27(36)17-41-16-18-6-4-7-19(31)12-18/h4-9,12-15,23H,10-11,16-17H2,1-3H3,(H,32,36)(H,33,38)(H,34,39)/t23-/m1/s1
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n/an/a 2.08E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239692
PNG
(CHEMBL4091371)
Show SMILES CN(C)c1cccc(Oc2cc3c(NC(=O)[C@@H](CCC(=O)NC(C)(C)C)NC3=O)cc2NC(=O)COCc2ccccc2)c1 |r|
Show InChI InChI=1S/C33H39N5O6/c1-33(2,3)37-29(39)15-14-25-32(42)36-26-18-27(34-30(40)20-43-19-21-10-7-6-8-11-21)28(17-24(26)31(41)35-25)44-23-13-9-12-22(16-23)38(4)5/h6-13,16-18,25H,14-15,19-20H2,1-5H3,(H,34,40)(H,35,41)(H,36,42)(H,37,39)/t25-/m1/s1
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n/an/a 2.27E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239714
PNG
(CHEMBL4094948)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3cccc(Br)c3)cc2NC1=O |r|
Show InChI InChI=1S/C30H31BrN4O7/c1-35(2)20-8-5-9-21(13-20)42-26-14-22-24(34-30(39)23(33-29(22)38)10-11-28(37)40-3)15-25(26)32-27(36)17-41-16-18-6-4-7-19(31)12-18/h4-9,12-15,23H,10-11,16-17H2,1-3H3,(H,32,36)(H,33,38)(H,34,39)/t23-/m1/s1
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n/an/a 2.28E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239689
PNG
(CHEMBL4080144)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc(F)cc3)cc2NC1=O |r|
Show InChI InChI=1S/C30H31FN4O7/c1-35(2)20-5-4-6-21(13-20)42-26-14-22-24(34-30(39)23(33-29(22)38)11-12-28(37)40-3)15-25(26)32-27(36)17-41-16-18-7-9-19(31)10-8-18/h4-10,13-15,23H,11-12,16-17H2,1-3H3,(H,32,36)(H,33,38)(H,34,39)/t23-/m1/s1
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n/an/a 2.36E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239705
PNG
(CHEMBL4068672)
Show SMILES CCCNC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccccc3)cc2NC1=O |r|
Show InChI InChI=1S/C32H37N5O6/c1-4-15-33-29(38)14-13-25-32(41)36-26-18-27(34-30(39)20-42-19-21-9-6-5-7-10-21)28(17-24(26)31(40)35-25)43-23-12-8-11-22(16-23)37(2)3/h5-12,16-18,25H,4,13-15,19-20H2,1-3H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t25-/m1/s1
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n/an/a 2.36E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against IgA1 proteinase in 40% TFE

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239690
PNG
(CHEMBL4060748)
Show SMILES CN(C)c1cccc(Oc2cc3c(NC(=O)[C@@H](CCC(=O)N4CCCC4)NC3=O)cc2NC(=O)COCc2ccccc2)c1 |r|
Show InChI InChI=1S/C33H37N5O6/c1-37(2)23-11-8-12-24(17-23)44-29-18-25-27(19-28(29)34-30(39)21-43-20-22-9-4-3-5-10-22)36-33(42)26(35-32(25)41)13-14-31(40)38-15-6-7-16-38/h3-5,8-12,17-19,26H,6-7,13-16,20-21H2,1-2H3,(H,34,39)(H,35,41)(H,36,42)/t26-/m1/s1
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n/an/a 2.37E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239702
PNG
(CHEMBL4093654)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc(cc3)C(C)(C)C)cc2NC1=O |r|
Show InChI InChI=1S/C34H40N4O7/c1-34(2,3)22-12-10-21(11-13-22)19-44-20-30(39)35-28-18-27-25(17-29(28)45-24-9-7-8-23(16-24)38(4)5)32(41)36-26(33(42)37-27)14-15-31(40)43-6/h7-13,16-18,26H,14-15,19-20H2,1-6H3,(H,35,39)(H,36,41)(H,37,42)/t26-/m1/s1
