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Compile Data Set for Download or QSAR

Found 576 hits with Last Name = 'fry' and Initial = 'e'   
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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078161
PNG
(CHEMBL3417702)
Show SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-21.22,-16.71,;-19.99,-16.7,;-19.23,-15.36,;-19.85,-14.3,;-20.46,-15.37,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C46H54N6O7S/c1-4-60(55,56)51-24-22-50(23-25-51)35-17-19-36(20-18-35)59-32-41-43(33(2)47-48(41)3)40-14-8-13-38-39(15-9-29-58-42-16-7-11-34-10-5-6-12-37(34)42)45(46(53)54)52(44(38)40)26-21-49-27-30-57-31-28-49/h5-8,10-14,16-20H,4,9,15,21-32H2,1-3H3,(H,53,54)
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0.200n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078159
PNG
(CHEMBL3417700)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-19.84,-16.43,;-19.23,-15.36,;-19.85,-14.29,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C46H52N6O6/c1-32-43(41(48(3)47-32)31-58-36-18-16-35(17-19-36)51-23-21-50(22-24-51)33(2)53)40-13-7-12-38-39(14-8-28-57-42-15-6-10-34-9-4-5-11-37(34)42)45(46(54)55)52(44(38)40)25-20-49-26-29-56-30-27-49/h4-7,9-13,15-19H,8,14,20-31H2,1-3H3,(H,54,55)
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0.240n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078162
PNG
(CHEMBL3417703)
Show SMILES CCCS(=O)(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-22.14,-17.78,;-21.53,-16.71,;-19.99,-16.7,;-19.23,-15.36,;-19.85,-14.3,;-20.46,-15.37,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C47H56N6O7S/c1-4-32-61(56,57)52-24-22-51(23-25-52)36-17-19-37(20-18-36)60-33-42-44(34(2)48-49(42)3)41-14-8-13-39-40(15-9-29-59-43-16-7-11-35-10-5-6-12-38(35)43)46(47(54)55)53(45(39)41)26-21-50-27-30-58-31-28-50/h5-8,10-14,16-20H,4,9,15,21-33H2,1-3H3,(H,54,55)
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0.310n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11108
PNG
((2S)-1-{[(2S,5R)-5-{[(6-bromo-2H-1,3-benzodioxol-5...)
Show SMILES Brc1cc2OCOc2cc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C18H20BrN3O4/c19-13-6-16-17(26-10-25-16)7-15(13)24-9-11-3-4-14(21-11)18(23)22-5-1-2-12(22)8-20/h6-7,11-12,14,21H,1-5,9-10H2/t11-,12+,14+/m1/s1
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0.410n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078160
PNG
(CHEMBL3417701)
Show SMILES Cc1nn(C)c(COc2ccc(cc2)N2CCN(CC2)S(C)(=O)=O)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-2.81,-12.36,;-3.79,-13.11,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-6.15,-13.92,;-7.69,-13.93,;-8.44,-15.28,;-9.98,-15.29,;-10.74,-16.63,;-12.28,-16.64,;-13.06,-15.32,;-12.3,-13.98,;-10.76,-13.96,;-14.6,-15.33,;-15.37,-16.67,;-16.91,-16.68,;-17.68,-15.35,;-16.92,-14.01,;-15.38,-14,;-19.23,-15.36,;-19.85,-14.3,;-19.83,-16.43,;-20.46,-15.37,;-5.26,-12.68,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,)|
Show InChI InChI=1S/C45H52N6O7S/c1-32-42(40(47(2)46-32)31-58-35-18-16-34(17-19-35)49-21-23-50(24-22-49)59(3,54)55)39-13-7-12-37-38(14-8-28-57-41-15-6-10-33-9-4-5-11-36(33)41)44(45(52)53)51(43(37)39)25-20-48-26-29-56-30-27-48/h4-7,9-13,15-19H,8,14,20-31H2,1-3H3,(H,52,53)
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0.430n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078163
PNG
(CHEMBL3417704)
Show SMILES CN(C)S(=O)(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-21.22,-16.71,;-19.99,-16.7,;-19.36,-17.76,;-19.23,-15.36,;-19.85,-14.3,;-20.46,-15.37,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C46H55N7O7S/c1-33-43(41(49(4)47-33)32-60-36-19-17-35(18-20-36)51-22-24-52(25-23-51)61(56,57)48(2)3)40-14-8-13-38-39(15-9-29-59-42-16-7-11-34-10-5-6-12-37(34)42)45(46(54)55)53(44(38)40)26-21-50-27-30-58-31-28-50/h5-8,10-14,16-20H,9,15,21-32H2,1-4H3,(H,54,55)
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0.450n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11103
PNG
(2-cyanopyrrolidine 21aj | 5-chloro-6-{[(2R,5S)-5-{...)
