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33 similar compounds to monomer 50232429

Compile data set for download or QSAR
Wt: 698.7
BDBM50131397
Wt: 686.7
BDBM50131393
Wt: 831.9
BDBM50131395
Wt: 686.7
BDBM50157704
Wt: 406.5
BDBM50157717
Wt: 438.6
BDBM50157718
Wt: 364.4
BDBM50157719
Wt: 368.7
BDBM50157697
Wt: 383.7
BDBM50157702
Wt: 382.8
BDBM50157709
Wt: 400.5
BDBM50157720
Wt: 330.4
BDBM50211199
Wt: 358.4
BDBM50211203
Wt: 334.4
BDBM50211208
Wt: 1180.4
BDBM50232420
Displayed 1 to 15 (of 29 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 34 hits for monomerid = 50131397,50131393,50131395,50157704,50157717,50157718,50157719,50157697,50157702,50157709,50157720,50211199,50211203,50211208,50232420   
Target/Host
(Institution)
LigandTarget/Host
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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50131393
PNG
((R)-1-{[(R)-1-((S)-2-tert-Butoxycarbonylamino-3,3-...)
Show SMILES COc1ccc2c(O[C@@H]3CC(N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(CC3C=C)C(O)=O)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C38H46N4O8/c1-9-23-20-38(23,34(45)46)41-32(43)29-18-25(21-42(29)33(44)31(36(2,3)4)40-35(47)50-37(5,6)7)49-30-19-27(22-13-11-10-12-14-22)39-28-17-24(48-8)15-16-26(28)30/h9-17,19,23,25,29,31H,1,18,20-21H2,2-8H3,(H,40,47)(H,41,43)(H,45,46)/t23?,25-,29?,31-,38-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against hepatitis C virus (HCV) NS3 protease


Bioorg Med Chem Lett 13: 2745-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00536-5
BindingDB Entry DOI: 10.7270/Q2DZ07Q9
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50232420
PNG
(CHEMBL4089689)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C59H85N15O11/c1-5-6-20-40(66-35(4)75)51(78)71-45-32-48(76)63-26-13-12-22-42(57(84)73-28-16-25-47(73)56(83)72-49(34(2)3)50(60)77)68-54(81)44(31-37-33-65-39-21-11-10-19-38(37)39)69-52(79)41(23-14-27-64-59(61)62)67-53(80)43(30-36-17-8-7-9-18-36)70-55(82)46-24-15-29-74(46)58(45)85/h7-11,17-19,21,33-34,40-47,49,65H,5-6,12-16,20,22-32H2,1-4H3,(H2,60,77)(H,63,76)(H,66,75)(H,67,80)(H,68,81)(H,69,79)(H,70,82)(H,71,78)(H,72,83)(H4,61,62,64)/t40-,41-,42-,43+,44-,45-,46-,47-,49-/m0/s1
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n/an/an/an/a 29n/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Agonist activity at human MC4R expressed in CHO cells assessed as increase in IBMX-induced cAMP accumulation after 45 mins by [125I]cAMP flash plate ...


J Med Chem 60: 805-813 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01707
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50131397
PNG
(2-{[(R)-1-((S)-2-tert-Butoxycarbonylamino-3,3-dime...)
Show SMILES COc1ccc2c(O[C@@H]3CC(N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC(CC(F)F)C(O)=O)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C36H44F2N4O8/c1-35(2,3)30(41-34(47)50-36(4,5)6)32(44)42-19-22(16-27(42)31(43)40-26(33(45)46)18-29(37)38)49-28-17-24(20-11-9-8-10-12-20)39-25-15-21(48-7)13-14-23(25)28/h8-15,17,22,26-27,29-30H,16,18-19H2,1-7H3,(H,40,43)(H,41,47)(H,45,46)/t22-,26?,27?,30-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against hepatitis C virus (HCV) NS3 protease