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n/an/a 2.39E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239699
PNG
(CHEMBL4071802)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc(cc3)C#N)cc2NC1=O |r|
Show InChI InChI=1S/C31H31N5O7/c1-36(2)21-5-4-6-22(13-21)43-27-14-23-25(35-31(40)24(34-30(23)39)11-12-29(38)41-3)15-26(27)33-28(37)18-42-17-20-9-7-19(16-32)8-10-20/h4-10,13-15,24H,11-12,17-18H2,1-3H3,(H,33,37)(H,34,39)(H,35,40)/t24-/m1/s1
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n/an/a 2.51E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239683
PNG
(CHEMBL4061426)
Show SMILES CCCNC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc(F)cc3)cc2NC1=O |r|
Show InChI InChI=1S/C32H36FN5O6/c1-4-14-34-29(39)13-12-25-32(42)37-26-17-27(35-30(40)19-43-18-20-8-10-21(33)11-9-20)28(16-24(26)31(41)36-25)44-23-7-5-6-22(15-23)38(2)3/h5-11,15-17,25H,4,12-14,18-19H2,1-3H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t25-/m1/s1
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n/an/a 2.81E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239708
PNG
(CHEMBL4069701)
Show SMILES CCCCNC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccccc3)cc2NC1=O |r|
Show InChI InChI=1S/C33H39N5O6/c1-4-5-16-34-30(39)15-14-26-33(42)37-27-19-28(35-31(40)21-43-20-22-10-7-6-8-11-22)29(18-25(27)32(41)36-26)44-24-13-9-12-23(17-24)38(2)3/h6-13,17-19,26H,4-5,14-16,20-21H2,1-3H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t26-/m1/s1
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n/an/a 2.88E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239711
PNG
(CHEMBL4065789)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3ccc(Cl)c(c3)N(C)C)c(NC(=O)COCc3ccccc3)cc2NC1=O |r|
Show InChI InChI=1S/C30H31ClN4O7/c1-35(2)25-13-19(9-10-21(25)31)42-26-14-20-23(34-30(39)22(33-29(20)38)11-12-28(37)40-3)15-24(26)32-27(36)17-41-16-18-7-5-4-6-8-18/h4-10,13-15,22H,11-12,16-17H2,1-3H3,(H,32,36)(H,33,38)(H,34,39)/t22-/m1/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239706
PNG
(CHEMBL4080402)
Show SMILES CN(C)c1cccc(Oc2cc3c(NC(=O)[C@@H](CCC(=O)N4CCCCC4)NC3=O)cc2NC(=O)COCc2ccccc2)c1 |r|
Show InChI InChI=1S/C34H39N5O6/c1-38(2)24-12-9-13-25(18-24)45-30-19-26-28(20-29(30)35-31(40)22-44-21-23-10-5-3-6-11-23)37-34(43)27(36-33(26)42)14-15-32(41)39-16-7-4-8-17-39/h3,5-6,9-13,18-20,27H,4,7-8,14-17,21-22H2,1-2H3,(H,35,40)(H,36,42)(H,37,43)/t27-/m1/s1
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n/an/a 2.99E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239689
PNG
(CHEMBL4080144)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc(F)cc3)cc2NC1=O |r|
Show InChI InChI=1S/C30H31FN4O7/c1-35(2)20-5-4-6-21(13-20)42-26-14-22-24(34-30(39)23(33-29(22)38)11-12-28(37)40-3)15-25(26)32-27(36)17-41-16-18-7-9-19(31)10-8-18/h4-10,13-15,23H,11-12,16-17H2,1-3H3,(H,32,36)(H,33,38)(H,34,39)/t23-/m1/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239707
PNG
(CHEMBL4090701)
Show SMILES CCN(CC)C(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccccc3)cc2NC1=O |r|
