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Compile Data Set for Download or QSAR

Found 341 hits with Last Name = 'ma' and Initial = 'jn'   
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))
BDBM29098
PNG
(dibenzothiazepine, 12e)
Show SMILES CCCCNC(=O)c1ccc2Sc3ccccc3C(=Nc2c1)c1ccc(Cl)cc1 |c:19|
Show InChI InChI=1S/C24H21ClN2OS/c1-2-3-14-26-24(28)17-10-13-22-20(15-17)27-23(16-8-11-18(25)12-9-16)19-6-4-5-7-21(19)29-22/h4-13,15H,2-3,14H2,1H3,(H,26,28)
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0.200 -54.8n/an/an/an/an/a7.222



ACADIA Pharmaceuticals AB



Assay Description
IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...


J Med Chem 52: 1975-82 (2009)


Article DOI: 10.1021/jm801534c
BindingDB Entry DOI: 10.7270/Q25Q4TFP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM29100
PNG
(dibenzothiazepine, 12h)
Show SMILES CCCCNC(=O)c1ccc2Sc3ccccc3C(=Nc2c1)c1ccc(F)c(Cl)c1 |c:19|
Show InChI InChI=1S/C24H20ClFN2OS/c1-2-3-12-27-24(29)16-9-11-22-20(14-16)28-23(15-8-10-19(26)18(25)13-15)17-6-4-5-7-21(17)30-22/h4-11,13-14H,2-3,12H2,1H3,(H,27,29)
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0.200 -54.8n/an/an/an/an/a7.222



ACADIA Pharmaceuticals AB



Assay Description
IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...


J Med Chem 52: 1975-82 (2009)


Article DOI: 10.1021/jm801534c
BindingDB Entry DOI: 10.7270/Q25Q4TFP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM29096
PNG
(dibenzothiazepine, 12b)
Show SMILES Clc1cccc(CNC(=O)c2ccc3Sc4ccccc4C(=Nc3c2)N2CCCCC2)c1 |c:22|
Show InChI InChI=1S/C26H24ClN3OS/c27-20-8-6-7-18(15-20)17-28-26(31)19-11-12-24-22(16-19)29-25(30-13-4-1-5-14-30)21-9-2-3-10-23(21)32-24/h2-3,6-12,15-16H,1,4-5,13-14,17H2,(H,28,31)
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0.320 -53.6n/an/an/an/an/a7.222



ACADIA Pharmaceuticals AB



Assay Description
IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...


J Med Chem 52: 1975-82 (2009)


Article DOI: 10.1021/jm801534c
BindingDB Entry DOI: 10.7270/Q25Q4TFP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM29097
PNG
(dibenzothiazepine, 12c)
Show SMILES FC1(F)CCN(CC1)C1=Nc2cc(ccc2Sc2ccccc12)C(=O)NCc1cccc(Cl)c1 |t:9|
Show InChI InChI=1S/C26H22ClF2N3OS/c27-19-5-3-4-17(14-19)16-30-25(33)18-8-9-23-21(15-18)31-24(20-6-1-2-7-22(20)34-23)32-12-10-26(28,29)11-13-32/h1-9,14-15H,10-13,16H2,(H,30,33)
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0.790 -51.4n/an/an/an/an/a7.222



ACADIA Pharmaceuticals AB



Assay Description
IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...


J Med Chem 52: 1975-82 (2009)


Article DOI: 10.1021/jm801534c
BindingDB Entry DOI: 10.7270/Q25Q4TFP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM29101
PNG
(dibenzothiazepine, 12j)
Show SMILES CC(C)CNC(=O)c1ccc2Sc3ccccc3C(=Nc2c1)c1ccc(Cl)s1 |c:19|
Show InChI InChI=1S/C22H19ClN2OS2/c1-13(2)12-24-22(26)14-7-8-18-16(11-14)25-21(19-9-10-20(23)28-19)15-5-3-4-6-17(15)27-18/h3-11,13H,12H2,1-2H3,(H,24,26)
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1.20 -50.4n/an/an/an/an/a7.222



ACADIA Pharmaceuticals AB



Assay Description
IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...


J Med Chem 52: 1975-82 (2009)


Article DOI: 10.1021/jm801534c
BindingDB Entry DOI: 10.7270/Q25Q4TFP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM29102
PNG
(dibenzothiazepine, 12k)
Show SMILES CC(C)CCNC(=O)c1ccc2Sc3ccccc3C(=Nc2c1)c1ccccn1 |c:20|
Show InChI InChI=1S/C24H23N3OS/c1-16(2)12-14-26-24(28)17-10-11-22-20(15-17)27-23(19-8-5-6-13-25-19)18-7-3-4-9-21(18)29-22/h3-11,13,15-16H,12,14H2,1-2H3,(H,26,28)
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1.60 -49.7n/an/an/an/an/a7.222



ACADIA Pharmaceuticals AB



Assay Description
IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...