Bioorg Med Chem Lett 13: 2745-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00536-5
BindingDB Entry DOI: 10.7270/Q2DZ07Q9
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50157704
PNG
((1R,2S)-1-((3R,5S)-1-((S)-2-(tert-butoxycarbonyl)-...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(O)=O)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C38H46N4O8/c1-9-23-20-38(23,34(45)46)41-32(43)29-18-25(21-42(29)33(44)31(36(2,3)4)40-35(47)50-37(5,6)7)49-30-19-27(22-13-11-10-12-14-22)39-28-17-24(48-8)15-16-26(28)30/h9-17,19,23,25,29,31H,1,18,20-21H2,2-8H3,(H,40,47)(H,41,43)(H,45,46)/t23-,25-,29+,31-,38-/m1/s1
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n/an/a>7.50E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human leucocyte elastase


J Med Chem 47: 6584-94 (2004)


Article DOI: 10.1021/jm0494523
BindingDB Entry DOI: 10.7270/Q21C1WCS
More data for this
Ligand-Target Pair
Cytochrome P450 26B1


(Homo sapiens (Human))
BDBM50157718
PNG
(CHEMBL3785701)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C1(SCCS1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H30O2S2/c1-24(2)13-14-25(3,4)22-17-20(10-11-21(22)24)26(29-15-16-30-26)19-8-5-18(6-9-19)7-12-23(27)28/h5-12,17H,13-16H2,1-4H3,(H,27,28)/b12-7+
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n/an/a 4.40E+3n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01780
BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome P450 26B1


(Homo sapiens (Human))
BDBM50157719
PNG
(CHEMBL3785624)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)c1ccc(CCC(O)=O)cc1
Show InChI InChI=1S/C24H28O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)22(27)17-8-5-16(6-9-17)7-12-21(25)26/h5-6,8-11,15H,7,12-14H2,1-4H3,(H,25,26)
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The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01780
BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome P450 26B1


(Homo sapiens (Human))
BDBM50157717
PNG
(CHEMBL3786581)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C1(OCCO1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H30O4/c1-24(2)13-14-25(3,4)22-17-20(10-11-21(22)24)26(29-15-16-30-26)19-8-5-18(6-9-19)7-12-23(27)28/h5-12,17H,13-16H2,1-4H3,(H,27,28)/b12-7+
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The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01780
BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome P450 26B1


(Homo sapiens (Human))
BDBM50157720
PNG
(CHEMBL3786340)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)S(=O)(=O)c1ccc(CCC(O)=O)cc1
Show InChI InChI=1S/C23H28O4S/c1-22(2)13-14-23(3,4)20-15-18(10-11-19(20)22)28(26,27)17-8-5-16(6-9-17)7-12-21(24)25/h5-6,8-11,15H,7,12-14H2,1-4H3,(H,24,25)
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n/an/a 6.20E+3n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01780
BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50157719
PNG
(CHEMBL3785624)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)c1ccc(CCC(O)=O)cc1
Show InChI InChI=1S/C24H28O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)22(27)17-8-5-16(6-9-17)7-12-21(25)26/h5-6,8-11,15H,7,12-14H2,1-4H3,(H,25,26)
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The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01780
BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50157717
PNG
(CHEMBL3786581)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C1(OCCO1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H30O4/c1-24(2)13-14-25(3,4)22-17-20(10-11-21(22)24)26(29-15-16-30-26)19-8-5-18(6-9-19)7-12-23(27)28/h5-12,17H,13-16H2,1-4H3,(H,27,28)/b12-7+
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n/an/a 240n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01780
BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50157720
PNG
(CHEMBL3786340)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)S(=O)(=O)c1ccc(CCC(O)=O)cc1
Show InChI InChI=1S/C23H28O4S/c1-22(2)13-14-23(3,4)20-15-18(10-11-19(20)22)28(26,27)17-8-5-16(6-9-17)7-12-21(24)25/h5-6,8-11,15H,7,12-14H2,1-4H3,(H,24,25)
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The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01780
BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50157718
PNG
(CHEMBL3785701)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C1(SCCS1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H30O2S2/c1-24(2)13-14-25(3,4)22-17-20(10-11-21(22)24)26(29-15-16-30-26)19-8-5-18(6-9-19)7-12-23(27)28/h5-12,17H,13-16H2,1-4H3,(H,27,28)/b12-7+
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n/an/a>1.00E+4n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addit...