Show InChI InChI=1S/C33H39N5O6/c1-5-38(6-2)31(40)16-15-26-33(42)36-27-19-28(34-30(39)21-43-20-22-11-8-7-9-12-22)29(18-25(27)32(41)35-26)44-24-14-10-13-23(17-24)37(3)4/h7-14,17-19,26H,5-6,15-16,20-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26-/m1/s1
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n/an/a 3.41E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239711
PNG
(CHEMBL4065789)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3ccc(Cl)c(c3)N(C)C)c(NC(=O)COCc3ccccc3)cc2NC1=O |r|
Show InChI InChI=1S/C30H31ClN4O7/c1-35(2)25-13-19(9-10-21(25)31)42-26-14-20-23(34-30(39)22(33-29(20)38)11-12-28(37)40-3)15-24(26)32-27(36)17-41-16-18-7-5-4-6-8-18/h4-10,13-15,22H,11-12,16-17H2,1-3H3,(H,32,36)(H,33,38)(H,34,39)/t22-/m1/s1
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n/an/a 3.55E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239709
PNG
(CHEMBL4061018)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cc(Cl)c(Cl)c(N(C)C)c3Cl)c(NC(=O)COCc3ccccc3)cc2NC1=O |r|
Show InChI InChI=1S/C30H29Cl3N4O7/c1-37(2)28-26(32)18(31)12-23(27(28)33)44-22-11-17-20(36-30(41)19(35-29(17)40)9-10-25(39)42-3)13-21(22)34-24(38)15-43-14-16-7-5-4-6-8-16/h4-8,11-13,19H,9-10,14-15H2,1-3H3,(H,34,38)(H,35,40)(H,36,41)/t19-/m1/s1
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n/an/a 3.78E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239690
PNG
(CHEMBL4060748)
Show SMILES CN(C)c1cccc(Oc2cc3c(NC(=O)[C@@H](CCC(=O)N4CCCC4)NC3=O)cc2NC(=O)COCc2ccccc2)c1 |r|
Show InChI InChI=1S/C33H37N5O6/c1-37(2)23-11-8-12-24(17-23)44-29-18-25-27(19-28(29)34-30(39)21-43-20-22-9-4-3-5-10-22)36-33(42)26(35-32(25)41)13-14-31(40)38-15-6-7-16-38/h3-5,8-12,17-19,26H,6-7,13-16,20-21H2,1-2H3,(H,34,39)(H,35,41)(H,36,42)/t26-/m1/s1
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n/an/a 3.79E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239699
PNG
(CHEMBL4071802)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc(cc3)C#N)cc2NC1=O |r|
Show InChI InChI=1S/C31H31N5O7/c1-36(2)21-5-4-6-22(13-21)43-27-14-23-25(35-31(40)24(34-30(23)39)11-12-29(38)41-3)15-26(27)33-28(37)18-42-17-20-9-7-19(16-32)8-10-20/h4-10,13-15,24H,11-12,17-18H2,1-3H3,(H,33,37)(H,34,39)(H,35,40)/t24-/m1/s1
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n/an/a 3.99E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239713
PNG
(CHEMBL4065600)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3cccc(F)c3)cc2NC1=O |r|
Show InChI InChI=1S/C30H31FN4O7/c1-35(2)20-8-5-9-21(13-20)42-26-14-22-24(34-30(39)23(33-29(22)38)10-11-28(37)40-3)15-25(26)32-27(36)17-41-16-18-6-4-7-19(31)12-18/h4-9,12-15,23H,10-11,16-17H2,1-3H3,(H,32,36)(H,33,38)(H,34,39)/t23-/m1/s1
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n/an/a 4.02E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239705
PNG
(CHEMBL4068672)
Show SMILES CCCNC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccccc3)cc2NC1=O |r|
Show InChI InChI=1S/C32H37N5O6/c1-4-15-33-29(38)14-13-25-32(41)36-26-18-27(34-30(39)20-42-19-21-9-6-5-7-10-21)28(17-24(26)31(40)35-25)43-23-12-8-11-22(16-23)37(2)3/h5-12,16-18,25H,4,13-15,19-20H2,1-3H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t25-/m1/s1