Show SMILES OC(=O)c1cnc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C17H19ClN4O4/c18-13-6-10(17(24)25)8-20-15(13)26-9-11-3-4-14(21-11)16(23)22-5-1-2-12(22)7-19/h6,8,11-12,14,21H,1-5,9H2,(H,24,25)/t11-,12+,14+/m1/s1
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0.450n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078164
PNG
(CHEMBL3417705)
Show SMILES Cc1nn(C)c(COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)N2CCOCC2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-2.81,-12.36,;-3.79,-13.11,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-6.15,-13.92,;-7.69,-13.93,;-8.44,-15.28,;-9.98,-15.29,;-10.74,-16.63,;-12.28,-16.64,;-13.06,-15.32,;-12.3,-13.98,;-10.76,-13.96,;-14.6,-15.33,;-15.37,-16.67,;-16.91,-16.68,;-17.68,-15.35,;-16.92,-14.01,;-15.38,-14,;-19.23,-15.36,;-19.85,-14.3,;-18.62,-14.29,;-19.99,-16.7,;-19.21,-18.03,;-19.97,-19.37,;-21.51,-19.38,;-22.29,-18.05,;-21.53,-16.71,;-5.26,-12.68,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,)|
Show InChI InChI=1S/C48H57N7O8S/c1-35-45(43(50(2)49-35)34-63-38-17-15-37(16-18-38)52-20-22-53(23-21-52)64(58,59)54-27-32-61-33-28-54)42-12-6-11-40-41(13-7-29-62-44-14-5-9-36-8-3-4-10-39(36)44)47(48(56)57)55(46(40)42)24-19-51-25-30-60-31-26-51/h3-6,8-12,14-18H,7,13,19-34H2,1-2H3,(H,56,57)
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0.480n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11087
PNG
((2S)-1-{[(2S,5R)-5-(2-chloro-4-cyanophenoxymethyl)...)
Show SMILES Clc1cc(ccc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N)C#N |r|
Show InChI InChI=1S/C18H19ClN4O2/c19-15-8-12(9-20)3-6-17(15)25-11-13-4-5-16(22-13)18(24)23-7-1-2-14(23)10-21/h3,6,8,13-14,16,22H,1-2,4-5,7,11H2/t13-,14+,16+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11110
PNG
((2S)-1-{[(2S,5R)-5-(2,4-dichloro-5-nitrophenoxymet...)
Show SMILES [O-][N+](=O)c1cc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Cl)cc1Cl |r|
Show InChI InChI=1S/C17H18Cl2N4O4/c18-12-6-13(19)16(7-15(12)23(25)26)27-9-10-3-4-14(21-10)17(24)22-5-1-2-11(22)8-20/h6-7,10-11,14,21H,1-5,9H2/t10-,11+,14+/m1/s1
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0.630n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11101
PNG
(2-cyanopyrrolidine 21ah | 3-bromo-4-{[(2R,5S)-5-{[...)
Show SMILES OC(=O)c1ccc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Br)c1 |r|
Show InChI InChI=1S/C18H20BrN3O4/c19-14-8-11(18(24)25)3-6-16(14)26-10-12-4-5-15(21-12)17(23)22-7-1-2-13(22)9-20/h3,6,8,12-13,15,21H,1-2,4-5,7,10H2,(H,24,25)/t12-,13+,15+/m1/s1
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0.660n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11112
PNG
(2-cyanopyrrolidine 21as | N-(4-chloro-3-{[(2R,5S)-...)