J Med Chem 59: 2579-95 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01780
BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50157717
PNG
(CHEMBL3786581)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C1(OCCO1)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H30O4/c1-24(2)13-14-25(3,4)22-17-20(10-11-21(22)24)26(29-15-16-30-26)19-8-5-18(6-9-19)7-12-23(27)28/h5-12,17H,13-16H2,1-4H3,(H,27,28)/b12-7+
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n/an/a 3.00E+4n/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis in presence of NADPH


J Med Chem 59: 2579-95 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01780
BindingDB Entry DOI: 10.7270/Q2J38VG8
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50157697
PNG
(CHEMBL3786920)
Show SMILES Clc1ccc(CCc2noc(Cn3cnc4nccnc4c3=O)n2)cc1
Show InChI InChI=1S/C17H13ClN6O2/c18-12-4-1-11(2-5-12)3-6-13-22-14(26-23-13)9-24-10-21-16-15(17(24)25)19-7-8-20-16/h1-2,4-5,7-8,10H,3,6,9H2
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n/an/a 918n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-i...


J Med Chem 59: 2794-809 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00039
BindingDB Entry DOI: 10.7270/Q2F47R17
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50157702
PNG
(CHEMBL3786639)
Show SMILES OC(Cc1noc(Cn2cnc3ncccc3c2=O)n1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H14ClN5O3/c19-12-5-3-11(4-6-12)14(25)8-15-22-16(27-23-15)9-24-10-21-17-13(18(24)26)2-1-7-20-17/h1-7,10,14,25H,8-9H2
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n/an/a 58n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-i...


J Med Chem 59: 2794-809 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00039
BindingDB Entry DOI: 10.7270/Q2F47R17
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50157709
PNG
(CHEMBL3786508)
Show SMILES C\C(=C/c1noc(Cn2cnc3ncn(C)c3c2=O)n1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H15ClN6O2/c1-11(12-3-5-13(19)6-4-12)7-14-22-15(27-23-14)8-25-10-21-17-16(18(25)26)24(2)9-20-17/h3-7,9-10H,8H2,1-2H3/b11-7+
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n/an/a 71n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-i...


J Med Chem 59: 2794-809 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00039
BindingDB Entry DOI: 10.7270/Q2F47R17
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)
BDBM50157697
PNG
(CHEMBL3786920)
Show SMILES Clc1ccc(CCc2noc(Cn3cnc4nccnc4c3=O)n2)cc1
Show InChI InChI=1S/C17H13ClN6O2/c18-12-4-1-11(2-5-12)3-6-13-22-14(26-23-13)9-24-10-21-16-15(17(24)25)19-7-8-20-16/h1-2,4-5,7-8,10H,3,6,9H2
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n/an/a 314n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-ind...


J Med Chem 59: 2794-809 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00039
BindingDB Entry DOI: 10.7270/Q2F47R17
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)
BDBM50157702
PNG
(CHEMBL3786639)
Show SMILES OC(Cc1noc(Cn2cnc3ncccc3c2=O)n1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H14ClN5O3/c19-12-5-3-11(4-6-12)14(25)8-15-22-16(27-23-15)9-24-10-21-17-13(18(24)26)2-1-7-20-17/h1-7,10,14,25H,8-9H2
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n/an/a 75n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-ind...


J Med Chem 59: 2794-809 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00039
BindingDB Entry DOI: 10.7270/Q2F47R17
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)
BDBM50157709
PNG
(CHEMBL3786508)
Show SMILES C\C(=C/c1noc(Cn2cnc3ncn(C)c3c2=O)n1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H15ClN6O2/c1-11(12-3-5-13(19)6-4-12)7-14-22-15(27-23-14)8-25-10-21-17-16(18(25)26)24(2)9-20-17/h3-7,9-10H,8H2,1-2H3/b11-7+
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n/an/a 75n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-ind...