J Med Chem 52: 1975-82 (2009)


Article DOI: 10.1021/jm801534c
BindingDB Entry DOI: 10.7270/Q25Q4TFP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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2 -49.2n/an/an/an/an/a7.222



ACADIA Pharmaceuticals AB



Assay Description
IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...


J Med Chem 52: 1975-82 (2009)


Article DOI: 10.1021/jm801534c
BindingDB Entry DOI: 10.7270/Q25Q4TFP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM29095
PNG
(dibenzothiazepine, 12a)
Show SMILES O=C(NN1CCCCC1)c1ccc2Sc3ccccc3C(=Nc2c1)C1CCCCC1 |c:22|
Show InChI InChI=1S/C25H29N3OS/c29-25(27-28-15-7-2-8-16-28)19-13-14-23-21(17-19)26-24(18-9-3-1-4-10-18)20-11-5-6-12-22(20)30-23/h5-6,11-14,17-18H,1-4,7-10,15-16H2,(H,27,29)
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3 -48.2n/an/an/an/an/a7.222



ACADIA Pharmaceuticals AB



Assay Description
IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...


J Med Chem 52: 1975-82 (2009)


Article DOI: 10.1021/jm801534c
BindingDB Entry DOI: 10.7270/Q25Q4TFP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM29094
PNG
((+/-)-SLV319 | (S)-3-(4-chlorophenyl)-N-(4-chlorop...)
Show SMILES CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(C(=N1)c1ccc(Cl)cc1)c1ccccc1 |w:1.0,c:18|
Show InChI InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)
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3 -48.2n/an/an/an/an/a7.222



ACADIA Pharmaceuticals AB



Assay Description
IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...


J Med Chem 52: 1975-82 (2009)


Article DOI: 10.1021/jm801534c
BindingDB Entry DOI: 10.7270/Q25Q4TFP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM29099
PNG
(dibenzothiazepine, 12g)
Show SMILES CCCCNC(=O)c1ccc2Sc3ccccc3C(=Nc2c1)c1ccccc1Cl |c:19|
Show InChI InChI=1S/C24H21ClN2OS/c1-2-3-14-26-24(28)16-12-13-22-20(15-16)27-23(17-8-4-6-10-19(17)25)18-9-5-7-11-21(18)29-22/h4-13,15H,2-3,14H2,1H3,(H,26,28)
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25 -43.0n/an/an/an/an/a7.222



ACADIA Pharmaceuticals AB



Assay Description
IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...


J Med Chem 52: 1975-82 (2009)


Article DOI: 10.1021/jm801534c
BindingDB Entry DOI: 10.7270/Q25Q4TFP
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50380359
PNG
(CHEMBL2017822)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)C\C=C\c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C32H41N4O10P/c1-21(2)28(30(39)34-24(32(41)42)19-23-13-7-4-8-14-23)35-29(38)26-16-10-18-36(26)31(40)25(20-46-47(43,44)45)33-27(37)17-9-15-22-11-5-3-6-12-22/h3-9,11-15,21,24-26,28H,10,16-20H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)(H,41,42)(H2,43,44,45)/b15-9+/t24-,25-,26-,28-/m0/s1
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40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM29103
PNG
(dibenzothiazepine, 13)
Show SMILES CCCC(=O)c1ccc2Sc3ccccc3C(=Nc2c1)c1ccc(Cl)cc1 |c:17|
Show InChI InChI=1S/C23H18ClNOS/c1-2-5-20(26)16-10-13-22-19(14-16)25-23(15-8-11-17(24)12-9-15)18-6-3-4-7-21(18)27-22/h3-4,6-14H,2,5H2,1H3
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40 -41.8n/an/an/an/an/a7.222



ACADIA Pharmaceuticals AB



Assay Description
IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...


