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PubMed code 22340081

Compile data set for download or QSAR
Found 16 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
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM93463
PNG
(hCB1 Inhibitor, 2{1,1,8})
Show SMILES Cc1cccc(c1C)-n1ncc(C(=O)NCCCc2ccccc2)c1-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C33H31N3O/c1-24-11-9-17-31(25(24)2)36-32(29-20-18-28(19-21-29)27-15-7-4-8-16-27)30(23-35-36)33(37)34-22-10-14-26-12-5-3-6-13-26/h3-9,11-13,15-21,23H,10,14,22H2,1-2H3,(H,34,37)
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n/an/a 40n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development



Assay Description
Inhibition assay using hCB1.


ACS Comb Sci 14: 197-204 (2012)


Article DOI: 10.1021/co200147y
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM93459
PNG
(hCB1 Inhibitor, 2{1,1,3})
Show SMILES O=C(NCCCc1ccccc1)c1cnn(c1-c1ccc(cc1)-c1ccccc1)-c1cccc2ccccc12
Show InChI InChI=1S/C35H29N3O/c39-35(36-24-10-13-26-11-3-1-4-12-26)32-25-37-38(33-19-9-17-29-16-7-8-18-31(29)33)34(32)30-22-20-28(21-23-30)27-14-5-2-6-15-27/h1-9,11-12,14-23,25H,10,13,24H2,(H,36,39)
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n/an/a 90n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development



Assay Description
Inhibition assay using hCB1.


ACS Comb Sci 14: 197-204 (2012)


Article DOI: 10.1021/co200147y
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM93452
PNG
(hCB1 Inhibitor, 2{5,1,1})
Show SMILES Clc1cccc(c1)-n1ncc(C(=O)NCC2CC2)c1-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C26H22ClN3O/c27-22-7-4-8-23(15-22)30-25(24(17-29-30)26(31)28-16-18-9-10-18)21-13-11-20(12-14-21)19-5-2-1-3-6-19/h1-8,11-15,17-18H,9-10,16H2,(H,28,31)
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n/an/a 190n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development



Assay Description
Inhibition assay using hCB1.


ACS Comb Sci 14: 197-204 (2012)


Article DOI: 10.1021/co200147y
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM93462
PNG
(hCB1 Inhibitor, 2{1,1,7})
Show SMILES Cc1cccc(c1)-n1ncc(C(=O)NCCCc2ccccc2)c1-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C32H29N3O/c1-24-10-8-16-29(22-24)35-31(28-19-17-27(18-20-28)26-14-6-3-7-15-26)30(23-34-35)32(36)33-21-9-13-25-11-4-2-5-12-25/h2-8,10-12,14-20,22-23H,9,13,21H2,1H3,(H,33,36)
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n/an/a 200n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development



Assay Description
Inhibition assay using hCB1.


ACS Comb Sci 14: 197-204 (2012)


Article DOI: 10.1021/co200147y
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM93461
PNG
(hCB1 Inhibitor, 2{1,1,6})
Show SMILES Cc1ccccc1-n1ncc(C(=O)NCCCc2ccccc2)c1-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C32H29N3O/c1-24-11-8-9-17-30(24)35-31(28-20-18-27(19-21-28)26-15-6-3-7-16-26)29(23-34-35)32(36)33-22-10-14-25-12-4-2-5-13-25/h2-9,11-13,15-21,23H,10,14,22H2,1H3,(H,33,36)
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n/an/a 200n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development



Assay Description
Inhibition assay using hCB1.


ACS Comb Sci 14: 197-204 (2012)


Article DOI: 10.1021/co200147y
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM93460
PNG
(hCB1 Inhibitor, 2{1,1,1})
Show SMILES Clc1cccc(c1)-n1ncc(C(=O)NCCCc2ccccc2)c1-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C31H26ClN3O/c32-27-14-7-15-28(21-27)35-30(26-18-16-25(17-19-26)24-12-5-2-6-13-24)29(22-34-35)31(36)33-20-8-11-23-9-3-1-4-10-23/h1-7,9-10,12-19,21-22H,8,11,20H2,(H,33,36)
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n/an/a 200n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development



Assay Description
Inhibition assay using hCB1.


ACS Comb Sci 14: 197-204 (2012)


Article DOI: 10.1021/co200147y
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM93463
PNG
(hCB1 Inhibitor, 2{1,1,8})
Show SMILES Cc1cccc(c1C)-n1ncc(C(=O)NCCCc2ccccc2)c1-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C33H31N3O/c1-24-11-9-17-31(25(24)2)36-32(29-20-18-28(19-21-29)27-15-7-4-8-16-27)30(23-35-36)33(37)34-22-10-14-26-12-5-3-6-13-26/h3-9,11-13,15-21,23H,10,14,22H2,1-2H3,(H,34,37)
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n/an/a 200n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development



Assay Description
Inhibition assay using hCB1.


ACS Comb Sci 14: 197-204 (2012)


Article DOI: 10.1021/co200147y
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM93452
PNG
(hCB1 Inhibitor, 2{5,1,1})
Show SMILES Clc1cccc(c1)-n1ncc(C(=O)NCC2CC2)c1-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C26H22ClN3O/c27-22-7-4-8-23(15-22)30-25(24(17-29-30)26(31)28-16-18-9-10-18)21-13-11-20(12-14-21)19-5-2-1-3-6-19/h1-8,11-15,17-18H,9-10,16H2,(H,28,31)
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n/an/a 270n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development



Assay Description
Inhibition assay using hCB1.