Show SMILES Clc1ccc(NC(=O)c2ccn[nH]2)cc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C21H23ClN6O3/c22-16-5-3-13(26-20(29)17-7-8-24-27-17)10-19(16)31-12-14-4-6-18(25-14)21(30)28-9-1-2-15(28)11-23/h3,5,7-8,10,14-15,18,25H,1-2,4,6,9,12H2,(H,24,27)(H,26,29)/t14-,15+,18+/m1/s1
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0.660n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11107
PNG
((2S)-1-{[(2S,5R)-5-(2-bromo-4-methanesulfonylpheno...)
Show SMILES CS(=O)(=O)c1ccc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Br)c1 |r|
Show InChI InChI=1S/C18H22BrN3O4S/c1-27(24,25)14-5-7-17(15(19)9-14)26-11-12-4-6-16(21-12)18(23)22-8-2-3-13(22)10-20/h5,7,9,12-13,16,21H,2-4,6,8,11H2,1H3/t12-,13+,16+/m1/s1
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0.680n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11104
PNG
(2-cyanopyrrolidine 21ak | 6-chloro-5-{[(2R,5S)-5-{...)
Show SMILES OC(=O)c1cnc(Cl)c(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c1 |r|
Show InChI InChI=1S/C17H19ClN4O4/c18-15-14(6-10(8-20-15)17(24)25)26-9-11-3-4-13(21-11)16(23)22-5-1-2-12(22)7-19/h6,8,11-13,21H,1-5,9H2,(H,24,25)/t11-,12+,13+/m1/s1
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0.680n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11090
PNG
((2S)-1-{[(2S,5R)-5-{[(2-chloropyridin-3-yl)oxy]met...)
Show SMILES Clc1ncccc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C16H19ClN4O2/c17-15-14(4-1-7-19-15)23-10-11-5-6-13(20-11)16(22)21-8-2-3-12(21)9-18/h1,4,7,11-13,20H,2-3,5-6,8,10H2/t11-,12+,13+/m1/s1
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0.720n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11111
PNG
(2-cyanopyrrolidine 21ar | N-(3-bromo-4-{[(2R,5S)-5...)
Show SMILES Brc1cc(NS(=O)(=O)c2ccccc2)ccc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C23H25BrN4O4S/c24-20-13-16(27-33(30,31)19-6-2-1-3-7-19)9-11-22(20)32-15-17-8-10-21(26-17)23(29)28-12-4-5-18(28)14-25/h1-3,6-7,9,11,13,17-18,21,26-27H,4-5,8,10,12,15H2/t17-,18+,21+/m1/s1
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0.730n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11100
PNG
(2-cyanopyrrolidine 21ag | 4-chloro-3-{[(2R,5S)-5-{...)
Show SMILES OC(=O)c1ccc(Cl)c(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c1 |r|
Show InChI InChI=1S/C18H20ClN3O4/c19-14-5-3-11(18(24)25)8-16(14)26-10-12-4-6-15(21-12)17(23)22-7-1-2-13(22)9-20/h3,5,8,12-13,15,21H,1-2,4,6-7,10H2,(H,24,25)/t12-,13+,15+/m1/s1
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0.820n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11085
PNG
((2S)-1-{[(2S,5R)-5-(2-chlorophenoxymethyl)pyrrolid...)
Show SMILES Clc1ccccc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C17H20ClN3O2/c18-14-5-1-2-6-16(14)23-11-12-7-8-15(20-12)17(22)21-9-3-4-13(21)10-19/h1-2,5-6,12-13,15,20H,3-4,7-9,11H2/t12-,13+,15+/m1/s1
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0.850n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11098
PNG
(2-cyanopyrrolidine 21ae | 3-chloro-4-{[(2R,5S)-5-{...)
Show SMILES OC(=O)c1ccc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C18H20ClN3O4/c19-14-8-11(18(24)25)3-6-16(14)26-10-12-4-5-15(21-12)17(23)22-7-1-2-13(22)9-20/h3,6,8,12-13,15,21H,1-2,4-5,7,10H2,(H,24,25)/t12-,13+,15+/m1/s1
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0.930n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11102
PNG
(2-cyanopyrrolidine 21ai | 4-bromo-3-{[(2R,5S)-5-{[...)