J Med Chem 52: 1975-82 (2009)


Article DOI: 10.1021/jm801534c
BindingDB Entry DOI: 10.7270/Q25Q4TFP
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50380358
PNG
(CHEMBL2017821)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)c1cccc(c1)-c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C35H41N4O10P/c1-22(2)30(33(42)36-27(35(44)45)19-23-11-5-3-6-12-23)38-32(41)29-17-10-18-39(29)34(43)28(21-49-50(46,47)48)37-31(40)26-16-9-15-25(20-26)24-13-7-4-8-14-24/h3-9,11-16,20,22,27-30H,10,17-19,21H2,1-2H3,(H,36,42)(H,37,40)(H,38,41)(H,44,45)(H2,46,47,48)/t27-,28-,29-,30-/m0/s1
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80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50380353
PNG
(CHEMBL2017816)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C31H41N4O10P/c1-20(2)27(29(38)33-23(31(40)41)18-22-12-7-4-8-13-22)34-28(37)25-14-9-17-35(25)30(39)24(19-45-46(42,43)44)32-26(36)16-15-21-10-5-3-6-11-21/h3-8,10-13,20,23-25,27H,9,14-19H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)(H,40,41)(H2,42,43,44)/t23-,24-,25-,27-/m0/s1
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100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50380352
PNG
(CHEMBL2017815)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C37H46N5O11P/c1-22(2)32(35(46)39-29(37(48)49)19-24-10-5-4-6-11-24)41-34(45)31-14-9-17-42(31)36(47)30(21-53-54(50,51)52)40-33(44)28(38-23(3)43)20-25-15-16-26-12-7-8-13-27(26)18-25/h4-8,10-13,15-16,18,22,28-32H,9,14,17,19-21H2,1-3H3,(H,38,43)(H,39,46)(H,40,44)(H,41,45)(H,48,49)(H2,50,51,52)/t28-,29-,30-,31-,32-/m0/s1
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130n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50345641
PNG
((S)-2-((S)-2-((S)-1-((S)-2-acetamido-3-(phosphonoo...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C24H35N4O10P/c1-14(2)20(22(31)26-17(24(33)34)12-16-8-5-4-6-9-16)27-21(30)19-10-7-11-28(19)23(32)18(25-15(3)29)13-38-39(35,36)37/h4-6,8-9,14,17-20H,7,10-13H2,1-3H3,(H,25,29)(H,26,31)(H,27,30)(H,33,34)(H2,35,36,37)/t17-,18-,19-,20-/m0/s1
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200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50345640
PNG
((S)-2-((2S,3R)-2-((S)-1-((S)-2-acetamido-3-(phosph...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C23H33N4O11P/c1-13(28)19(21(31)25-16(23(33)34)11-15-7-4-3-5-8-15)26-20(30)18-9-6-10-27(18)22(32)17(24-14(2)29)12-38-39(35,36)37/h3-5,7-8,13,16-19,28H,6,9-12H2,1-2H3,(H,24,29)(H,25,31)(H,26,30)(H,33,34)(H2,35,36,37)/t13-,16+,17+,18+,19+/m1/s1
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270n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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398 -36.2n/an/an/an/an/a7.222



ACADIA Pharmaceuticals AB



Assay Description
IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...


J Med Chem 52: 1975-82 (2009)


Article DOI: 10.1021/jm801534c
BindingDB Entry DOI: 10.7270/Q25Q4TFP
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50380354
PNG
(CHEMBL2017817)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)CCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C32H43N4O10P/c1-21(2)28(30(39)34-24(32(41)42)19-23-13-7-4-8-14-23)35-29(38)26-16-10-18-36(26)31(40)25(20-46-47(43,44)45)33-27(37)17-9-15-22-11-5-3-6-12-22/h3-8,11-14,21,24-26,28H,9-10,15-20H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)(H,41,42)(H2,43,44,45)/t24-,25-,26-,28-/m0/s1
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500n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50380351
PNG
(CHEMBL2017814)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C37H47N6O10P/c1-22(2)32(36(48)40-28(33(38)45)19-24-10-5-4-6-11-24)42-35(47)31-14-9-17-43(31)37(49)30(21-53-54(50,51)52)41-34(46)29(39-23(3)44)20-25-15-16-26-12-7-8-13-27(26)18-25/h4-8,10-13,15-16,18,22,28-32H,9,14,17,19-21H2,1-3H3,(H2,38,45)(H,39,44)(H,40,48)(H,41,46)(H,42,47)(H2,50,51,52)/t28-,29-,30-,31-,32-/m0/s1
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540n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM29100
PNG
(dibenzothiazepine, 12h)
Show SMILES CCCCNC(=O)c1ccc2Sc3ccccc3C(=Nc2c1)c1ccc(F)c(Cl)c1 |c:19|
Show InChI InChI=1S/C24H20ClFN2OS/c1-2-3-12-27-24(29)16-9-11-22-20(14-16)28-23(15-8-10-19(26)18(25)13-15)17-6-4-5-7-21(17)30-22/h4-11,13-14H,2-3,12H2,1H3,(H,27,29)
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1.00E+3 -33.9n/an/an/an/an/a7.222



ACADIA Pharmaceuticals AB



Assay Description
IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...