ACS Comb Sci 14: 197-204 (2012)


Article DOI: 10.1021/co200147y
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM93455
PNG
(hCB1 Inhibitor, 2{6,1,1})
Show SMILES CCCCNC(=O)c1cnn(c1-c1ccc(cc1)-c1ccccc1)-c1cccc(Cl)c1
Show InChI InChI=1S/C26H24ClN3O/c1-2-3-16-28-26(31)24-18-29-30(23-11-7-10-22(27)17-23)25(24)21-14-12-20(13-15-21)19-8-5-4-6-9-19/h4-15,17-18H,2-3,16H2,1H3,(H,28,31)
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n/an/a 350n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development



Assay Description
Inhibition assay using hCB1.


ACS Comb Sci 14: 197-204 (2012)


Article DOI: 10.1021/co200147y
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM93453
PNG
(hCB1 Inhibitor, 2{5,1,6})
Show SMILES Cc1ccccc1-n1ncc(C(=O)NCC2CC2)c1-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C27H25N3O/c1-19-7-5-6-10-25(19)30-26(24(18-29-30)27(31)28-17-20-11-12-20)23-15-13-22(14-16-23)21-8-3-2-4-9-21/h2-10,13-16,18,20H,11-12,17H2,1H3,(H,28,31)
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n/an/a 390n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development



Assay Description
Inhibition assay using hCB1.


ACS Comb Sci 14: 197-204 (2012)


Article DOI: 10.1021/co200147y
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM93460
PNG
(hCB1 Inhibitor, 2{1,1,1})
Show SMILES Clc1cccc(c1)-n1ncc(C(=O)NCCCc2ccccc2)c1-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C31H26ClN3O/c32-27-14-7-15-28(21-27)35-30(26-18-16-25(17-19-26)24-12-5-2-6-13-24)29(22-34-35)31(36)33-20-8-11-23-9-3-1-4-10-23/h1-7,9-10,12-19,21-22H,8,11,20H2,(H,33,36)
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Bristol-Myers Squibb Research and Development



Assay Description
Inhibition assay using hCB1.


ACS Comb Sci 14: 197-204 (2012)


Article DOI: 10.1021/co200147y
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM93455
PNG
(hCB1 Inhibitor, 2{6,1,1})
Show SMILES CCCCNC(=O)c1cnn(c1-c1ccc(cc1)-c1ccccc1)-c1cccc(Cl)c1
Show InChI InChI=1S/C26H24ClN3O/c1-2-3-16-28-26(31)24-18-29-30(23-11-7-10-22(27)17-23)25(24)21-14-12-20(13-15-21)19-8-5-4-6-9-19/h4-15,17-18H,2-3,16H2,1H3,(H,28,31)
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Bristol-Myers Squibb Research and Development



Assay Description
Inhibition assay using hCB1.


ACS Comb Sci 14: 197-204 (2012)


Article DOI: 10.1021/co200147y
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM93454
PNG
(hCB1 Inhibitor, 2{5,1,7})
Show SMILES Cc1cccc(c1)-n1ncc(C(=O)NCC2CC2)c1-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C27H25N3O/c1-19-6-5-9-24(16-19)30-26(25(18-29-30)27(31)28-17-20-10-11-20)23-14-12-22(13-15-23)21-7-3-2-4-8-21/h2-9,12-16,18,20H,10-11,17H2,1H3,(H,28,31)
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Bristol-Myers Squibb Research and Development



Assay Description
Inhibition assay using hCB1.


ACS Comb Sci 14: 197-204 (2012)


Article DOI: 10.1021/co200147y
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM93458
PNG
(hCB1 Inhibitor, 2{6,1,8})
Show SMILES Cc1cccc(c1C)-n1ncc(C(N)=O)c1-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C24H21N3O/c1-16-7-6-10-22(17(16)2)27-23(21(15-26-27)24(25)28)20-13-11-19(12-14-20)18-8-4-3-5-9-18/h3-15H,1-2H3,(H2,25,28)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development



Assay Description
Inhibition assay using hCB1.


ACS Comb Sci 14: 197-204 (2012)


Article DOI: 10.1021/co200147y
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM93457
PNG
(hCB1 Inhibitor, 2{6,1,7})
Show SMILES CCCCNC(=O)c1cnn(c1-c1ccc(cc1)-c1ccccc1)-c1cccc(C)c1
Show InChI InChI=1S/C27H27N3O/c1-3-4-17-28-27(31)25-19-29-30(24-12-8-9-20(2)18-24)26(25)23-15-13-22(14-16-23)21-10-6-5-7-11-21/h5-16,18-19H,3-4,17H2,1-2H3,(H,28,31)
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n/an/a 2.70E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development



Assay Description
Inhibition assay using hCB1.


ACS Comb Sci 14: 197-204 (2012)


Article DOI: 10.1021/co200147y
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM93456
PNG
(hCB1 Inhibitor, 2{6,1,6})
Show SMILES CCCCNC(=O)c1cnn(c1-c1ccc(cc1)-c1ccccc1)-c1ccccc1C
Show InChI InChI=1S/C27H27N3O/c1-3-4-18-28-27(31)24-19-29-30(25-13-9-8-10-20(25)2)26(24)23-16-14-22(15-17-23)21-11-6-5-7-12-21/h5-17,19H,3-4,18H2,1-2H3,(H,28,31)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development



Assay Description
Inhibition assay using hCB1.


ACS Comb Sci 14: 197-204 (2012)


Article DOI: 10.1021/co200147y
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%