Show SMILES OC(=O)c1ccc(Br)c(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c1 |r|
Show InChI InChI=1S/C18H20BrN3O4/c19-14-5-3-11(18(24)25)8-16(14)26-10-12-4-6-15(21-12)17(23)22-7-1-2-13(22)9-20/h3,5,8,12-13,15,21H,1-2,4,6-7,10H2,(H,24,25)/t12-,13+,15+/m1/s1
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1n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50315783
PNG
(2-(4-Piperidin-4-ylphenyl)-1H-benzimidazole-4-carb...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C19H20N4O/c20-18(24)15-2-1-3-16-17(15)23-19(22-16)14-6-4-12(5-7-14)13-8-10-21-11-9-13/h1-7,13,21H,8-11H2,(H2,20,24)(H,22,23)
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1n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP2 by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50300014
PNG
(2-(4-(Pyridin-4-yl)phenyl)-1H-benzimidazole-4-carb...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C19H14N4O/c20-18(24)15-2-1-3-16-17(15)23-19(22-16)14-6-4-12(5-7-14)13-8-10-21-11-9-13/h1-11H,(H2,20,24)(H,22,23)
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1n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP2 by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300015
PNG
(2-(4-(Pyridin-3-yl)phenyl)-1H-benzo[d]imidazole-4-...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C19H14N4O/c20-18(24)15-4-1-5-16-17(15)23-19(22-16)13-8-6-12(7-9-13)14-3-2-10-21-11-14/h1-11H,(H2,20,24)(H,22,23)
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1n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50315779
PNG
((S)-2-(2-Fluoro-4-(pyrrolidin-2-yl)phenyl)-1H-benz...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1F)[C@@H]1CCCN1 |r|
Show InChI InChI=1S/C18H17FN4O/c19-13-9-10(14-5-2-8-21-14)6-7-11(13)18-22-15-4-1-3-12(17(20)24)16(15)23-18/h1,3-4,6-7,9,14,21H,2,5,8H2,(H2,20,24)(H,22,23)/t14-/m0/s1
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1n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IV


(Rattus norvegicus (rat))
BDBM11644
PNG
((2S)-1-[(2S)-2-amino-2-cyclopentylacetyl]pyrrolidi...)
Show SMILES N[C@@H](C1CCCC1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C12H19N3O/c13-8-10-6-3-7-15(10)12(16)11(14)9-4-1-2-5-9/h9-11H,1-7,14H2/t10-,11-/m0/s1
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1 -50.9n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The DPP activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and meas...


Biochemistry 45: 7474-82 (2006)


Article DOI: 10.1021/bi060184f
BindingDB Entry DOI: 10.7270/Q2P26WCG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11644
PNG
((2S)-1-[(2S)-2-amino-2-cyclopentylacetyl]pyrrolidi...)
Show SMILES N[C@@H](C1CCCC1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C12H19N3O/c13-8-10-6-3-7-15(10)12(16)11(14)9-4-1-2-5-9/h9-11H,1-7,14H2/t10-,11-/m0/s1
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1 -50.9n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The DPP activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and meas...


Biochemistry 45: 7474-82 (2006)


Article DOI: 10.1021/bi060184f
BindingDB Entry DOI: 10.7270/Q2P26WCG
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM15956
PNG
(Aminopyridine-Based Inhibitor 18b | N-(4-Amino-5-c...)
Show SMILES COc1cc(c(OC)cc1CC(=O)Nc1cc(N)c(C#N)c(OC(C)C)n1)S(C)(=O)=O
Show InChI InChI=1S/C20H24N4O6S/c1-11(2)30-20-13(10-21)14(22)8-18(24-20)23-19(25)7-12-6-16(29-4)17(31(5,26)27)9-15(12)28-3/h6,8-9,11H,7H2,1-5H3,(H3,22,23,24,25)
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1n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
Ser/Thr-kinase selectivity assays were performed using a radioactive FlashPlate-based assay platform. Substrate incorporated radioactivity was counte...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11105
PNG
(2-cyanopyrrolidine 21al | 5-carboxy-2-chloro-3-{[(...)