J Med Chem 59: 2794-809 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00039
BindingDB Entry DOI: 10.7270/Q2F47R17
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)
BDBM50157702
PNG
(CHEMBL3786639)
Show SMILES OC(Cc1noc(Cn2cnc3ncccc3c2=O)n1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H14ClN5O3/c19-12-5-3-11(4-6-12)14(25)8-15-22-16(27-23-15)9-24-10-21-17-13(18(24)26)2-1-7-20-17/h1-7,10,14,25H,8-9H2
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n/an/a 204n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-ind...


J Med Chem 59: 2794-809 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00039
BindingDB Entry DOI: 10.7270/Q2F47R17
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)
BDBM50157709
PNG
(CHEMBL3786508)
Show SMILES C\C(=C/c1noc(Cn2cnc3ncn(C)c3c2=O)n1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H15ClN6O2/c1-11(12-3-5-13(19)6-4-12)7-14-22-15(27-23-14)8-25-10-21-17-16(18(25)26)24(2)9-20-17/h3-7,9-10H,8H2,1-2H3/b11-7+
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n/an/a 55n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-ind...


J Med Chem 59: 2794-809 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00039
BindingDB Entry DOI: 10.7270/Q2F47R17
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50157702
PNG
(CHEMBL3786639)
Show SMILES OC(Cc1noc(Cn2cnc3ncccc3c2=O)n1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H14ClN5O3/c19-12-5-3-11(4-6-12)14(25)8-15-22-16(27-23-15)9-24-10-21-17-13(18(24)26)2-1-7-20-17/h1-7,10,14,25H,8-9H2
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n/an/a 251n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-i...


J Med Chem 59: 2794-809 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00039
BindingDB Entry DOI: 10.7270/Q2F47R17
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50157709
PNG
(CHEMBL3786508)
Show SMILES C\C(=C/c1noc(Cn2cnc3ncn(C)c3c2=O)n1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H15ClN6O2/c1-11(12-3-5-13(19)6-4-12)7-14-22-15(27-23-14)8-25-10-21-17-16(18(25)26)24(2)9-20-17/h3-7,9-10H,8H2,1-2H3/b11-7+
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n/an/a 63n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-i...


J Med Chem 59: 2794-809 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00039
BindingDB Entry DOI: 10.7270/Q2F47R17
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)
BDBM50157702
PNG
(CHEMBL3786639)
Show SMILES OC(Cc1noc(Cn2cnc3ncccc3c2=O)n1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H14ClN5O3/c19-12-5-3-11(4-6-12)14(25)8-15-22-16(27-23-15)9-24-10-21-17-13(18(24)26)2-1-7-20-17/h1-7,10,14,25H,8-9H2
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n/an/an/an/a>4.00E+4n/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells by 45Ca2+ uptake assay


J Med Chem 59: 2794-809 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00039
BindingDB Entry DOI: 10.7270/Q2F47R17
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)
BDBM50157709
PNG
(CHEMBL3786508)
Show SMILES C\C(=C/c1noc(Cn2cnc3ncn(C)c3c2=O)n1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H15ClN6O2/c1-11(12-3-5-13(19)6-4-12)7-14-22-15(27-23-14)8-25-10-21-17-16(18(25)26)24(2)9-20-17/h3-7,9-10H,8H2,1-2H3/b11-7+
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n/an/an/an/a>4.00E+4n/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells by 45Ca2+ uptake assay


J Med Chem 59: 2794-809 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00039
BindingDB Entry DOI: 10.7270/Q2F47R17
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50157702
PNG
(CHEMBL3786639)
Show SMILES OC(Cc1noc(Cn2cnc3ncccc3c2=O)n1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H14ClN5O3/c19-12-5-3-11(4-6-12)14(25)8-15-22-16(27-23-15)9-24-10-21-17-13(18(24)26)2-1-7-20-17/h1-7,10,14,25H,8-9H2
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n/an/an/an/a>4.00E+4n/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells by 45Ca2+ uptake assay


J Med Chem 59: 2794-809 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00039
BindingDB Entry DOI: 10.7270/Q2F47R17
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50157709
PNG
(CHEMBL3786508)
Show SMILES C\C(=C/c1noc(Cn2cnc3ncn(C)c3c2=O)n1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H15ClN6O2/c1-11(12-3-5-13(19)6-4-12)7-14-22-15(27-23-14)8-25-10-21-17-16(18(25)26)24(2)9-20-17/h3-7,9-10H,8H2,1-2H3/b11-7+
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n/an/an/an/a>4.00E+4n/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells by 45Ca2+ uptake assay