J Med Chem 52: 1975-82 (2009)


Article DOI: 10.1021/jm801534c
BindingDB Entry DOI: 10.7270/Q25Q4TFP
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50380349
PNG
(CHEMBL2017812)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C36H45N6O11P/c1-21(43)31(35(48)39-27(32(37)45)18-23-9-4-3-5-10-23)41-34(47)30-13-8-16-42(30)36(49)29(20-53-54(50,51)52)40-33(46)28(38-22(2)44)19-24-14-15-25-11-6-7-12-26(25)17-24/h3-7,9-12,14-15,17,21,27-31,43H,8,13,16,18-20H2,1-2H3,(H2,37,45)(H,38,44)(H,39,48)(H,40,46)(H,41,47)(H2,50,51,52)/t21-,27+,28+,29+,30+,31+/m1/s1
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1.24E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM29097
PNG
(dibenzothiazepine, 12c)
Show SMILES FC1(F)CCN(CC1)C1=Nc2cc(ccc2Sc2ccccc12)C(=O)NCc1cccc(Cl)c1 |t:9|
Show InChI InChI=1S/C26H22ClF2N3OS/c27-19-5-3-4-17(14-19)16-30-25(33)18-8-9-23-21(15-18)31-24(20-6-1-2-7-22(20)34-23)32-12-10-26(28,29)11-13-32/h1-9,14-15H,10-13,16H2,(H,30,33)
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1.26E+3 -33.3n/an/an/an/an/a7.222



ACADIA Pharmaceuticals AB



Assay Description
IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...


J Med Chem 52: 1975-82 (2009)


Article DOI: 10.1021/jm801534c
BindingDB Entry DOI: 10.7270/Q25Q4TFP
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50345623
PNG
((S)-2-acetamido-3-((S)-2-((2S,3R)-1-((S)-1-amino-1...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C23H34N5O10P/c1-13(29)19(22(33)26-16(20(24)31)11-15-7-4-3-5-8-15)27-21(32)18-9-6-10-28(18)23(34)17(25-14(2)30)12-38-39(35,36)37/h3-5,7-8,13,16-19,29H,6,9-12H2,1-2H3,(H2,24,31)(H,25,30)(H,26,33)(H,27,32)(H2,35,36,37)/t13-,16+,17+,18+,19+/m1/s1
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1.85E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50345629
PNG
((S)-2-acetamido-3-((S)-2-((S)-1-((S)-1-amino-1-oxo...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C24H36N5O9P/c1-14(2)20(23(33)27-17(21(25)31)12-16-8-5-4-6-9-16)28-22(32)19-10-7-11-29(19)24(34)18(26-15(3)30)13-38-39(35,36)37/h4-6,8-9,14,17-20H,7,10-13H2,1-3H3,(H2,25,31)(H,26,30)(H,27,33)(H,28,32)(H2,35,36,37)/t17-,18-,19-,20-/m0/s1
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1.96E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM29094
PNG
((+/-)-SLV319 | (S)-3-(4-chlorophenyl)-N-(4-chlorop...)
Show SMILES CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(C(=N1)c1ccc(Cl)cc1)c1ccccc1 |w:1.0,c:18|
Show InChI InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)
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2.00E+3 -32.2n/an/an/an/an/a7.222



ACADIA Pharmaceuticals AB



Assay Description
IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...


J Med Chem 52: 1975-82 (2009)


Article DOI: 10.1021/jm801534c
BindingDB Entry DOI: 10.7270/Q25Q4TFP
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50380357
PNG
(CHEMBL2017820)
Show SMILES COc1ccc(CCC(=O)N[C@@H](COP(O)(O)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)cc1OC |r|
Show InChI InChI=1S/C33H45N4O12P/c1-20(2)29(31(40)35-23(33(42)43)17-21-9-6-5-7-10-21)36-30(39)25-11-8-16-37(25)32(41)24(19-49-50(44,45)46)34-28(38)15-13-22-12-14-26(47-3)27(18-22)48-4/h5-7,9-10,12,14,18,20,23-25,29H,8,11,13,15-17,19H2,1-4H3,(H,34,38)(H,35,40)(H,36,39)(H,42,43)(H2,44,45,46)/t23-,24-,25-,29-/m0/s1
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4.04E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM29099
PNG
(dibenzothiazepine, 12g)
Show SMILES CCCCNC(=O)c1ccc2Sc3ccccc3C(=Nc2c1)c1ccccc1Cl |c:19|
Show InChI InChI=1S/C24H21ClN2OS/c1-2-3-14-26-24(28)16-12-13-22-20(15-16)27-23(17-8-4-6-10-19(17)25)18-9-5-7-11-21(18)29-22/h4-13,15H,2-3,14H2,1H3,(H,26,28)
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5.01E+3 -29.9n/an/an/an/an/a7.222



ACADIA Pharmaceuticals AB



Assay Description
IC50 values for test compounds were determined from nonlinear regression analysis of data collected from ligand displacement experiments. The inhibit...