Show SMILES OC(=O)c1cc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Cl)[n+]([O-])c1 |r|
Show InChI InChI=1S/C17H19ClN4O5/c18-15-14(6-10(17(24)25)8-22(15)26)27-9-11-3-4-13(20-11)16(23)21-5-1-2-12(21)7-19/h6,8,11-13,20H,1-5,9H2,(H,24,25)/t11-,12+,13+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11106
PNG
((2S)-1-{[(2S,5R)-5-(2-chloro-4-methanesulfonylphen...)
Show SMILES CS(=O)(=O)c1ccc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C18H22ClN3O4S/c1-27(24,25)14-5-7-17(15(19)9-14)26-11-12-4-6-16(21-12)18(23)22-8-2-3-13(22)10-20/h5,7,9,12-13,16,21H,2-4,6,8,11H2,1H3/t12-,13+,16+/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50315779
PNG
((S)-2-(2-Fluoro-4-(pyrrolidin-2-yl)phenyl)-1H-benz...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1F)[C@@H]1CCCN1 |r|
Show InChI InChI=1S/C18H17FN4O/c19-13-9-10(14-5-2-8-21-14)6-7-11(13)18-22-15-4-1-3-12(17(20)24)16(15)23-18/h1,3-4,6-7,9,14,21H,2,5,8H2,(H2,20,24)(H,22,23)/t14-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP2 by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11109
PNG
(2-cyanopyrrolidine 21ap | 4-{[(2R,5S)-5-{[(2S)-2-c...)
Show SMILES OC(=O)c1ccc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c2ccccc12 |r|
Show InChI InChI=1S/C22H23N3O4/c23-12-15-4-3-11-25(15)21(26)19-9-7-14(24-19)13-29-20-10-8-18(22(27)28)16-5-1-2-6-17(16)20/h1-2,5-6,8,10,14-15,19,24H,3-4,7,9,11,13H2,(H,27,28)/t14-,15+,19+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078155
PNG
(CHEMBL3417697)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-7.41,-13.93,;-6.18,-13.93,;-5.27,-15.18,;-3.8,-14.7,;-2.8,-15.42,;-3.8,-13.16,;-2.81,-12.42,;-5.26,-12.7,;-5.75,-11.24,;-7.28,-10.92,;-7.77,-9.46,;-6.73,-8.28,;-5.22,-8.61,;-3.98,-7.73,;-3.99,-6.18,;-2.65,-5.41,;-2.66,-3.86,;-1.33,-3.08,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.58,;-1.29,-8.07,;-.35,-8.87,;-1.06,-6.85,;-3.2,-10.06,;-2.28,-11.29,;-.75,-11.11,;.17,-12.35,;1.71,-12.18,;2.63,-13.42,;2.01,-14.83,;.48,-15.01,;-.44,-13.77,;-4.74,-10.07,)|
Show InChI InChI=1S/C34H38N4O4/c1-23-31(24(2)36(3)35-23)29-13-7-12-27-28(14-8-20-42-30-15-6-10-25-9-4-5-11-26(25)30)33(34(39)40)38(32(27)29)17-16-37-18-21-41-22-19-37/h4-7,9-13,15H,8,14,16-22H2,1-3H3,(H,39,40)
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1.5n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11088
PNG
((2S)-1-{[(2S,5R)-5-(2,4-dichlorophenoxymethyl)pyrr...)
Show SMILES Clc1ccc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C17H19Cl2N3O2/c18-11-3-6-16(14(19)8-11)24-10-12-4-5-15(21-12)17(23)22-7-1-2-13(22)9-20/h3,6,8,12-13,15,21H,1-2,4-5,7,10H2/t12-,13+,15+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11099
PNG
(2-cyanopyrrolidine 21af | 4-{[(2R,5S)-5-{[(2S)-2-c...)