J Med Chem 59: 2794-809 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00039
BindingDB Entry DOI: 10.7270/Q2F47R17
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50211199
PNG
(CHEMBL3953577)
Show SMILES Oc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1
Show InChI InChI=1S/C16H18N4O2S/c21-11-1-2-12-13(7-11)23-15(18-12)19-14-17-8-16(22-14)9-20-5-3-10(16)4-6-20/h1-2,7,10,21H,3-6,8-9H2,(H,17,18,19)
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n/an/an/an/a 980n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50211203
PNG
(CHEMBL3980382)
Show SMILES CCOc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1
Show InChI InChI=1S/C18H22N4O2S/c1-2-23-13-3-4-14-15(9-13)25-17(20-14)21-16-19-10-18(24-16)11-22-7-5-12(18)6-8-22/h3-4,9,12H,2,5-8,10-11H2,1H3,(H,19,20,21)
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n/an/an/an/a 320n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50211208
PNG
(CHEMBL3926969)
Show SMILES C1N=C(Nc2cc(ccn2)-c2ccccc2)O[C@]11CN2CCC1CC2
Show InChI InChI=1S/C20H22N4O/c1-2-4-15(5-3-1)16-6-9-21-18(12-16)23-19-22-13-20(25-19)14-24-10-7-17(20)8-11-24/h1-6,9,12,17H,7-8,10-11,13-14H2,(H,21,22,23)/t20-/m0/s1
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n/an/an/an/a 8.90n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50211203
PNG
(CHEMBL3980382)
Show SMILES CCOc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1
Show InChI InChI=1S/C18H22N4O2S/c1-2-23-13-3-4-14-15(9-13)25-17(20-14)21-16-19-10-18(24-16)11-22-7-5-12(18)6-8-22/h3-4,9,12H,2,5-8,10-11H2,1H3,(H,19,20,21)
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n/an/a 1.40E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50211199
PNG
(CHEMBL3953577)
Show SMILES Oc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1
Show InChI InChI=1S/C16H18N4O2S/c21-11-1-2-12-13(7-11)23-15(18-12)19-14-17-8-16(22-14)9-20-5-3-10(16)4-6-20/h1-2,7,10,21H,3-6,8-9H2,(H,17,18,19)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50211208
PNG
(CHEMBL3926969)
Show SMILES C1N=C(Nc2cc(ccn2)-c2ccccc2)O[C@]11CN2CCC1CC2
Show InChI InChI=1S/C20H22N4O/c1-2-4-15(5-3-1)16-6-9-21-18(12-16)23-19-22-13-20(25-19)14-24-10-7-17(20)8-11-24/h1-6,9,12,17H,7-8,10-11,13-14H2,(H,21,22,23)/t20-/m0/s1
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n/an/a 85n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50131395
PNG
(4-[2-(4,4-Difluoro-2-{[(2S,4R)-1-((S)-2-isobutoxyc...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)NC(CC(F)F)C(=O)NCCc3ccc(cc3)C(O)=O)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C44H51F2N5O9/c1-25(2)24-59-44(57)50-39(26(3)4)42(54)51-23-31(60-37-21-33(28-9-7-6-8-10-28)48-34-19-30(58-5)15-16-32(34)37)20-36(51)41(53)49-35(22-38(45)46)40(52)47-18-17-27-11-13-29(14-12-27)43(55)56/h6-16,19,21,25-26,31,35-36,38-39H,17-18,20,22-24H2,1-5H3,(H,47,52)(H,49,53)(H,50,57)(H,55,56)/t31-,35?,36+,39+/m1/s1
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n/an/a 400n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against hepatitis C virus (HCV) NS3 protease


Bioorg Med Chem Lett 13: 2745-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00536-5
BindingDB Entry DOI: 10.7270/Q2DZ07Q9
More data for this
Ligand-Target Pair