J Med Chem 52: 1975-82 (2009)


Article DOI: 10.1021/jm801534c
BindingDB Entry DOI: 10.7270/Q25Q4TFP
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50380355
PNG
(CHEMBL2017818)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)CCCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C33H45N4O10P/c1-22(2)29(31(40)35-25(33(42)43)20-24-15-7-4-8-16-24)36-30(39)27-17-11-19-37(27)32(41)26(21-47-48(44,45)46)34-28(38)18-10-9-14-23-12-5-3-6-13-23/h3-8,12-13,15-16,22,25-27,29H,9-11,14,17-21H2,1-2H3,(H,34,38)(H,35,40)(H,36,39)(H,42,43)(H2,44,45,46)/t25-,26-,27-,29-/m0/s1
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1.21E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50380356
PNG
(CHEMBL2017819)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C34H41N4O10P/c1-21(2)30(32(41)36-26(34(43)44)18-22-10-4-3-5-11-22)37-31(40)28-16-9-17-38(28)33(42)27(20-48-49(45,46)47)35-29(39)19-24-14-8-13-23-12-6-7-15-25(23)24/h3-8,10-15,21,26-28,30H,9,16-20H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)(H,43,44)(H2,45,46,47)/t26-,27-,28-,30-/m0/s1
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1.57E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Breast cancer type 1 susceptibility protein


(Homo sapiens (Human))
BDBM50380350
PNG
(CHEMBL2017813)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(O)(O)=O)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C36H45N6O11P/c1-21(43)31(35(48)39-27(32(37)45)18-23-9-4-3-5-10-23)41-34(47)30-13-8-16-42(30)36(49)29(20-53-54(50,51)52)40-33(46)28(38-22(2)44)19-24-14-15-25-11-6-7-12-26(25)17-24/h3-7,9-12,14-15,17,21,27-31,43H,8,13,16,18-20H2,1-2H3,(H2,37,45)(H,38,44)(H,39,48)(H,40,46)(H,41,47)(H2,50,51,52)/t21-,27+,28-,29+,30+,31+/m1/s1
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1.94E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay


ACS Med Chem Lett 2: 764-767 (2011)


Article DOI: 10.1021/ml200147a
BindingDB Entry DOI: 10.7270/Q2WH2R0Q
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50246239
PNG
(CHEMBL487229 | N-methyl-N-(2-((2-(1-oxoisoindolin-...)
Show SMILES CN(c1ccccc1CNc1nc(Nc2ccc3C(=O)NCc3c2)ncc1C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)10-26-19-17(22(23,24)25)12-28-21(30-19)29-15-7-8-16-14(9-15)11-27-20(16)32/h3-9,12H,10-11H2,1-2H3,(H,27,32)(H2,26,28,29,30)
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged FAK (unknown origin) assessed as inhibition of poly-Glu-Tyr phosphorylation


Bioorg Med Chem Lett 18: 6071-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.030
BindingDB Entry DOI: 10.7270/Q2C8295H
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50246286
PNG
(CHEMBL488247 | N-methyl-N-(2-((2-(4-(methylsulfony...)
Show SMILES CN(c1ccccc1CNc1nc(Nc2ccc(cc2)S(C)(=O)=O)ncc1C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C21H22F3N5O4S2/c1-29(35(3,32)33)18-7-5-4-6-14(18)12-25-19-17(21(22,23)24)13-26-20(28-19)27-15-8-10-16(11-9-15)34(2,30)31/h4-11,13H,12H2,1-3H3,(H2,25,26,27,28)
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n/an/a 0.940n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged FAK (unknown origin) assessed as inhibition of poly-Glu-Tyr phosphorylation


Bioorg Med Chem Lett 18: 6071-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.030
BindingDB Entry DOI: 10.7270/Q2C8295H
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50246378
PNG
(CHEMBL452341 | N-(2-{[2-(2,2-Dioxo-2,3-dihydro-1H-...)
Show SMILES CN(c1ccccc1CNc1nc(Nc2ccc3NS(=O)(=O)Cc3c2)ncc1C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C21H21F3N6O4S2/c1-30(35(2,31)32)18-6-4-3-5-13(18)10-25-19-16(21(22,23)24)11-26-20(28-19)27-15-7-8-17-14(9-15)12-36(33,34)29-17/h3-9,11,29H,10,12H2,1-2H3,(H2,25,26,27,28)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged FAK (unknown origin) assessed as inhibition of poly-Glu-Tyr phosphorylation