Show SMILES COc1cc(ccc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N)C(O)=O |r|
Show InChI InChI=1S/C19H23N3O5/c1-26-17-9-12(19(24)25)4-7-16(17)27-11-13-5-6-15(21-13)18(23)22-8-2-3-14(22)10-20/h4,7,9,13-15,21H,2-3,5-6,8,11H2,1H3,(H,24,25)/t13-,14+,15+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078165
PNG
(CHEMBL3417706)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(Cc4cccnc4)c23)cc1 |(19.93,14.21,;19.31,15.27,;19.92,16.34,;17.77,15.26,;16.99,16.59,;15.45,16.59,;14.69,15.25,;15.46,13.92,;17,13.93,;13.15,15.25,;12.38,13.91,;10.84,13.91,;10.07,15.24,;8.52,15.23,;7.76,13.9,;6.22,13.89,;5.3,15.13,;3.84,14.63,;2.84,15.35,;3.86,13.09,;2.87,12.35,;5.32,12.66,;5.8,11.19,;7.33,10.86,;7.8,9.4,;6.76,8.24,;5.25,8.57,;4.01,7.7,;4.01,6.16,;2.67,5.39,;2.67,3.85,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;2.78,8.56,;1.33,8.05,;.4,8.86,;1.09,6.84,;3.25,10.03,;2.34,11.27,;.8,11.1,;.19,9.69,;-1.34,9.51,;-2.26,10.75,;-1.64,12.16,;-.11,12.34,;4.78,10.03,;10.83,16.58,;12.37,16.58,)|
Show InChI InChI=1S/C46H46N6O5/c1-31-43(41(48-49(31)3)30-57-36-20-18-35(19-21-36)51-25-23-50(24-26-51)32(2)53)40-15-7-14-38-39(16-9-27-56-42-17-6-12-34-11-4-5-13-37(34)42)45(46(54)55)52(44(38)40)29-33-10-8-22-47-28-33/h4-8,10-15,17-22,28H,9,16,23-27,29-30H2,1-3H3,(H,54,55)
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1.80n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078158
PNG
(CHEMBL3417699)
Show SMILES CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(C)nn(C)c3COc3ccc(cc3)N3CCNCC3)c2n1CCN1CCOCC1 |(-2.22,9.38,;-1.29,8.57,;.16,9.07,;1.32,8.06,;1.09,6.85,;2.78,8.56,;4.01,7.7,;4.01,6.16,;2.67,5.39,;2.67,3.85,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;5.25,8.57,;6.76,8.24,;7.8,9.4,;7.33,10.86,;5.8,11.19,;5.32,12.66,;3.87,13.12,;2.87,12.39,;3.87,14.66,;5.34,15.13,;5.72,16.3,;6.24,13.88,;7.78,13.86,;8.56,15.19,;10.1,15.17,;10.89,16.5,;12.43,16.48,;13.18,15.13,;12.4,13.81,;10.86,13.83,;14.72,15.12,;15.51,16.44,;17.05,16.42,;17.8,15.07,;17.01,13.75,;15.47,13.77,;4.78,10.03,;3.25,10.03,;2.34,11.27,;.8,11.1,;-.11,12.34,;-1.64,12.17,;-2.55,13.41,;-1.93,14.82,;-.4,14.99,;.51,13.75,)|
Show InChI InChI=1S/C46H54N6O5/c1-4-55-46(53)45-39(15-9-29-56-42-16-7-11-34-10-5-6-12-37(34)42)38-13-8-14-40(44(38)52(45)26-25-50-27-30-54-31-28-50)43-33(2)48-49(3)41(43)32-57-36-19-17-35(18-20-36)51-23-21-47-22-24-51/h5-8,10-14,16-20,47H,4,9,15,21-32H2,1-3H3
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2n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM15908
PNG
(Aminopyridine-Based Inhibitor 6o | N-(4-Amino-5-cy...)
Show SMILES CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N
Show InChI InChI=1S/C18H20N4O4/c1-4-26-18-13(10-19)14(20)9-16(22-18)21-17(23)8-11-7-12(24-2)5-6-15(11)25-3/h5-7,9H,4,8H2,1-3H3,(H3,20,21,22,23)
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2n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
Ser/Thr-kinase selectivity assays were performed using a radioactive FlashPlate-based assay platform. Substrate incorporated radioactivity was counte...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11097
PNG
(2-cyanopyrrolidine 21ad | 4-{[(2R,5S)-5-{[(2S)-2-c...)