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n/an/a 4.16E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239704
PNG
(CHEMBL4095985)
Show SMILES CN(C)C(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccccc3)cc2NC1=O |r|
Show InChI InChI=1S/C31H35N5O6/c1-35(2)21-11-8-12-22(15-21)42-27-16-23-25(34-31(40)24(33-30(23)39)13-14-29(38)36(3)4)17-26(27)32-28(37)19-41-18-20-9-6-5-7-10-20/h5-12,15-17,24H,13-14,18-19H2,1-4H3,(H,32,37)(H,33,39)(H,34,40)/t24-/m1/s1
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n/an/a 4.95E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239710
PNG
(CHEMBL4092451)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cc(Cl)cc(c3)N(C)C)c(NC(=O)COCc3ccccc3)cc2NC1=O |r|
Show InChI InChI=1S/C30H31ClN4O7/c1-35(2)20-11-19(31)12-21(13-20)42-26-14-22-24(34-30(39)23(33-29(22)38)9-10-28(37)40-3)15-25(26)32-27(36)17-41-16-18-7-5-4-6-8-18/h4-8,11-15,23H,9-10,16-17H2,1-3H3,(H,32,36)(H,33,38)(H,34,39)/t23-/m1/s1
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n/an/a 5.05E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against IgA1 proteinase

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239691
PNG
(CHEMBL4072135)
Show SMILES CN(C)c1cccc(Oc2cc3c(NC(=O)[C@@H](CCC(=O)NC4CC4)NC3=O)cc2NC(=O)COCc2ccccc2)c1 |r|
Show InChI InChI=1S/C32H35N5O6/c1-37(2)22-9-6-10-23(15-22)43-28-16-24-26(17-27(28)34-30(39)19-42-18-20-7-4-3-5-8-20)36-32(41)25(35-31(24)40)13-14-29(38)33-21-11-12-21/h3-10,15-17,21,25H,11-14,18-19H2,1-2H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t25-/m1/s1
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n/an/a 7.14E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine monoamine oxidase B.

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50239691
PNG
(CHEMBL4072135)
Show SMILES CN(C)c1cccc(Oc2cc3c(NC(=O)[C@@H](CCC(=O)NC4CC4)NC3=O)cc2NC(=O)COCc2ccccc2)c1 |r|
Show InChI InChI=1S/C32H35N5O6/c1-37(2)22-9-6-10-23(15-22)43-28-16-24-26(17-27(28)34-30(39)19-42-18-20-7-4-3-5-8-20)36-32(41)25(35-31(24)40)13-14-29(38)33-21-11-12-21/h3-10,15-17,21,25H,11-14,18-19H2,1-2H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t25-/m1/s1
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n/an/a 8.62E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs ...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens (Human))		BDBM50239698
PNG
(CHEMBL4105123)
Show SMILES COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(c3)N(C)C)c(NC(=O)COCc3ccc(OC)cc3)cc2NC1=O |r|
Show InChI InChI=1S/C31H34N4O8/c1-35(2)20-6-5-7-22(14-20)43-27-15-23-25(34-31(39)24(33-30(23)38)12-13-29(37)41-4)16-26(27)32-28(36)18-42-17-19-8-10-21(40-3)11-9-19/h5-11,14-16,24H,12-13,17-18H2,1-4H3,(H,32,36)(H,33,38)(H,34,39)/t24-/m1/s1
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n/an/a 9.51E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followe...

J Med Chem 60: 5162-5192 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00608
BindingDB Entry DOI: 10.7270/Q21N839S
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%