Bioorg Med Chem Lett 18: 6071-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.030
BindingDB Entry DOI: 10.7270/Q2C8295H
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50246060
PNG
(CHEMBL472212 | CHEMBL541649 | N-methyl-N-(2-((2-(2...)
Show SMILES CN(c1ccccc1CNc1nc(Nc2ccc3NC(=O)Cc3c2)ncc1C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)11-26-20-16(22(23,24)25)12-27-21(30-20)28-15-7-8-17-14(9-15)10-19(32)29-17/h3-9,12H,10-11H2,1-2H3,(H,29,32)(H2,26,27,28,30)
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n/an/a 1.5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged FAK (unknown origin) assessed as inhibition of poly-Glu-Tyr phosphorylation


Bioorg Med Chem Lett 18: 6071-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.030
BindingDB Entry DOI: 10.7270/Q2C8295H
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50246140
PNG
(CHEMBL513744 | N-methyl-N-(3-((2-(2-oxoindolin-5-y...)
Show SMILES CN(c1cccc(CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)c1)S(C)(=O)=O
Show InChI InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)16-5-3-4-13(8-16)11-26-20-17(22(23,24)25)12-27-21(30-20)28-15-6-7-18-14(9-15)10-19(32)29-18/h3-9,12H,10-11H2,1-2H3,(H,29,32)(H2,26,27,28,30)
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n/an/a 1.90n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged FAK (unknown origin) assessed as inhibition of poly-Glu-Tyr phosphorylation


Bioorg Med Chem Lett 18: 6071-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.030
BindingDB Entry DOI: 10.7270/Q2C8295H
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50174266
PNG
(CHEMBL198525 | N-(2-(4-(1H-indol-3-yl)-5,6-dihydro...)
Show SMILES O=C(CCCCC1SCC2NC(=O)NC12)NCCN1CCC(=CC1)c1c[nH]c2ccccc12 |c:23|
Show InChI InChI=1S/C25H33N5O2S/c31-23(8-4-3-7-22-24-21(16-33-22)28-25(32)29-24)26-11-14-30-12-9-17(10-13-30)19-15-27-20-6-2-1-5-18(19)20/h1-2,5-6,9,15,21-22,24,27H,3-4,7-8,10-14,16H2,(H,26,31)(H2,28,29,32)
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n/an/a 2n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibitory activity against human SERT transfected in HEK293 cells


Bioorg Med Chem Lett 15: 5307-10 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.030
BindingDB Entry DOI: 10.7270/Q23N22XS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50174266
PNG
(CHEMBL198525 | N-(2-(4-(1H-indol-3-yl)-5,6-dihydro...)
Show SMILES O=C(CCCCC1SCC2NC(=O)NC12)NCCN1CCC(=CC1)c1c[nH]c2ccccc12 |c:23|
Show InChI InChI=1S/C25H33N5O2S/c31-23(8-4-3-7-22-24-21(16-33-22)28-25(32)29-24)26-11-14-30-12-9-17(10-13-30)19-15-27-20-6-2-1-5-18(19)20/h1-2,5-6,9,15,21-22,24,27H,3-4,7-8,10-14,16H2,(H,26,31)(H2,28,29,32)
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n/an/a 2n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Displacement of [3H]serotonin from human SERT expressed in HeLa cells


Bioorg Med Chem Lett 17: 5656-60 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.061
BindingDB Entry DOI: 10.7270/Q2BR8RW3
More data for this
Ligand-Target Pair
PTK2B protein tyrosine kinase 2 beta (PTK2B)


(Homo sapiens (Human))
BDBM50246378
PNG
(CHEMBL452341 | N-(2-{[2-(2,2-Dioxo-2,3-dihydro-1H-...)
Show SMILES CN(c1ccccc1CNc1nc(Nc2ccc3NS(=O)(=O)Cc3c2)ncc1C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C21H21F3N6O4S2/c1-30(35(2,31)32)18-6-4-3-5-13(18)10-25-19-16(21(22,23)24)11-26-20(28-19)27-15-7-8-17-14(9-15)12-36(33,34)29-17/h3-9,11,29H,10,12H2,1-2H3,(H2,25,26,27,28)
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n/an/a 2n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged pyk2 (unknown origin) assessed as inhibition of poly-Glu-Tyr phosphorylation