Show SMILES CC(C)c1cc(ccc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N)C(O)=O |r|
Show InChI InChI=1S/C21H27N3O4/c1-13(2)17-10-14(21(26)27)5-8-19(17)28-12-15-6-7-18(23-15)20(25)24-9-3-4-16(24)11-22/h5,8,10,13,15-16,18,23H,3-4,6-7,9,12H2,1-2H3,(H,26,27)/t15-,16+,18+/m1/s1
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2n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11645
PNG
(2-{[8-(3-aminopiperidin-1-yl)-1,3-dimethyl-2,6-dio...)
Show SMILES Cn1c2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3
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2 -49.2n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The DPP activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and meas...


Biochemistry 45: 7474-82 (2006)


Article DOI: 10.1021/bi060184f
BindingDB Entry DOI: 10.7270/Q2P26WCG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50315790
PNG
(6-Fluoro-2-(4-pyrrolidin-2-ylphenyl)-1H-benzimidaz...)
Show SMILES NC(=O)c1cc(F)cc2[nH]c(nc12)-c1ccc(cc1)C1CCCN1
Show InChI InChI=1S/C18H17FN4O/c19-12-8-13(17(20)24)16-15(9-12)22-18(23-16)11-5-3-10(4-6-11)14-2-1-7-21-14/h3-6,8-9,14,21H,1-2,7H2,(H2,20,24)(H,22,23)
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2n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50315792
PNG
(6-Fluoro-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-1H-b...)
Show SMILES NC(=O)c1cc(F)cc2[nH]c(nc12)-c1ccc(cc1F)C1CCCN1
Show InChI InChI=1S/C18H16F2N4O/c19-10-7-12(17(21)25)16-15(8-10)23-18(24-16)11-4-3-9(6-13(11)20)14-2-1-5-22-14/h3-4,6-8,14,22H,1-2,5H2,(H2,21,25)(H,23,24)
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2n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50315795
PNG
(6-Fluoro-2-(2-fluoro-4-piperidin-2-ylphenyl)-1H-be...)
Show SMILES NC(=O)c1cc(F)cc2[nH]c(nc12)-c1ccc(cc1F)C1CCCCN1
Show InChI InChI=1S/C19H18F2N4O/c20-11-8-13(18(22)26)17-16(9-11)24-19(25-17)12-5-4-10(7-14(12)21)15-3-1-2-6-23-15/h4-5,7-9,15,23H,1-3,6H2,(H2,22,26)(H,24,25)
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2n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300016
PNG
(2-(4-(Pyridin-2-yl)phenyl)-1H-benzo[d]imidazole-4-...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C19H14N4O/c20-18(24)14-4-3-6-16-17(14)23-19(22-16)13-9-7-12(8-10-13)15-5-1-2-11-21-15/h1-11H,(H2,20,24)(H,22,23)
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2n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300014
PNG
(2-(4-(Pyridin-4-yl)phenyl)-1H-benzimidazole-4-carb...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C19H14N4O/c20-18(24)15-2-1-3-16-17(15)23-19(22-16)14-6-4-12(5-7-14)13-8-10-21-11-9-13/h1-11H,(H2,20,24)(H,22,23)
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2n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50300016
PNG
(2-(4-(Pyridin-2-yl)phenyl)-1H-benzo[d]imidazole-4-...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C19H14N4O/c20-18(24)14-4-3-6-16-17(14)23-19(22-16)13-9-7-12(8-10-13)15-5-1-2-11-21-15/h1-11H,(H2,20,24)(H,22,23)
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2n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP2 by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50315780
PNG
(2-(4-Pyrrolidin-2-ylphenyl)-1H-benzimidazole-4-car...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)C1CCCN1