Bioorg Med Chem Lett 18: 6071-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.030
BindingDB Entry DOI: 10.7270/Q2C8295H
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50121975
PNG
((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...)
Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15|
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of MAMC O-dealkylation mediated by human Cytochrome P450 2D6 expressed in human lymphoblastoid cell line


J Med Chem 46: 74-86 (2002)


Article DOI: 10.1021/jm0209578
BindingDB Entry DOI: 10.7270/Q2K64JSD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PTK2B protein tyrosine kinase 2 beta (PTK2B)


(Homo sapiens (Human))
BDBM50246239
PNG
(CHEMBL487229 | N-methyl-N-(2-((2-(1-oxoisoindolin-...)
Show SMILES CN(c1ccccc1CNc1nc(Nc2ccc3C(=O)NCc3c2)ncc1C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)10-26-19-17(22(23,24)25)12-28-21(30-19)29-15-7-8-16-14(9-15)11-27-20(16)32/h3-9,12H,10-11H2,1-2H3,(H,27,32)(H2,26,28,29,30)
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n/an/a 5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged pyk2 (unknown origin) assessed as inhibition of poly-Glu-Tyr phosphorylation


Bioorg Med Chem Lett 18: 6071-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.030
BindingDB Entry DOI: 10.7270/Q2C8295H
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50189523
PNG
(CHEMBL379107 | N-(4-(3-(4-(2-(bis(4-fluorophenyl)m...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccc(NC(=O)CCCCCCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)cc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C49H68F2N6O4S/c50-40-22-18-38(19-23-40)48(39-20-24-41(51)25-21-39)61-35-34-57-32-30-56(31-33-57)29-11-12-37-16-26-42(27-17-37)53-46(59)15-7-5-3-1-2-4-6-10-28-52-45(58)14-9-8-13-44-47-43(36-62-44)54-49(60)55-47/h16-27,43-44,47-48H,1-15,28-36H2,(H,52,58)(H,53,59)(H2,54,55,60)
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n/an/a 5n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at dopamine transporter


Bioorg Med Chem Lett 16: 4664-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.097
BindingDB Entry DOI: 10.7270/Q26H4H1T
More data for this
Ligand-Target Pair
PTK2B protein tyrosine kinase 2 beta (PTK2B)


(Homo sapiens (Human))
BDBM50246330
PNG
(1-{6-[4-((1R,2R)-2-Dimethylamino-cyclopentylamino)...)
Show SMILES CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3C4CCC(N4C(C)=O)c3c2)ncc1C(F)(F)F |r,TLB:26:25:19.18:21,THB:15:16:19.18:21,22:21:19.18:16.25|
Show InChI InChI=1S/C24H29F3N6O/c1-13(34)33-19-9-10-20(33)16-11-14(7-8-15(16)19)29-23-28-12-17(24(25,26)27)22(31-23)30-18-5-4-6-21(18)32(2)3/h7-8,11-12,18-21H,4-6,9-10H2,1-3H3,(H2,28,29,30,31)/t18-,19?,20?,21-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged pyk2 (unknown origin) assessed as inhibition of poly-Glu-Tyr phosphorylation


Bioorg Med Chem Lett 18: 6071-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.030
BindingDB Entry DOI: 10.7270/Q2C8295H
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50246187
PNG
(5-(4-(3-(methylsulfonyl)benzylamino)-5-(trifluorom...)
Show SMILES CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)c1
Show InChI InChI=1S/C21H18F3N5O3S/c1-33(31,32)15-4-2-3-12(7-15)10-25-19-16(21(22,23)24)11-26-20(29-19)27-14-5-6-17-13(8-14)9-18(30)28-17/h2-8,11H,9-10H2,1H3,(H,28,30)(H2,25,26,27,29)
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n/an/a 9n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged FAK (unknown origin) assessed as inhibition of poly-Glu-Tyr phosphorylation


Bioorg Med Chem Lett 18: 6071-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.030
BindingDB Entry DOI: 10.7270/Q2C8295H
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50189522
PNG
(CHEMBL375179 | N-(4-(3-(4-(2-(benzhydryloxy)ethyl)...)
Show SMILES SCCCCCCCCCCC(=O)Nc1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
Show InChI InChI=1S/C39H55N3O2S/c43-38(21-13-5-3-1-2-4-6-14-33-45)40-37-24-22-34(23-25-37)16-15-26-41-27-29-42(30-28-41)31-32-44-39(35-17-9-7-10-18-35)36-19-11-8-12-20-36/h7-12,17-20,22-25,39,45H,1-6,13-16,21,26-33H2,(H,40,43)
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n/an/a 10n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at dopamine transporter