Show InChI InChI=1S/C18H18N4O/c19-17(23)13-3-1-4-15-16(13)22-18(21-15)12-8-6-11(7-9-12)14-5-2-10-20-14/h1,3-4,6-9,14,20H,2,5,10H2,(H2,19,23)(H,21,22)
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2n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP2 by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50315783
PNG
(2-(4-Piperidin-4-ylphenyl)-1H-benzimidazole-4-carb...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C19H20N4O/c20-18(24)15-2-1-3-16-17(15)23-19(22-16)14-6-4-12(5-7-14)13-8-10-21-11-9-13/h1-7,13,21H,8-11H2,(H2,20,24)(H,22,23)
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2n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting


J Med Chem 53: 3142-53 (2010)


Article DOI: 10.1021/jm901775y
BindingDB Entry DOI: 10.7270/Q2N879XR
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078157
PNG
(CHEMBL3417698)
Show SMILES Cc1nn(C)c(COc2ccccc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-2.81,-12.36,;-3.79,-13.11,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-6.15,-13.92,;-7.69,-13.93,;-8.44,-15.28,;-9.98,-15.29,;-10.74,-16.63,;-12.28,-16.64,;-13.06,-15.32,;-12.3,-13.98,;-10.76,-13.96,;-5.26,-12.68,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,)|
Show InChI InChI=1S/C40H42N4O5/c1-28-37(35(42(2)41-28)27-49-30-13-4-3-5-14-30)34-17-9-16-32-33(18-10-24-48-36-19-8-12-29-11-6-7-15-31(29)36)39(40(45)46)44(38(32)34)21-20-43-22-25-47-26-23-43/h3-9,11-17,19H,10,18,20-27H2,1-2H3,(H,45,46)
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2.30n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11092
PNG
((2S)-1-{[(2S,5R)-5-[(naphthalen-1-yloxy)methyl]pyr...)
Show SMILES O=C([C@@H]1CC[C@H](COc2cccc3ccccc23)N1)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C21H23N3O2/c22-13-17-7-4-12-24(17)21(25)19-11-10-16(23-19)14-26-20-9-3-6-15-5-1-2-8-18(15)20/h1-3,5-6,8-9,16-17,19,23H,4,7,10-12,14H2/t16-,17+,19+/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078159
PNG
(CHEMBL3417700)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)-c2cccc3c(CCCOc4cccc5ccccc45)c(C(O)=O)n(CCN4CCOCC4)c23)cc1 |(-19.84,-16.43,;-19.23,-15.36,;-19.85,-14.29,;-17.68,-15.35,;-16.91,-16.68,;-15.37,-16.67,;-14.6,-15.33,;-15.38,-14,;-16.92,-14.01,;-13.06,-15.32,;-12.28,-16.64,;-10.74,-16.63,;-9.98,-15.29,;-8.44,-15.28,;-7.69,-13.93,;-6.15,-13.92,;-5.26,-12.68,;-3.79,-13.11,;-2.81,-12.36,;-3.77,-14.65,;-5.22,-15.15,;-5.58,-16.33,;-5.74,-11.22,;-7.27,-10.9,;-7.75,-9.44,;-6.72,-8.27,;-5.21,-8.6,;-3.97,-7.71,;-3.98,-6.17,;-2.65,-5.4,;-2.66,-3.85,;-1.33,-3.08,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.57,;-1.29,-8.05,;-.35,-8.85,;-1.06,-6.84,;-3.2,-10.04,;-2.28,-11.27,;-.75,-11.09,;.17,-12.33,;1.7,-12.15,;2.62,-13.39,;2.01,-14.8,;.48,-14.98,;-.44,-13.74,;-4.73,-10.05,;-10.76,-13.96,;-12.3,-13.98,)|
Show InChI InChI=1S/C46H52N6O6/c1-32-43(41(48(3)47-32)31-58-36-18-16-35(17-19-36)51-23-21-50(22-24-51)33(2)53)40-13-7-12-38-39(14-8-28-57-42-15-6-10-34-9-4-5-11-37(34)42)45(46(54)55)52(44(38)40)25-20-49-26-29-56-30-27-49/h4-7,9-13,15-19H,8,14,20-31H2,1-3H3,(H,54,55)
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2.70n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay in presence of 10% human serum


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
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