Bioorg Med Chem Lett 16: 4664-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.097
BindingDB Entry DOI: 10.7270/Q26H4H1T
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50189524
PNG
(CHEMBL378039 | N-(4-(3-(4-(2-(benzhydryloxy)ethyl)...)
Show SMILES O=C(CCCCC1SCC2NC(=O)NC12)Nc1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
Show InChI InChI=1S/C38H49N5O3S/c44-35(16-8-7-15-34-36-33(28-47-34)40-38(45)41-36)39-32-19-17-29(18-20-32)10-9-21-42-22-24-43(25-23-42)26-27-46-37(30-11-3-1-4-12-30)31-13-5-2-6-14-31/h1-6,11-14,17-20,33-34,36-37H,7-10,15-16,21-28H2,(H,39,44)(H2,40,41,45)
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n/an/a 11n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at dopamine transporter


Bioorg Med Chem Lett 16: 4664-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.097
BindingDB Entry DOI: 10.7270/Q26H4H1T
More data for this
Ligand-Target Pair
PTK2B protein tyrosine kinase 2 beta (PTK2B)


(Homo sapiens (Human))
BDBM50246188
PNG
(5-(4-(2-(methylsulfonyl)benzylamino)-5-(trifluorom...)
Show SMILES CS(=O)(=O)c1ccccc1CNc1nc(Nc2ccc3NC(=O)Cc3c2)ncc1C(F)(F)F
Show InChI InChI=1S/C21H18F3N5O3S/c1-33(31,32)17-5-3-2-4-12(17)10-25-19-15(21(22,23)24)11-26-20(29-19)27-14-6-7-16-13(8-14)9-18(30)28-16/h2-8,11H,9-10H2,1H3,(H,28,30)(H2,25,26,27,29)
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n/an/a 15n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged pyk2 (unknown origin) assessed as inhibition of poly-Glu-Tyr phosphorylation


Bioorg Med Chem Lett 18: 6071-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.030
BindingDB Entry DOI: 10.7270/Q2C8295H
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50246096
PNG
(CHEMBL471526 | N2-(1H-indazol-5-yl)-N4-(pyridin-2-...)
Show SMILES FC(F)(F)c1cnc(Nc2ccc3[nH]ncc3c2)nc1NCc1ccccn1
Show InChI InChI=1S/C18H14F3N7/c19-18(20,21)14-10-24-17(26-12-4-5-15-11(7-12)8-25-28-15)27-16(14)23-9-13-3-1-2-6-22-13/h1-8,10H,9H2,(H,25,28)(H2,23,24,26,27)
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n/an/a 16n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged FAK (unknown origin) assessed as inhibition of poly-Glu-Tyr phosphorylation


Bioorg Med Chem Lett 18: 6071-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.030
BindingDB Entry DOI: 10.7270/Q2C8295H
More data for this
Ligand-Target Pair
PTK2B protein tyrosine kinase 2 beta (PTK2B)


(Homo sapiens (Human))
BDBM50246189
PNG
(5-(4-(2-(pyrrolidin-1-ylsulfonyl)benzylamino)-5-(t...)
Show SMILES FC(F)(F)c1cnc(Nc2ccc3NC(=O)Cc3c2)nc1NCc1ccccc1S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C24H23F3N6O3S/c25-24(26,27)18-14-29-23(30-17-7-8-19-16(11-17)12-21(34)31-19)32-22(18)28-13-15-5-1-2-6-20(15)37(35,36)33-9-3-4-10-33/h1-2,5-8,11,14H,3-4,9-10,12-13H2,(H,31,34)(H2,28,29,30,32)
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n/an/a 17n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged pyk2 (unknown origin) assessed as inhibition of poly-Glu-Tyr phosphorylation


Bioorg Med Chem Lett 18: 6071-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.030
BindingDB Entry DOI: 10.7270/Q2C8295H
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50189526
PNG
(CHEMBL263770 | N-(4-(3-(4-(2-(bis(4-fluorophenyl)m...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccc(NC(=O)CCCCCCCCCCS)cc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C39H53F2N3O2S/c40-35-18-14-33(15-19-35)39(34-16-20-36(41)21-17-34)46-30-29-44-27-25-43(26-28-44)24-9-10-32-12-22-37(23-13-32)42-38(45)11-7-5-3-1-2-4-6-8-31-47/h12-23,39,47H,1-11,24-31H2,(H,42,45)
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n/an/a 18n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at dopamine transporter


Bioorg Med Chem Lett 16: 4664-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.097
BindingDB Entry DOI: 10.7270/Q26H4H1T
More data for this
Ligand-Target Pair
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