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Compile Data Set for Download or QSAR

Found 326 hits with Last Name = 'kiselev' 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
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50512416
PNG
(CHEMBL4447162)
Show SMILES Nc1ccc2c(-c3ccc(cc3C(O)=O)C(=O)NCCCCCCn3cc(CCCCN4CCC(CC4)c4ccc(cc4)-c4cc(cc5cc(ccc45)-c4ccc(cc4)C(F)(F)F)C(O)=O)nn3)c3ccc(=N)c(c3oc2c1S(O)(=O)=O)S(O)(=O)=O |(41.72,-13.14,;41.86,-14.67,;40.6,-15.57,;40.74,-17.1,;42.13,-17.74,;42.28,-19.27,;41.03,-20.17,;41.18,-21.7,;39.93,-22.59,;38.53,-21.95,;38.38,-20.42,;39.63,-19.53,;39.47,-17.99,;37.94,-17.87,;39.87,-16.5,;37.28,-22.84,;37.42,-24.37,;35.88,-22.2,;34.62,-23.09,;33.22,-22.45,;31.97,-23.35,;30.57,-22.71,;29.31,-23.6,;27.91,-22.96,;26.66,-23.85,;25.2,-23.36,;24.28,-24.6,;22.74,-24.59,;21.98,-23.25,;20.44,-23.23,;19.69,-21.89,;18.15,-21.87,;17.36,-23.2,;15.83,-23.18,;15.07,-21.84,;15.84,-20.51,;17.39,-20.53,;13.54,-21.84,;12.76,-23.17,;11.22,-23.15,;10.46,-21.81,;11.23,-20.49,;12.77,-20.49,;8.92,-21.8,;8.16,-20.45,;6.61,-20.45,;5.83,-21.78,;6.59,-23.12,;5.82,-24.44,;6.58,-25.78,;8.12,-25.8,;8.9,-24.47,;8.14,-23.13,;5.79,-27.1,;4.25,-27.09,;3.47,-28.41,;4.23,-29.76,;5.78,-29.76,;6.55,-28.44,;3.45,-31.08,;1.91,-31.07,;4.21,-32.42,;2.67,-32.41,;5.84,-19.11,;4.3,-19.1,;6.62,-17.78,;25.17,-25.85,;26.64,-25.39,;43.68,-19.91,;43.82,-21.43,;45.21,-22.07,;46.46,-21.19,;47.86,-21.84,;46.33,-19.66,;44.93,-19.02,;44.8,-17.49,;43.39,-16.85,;43.26,-15.32,;44.51,-14.44,;45.91,-15.09,;43.74,-13.1,;45.28,-13.09,;47.58,-18.77,;48.98,-19.41,;46.8,-17.43,;48.35,-17.43,)|
Show InChI InChI=1S/C62H58F3N7O12S2/c63-62(64,65)44-16-12-37(13-17-44)40-14-18-46-42(31-40)32-43(60(74)75)34-50(46)39-10-8-36(9-11-39)38-24-29-71(30-25-38)27-6-3-7-45-35-72(70-69-45)28-5-2-1-4-26-68-59(73)41-15-19-47(51(33-41)61(76)77)54-48-20-22-52(66)57(85(78,79)80)55(48)84-56-49(54)21-23-53(67)58(56)86(81,82)83/h8-23,31-35,38,66H,1-7,24-30,67H2,(H,68,73)(H,74,75)(H,76,77)(H,78,79,80)(H,81,82,83)
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 0.0800n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Antagonist activity at human P2Y14R expressed in CHO cells assessed as inhibition of UDPG-mediated reduction of forskolin-induced [3H]cAMP production...

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50512416
PNG
(CHEMBL4447162)
Show SMILES Nc1ccc2c(-c3ccc(cc3C(O)=O)C(=O)NCCCCCCn3cc(CCCCN4CCC(CC4)c4ccc(cc4)-c4cc(cc5cc(ccc45)-c4ccc(cc4)C(F)(F)F)C(O)=O)nn3)c3ccc(=N)c(c3oc2c1S(O)(=O)=O)S(O)(=O)=O |(41.72,-13.14,;41.86,-14.67,;40.6,-15.57,;40.74,-17.1,;42.13,-17.74,;42.28,-19.27,;41.03,-20.17,;41.18,-21.7,;39.93,-22.59,;38.53,-21.95,;38.38,-20.42,;39.63,-19.53,;39.47,-17.99,;37.94,-17.87,;39.87,-16.5,;37.28,-22.84,;37.42,-24.37,;35.88,-22.2,;34.62,-23.09,;33.22,-22.45,;31.97,-23.35,;30.57,-22.71,;29.31,-23.6,;27.91,-22.96,;26.66,-23.85,;25.2,-23.36,;24.28,-24.6,;22.74,-24.59,;21.98,-23.25,;20.44,-23.23,;19.69,-21.89,;18.15,-21.87,;17.36,-23.2,;15.83,-23.18,;15.07,-21.84,;15.84,-20.51,;17.39,-20.53,;13.54,-21.84,;12.76,-23.17,;11.22,-23.15,;10.46,-21.81,;11.23,-20.49,;12.77,-20.49,;8.92,-21.8,;8.16,-20.45,;6.61,-20.45,;5.83,-21.78,;6.59,-23.12,;5.82,-24.44,;6.58,-25.78,;8.12,-25.8,;8.9,-24.47,;8.14,-23.13,;5.79,-27.1,;4.25,-27.09,;3.47,-28.41,;4.23,-29.76,;5.78,-29.76,;6.55,-28.44,;3.45,-31.08,;1.91,-31.07,;4.21,-32.42,;2.67,-32.41,;5.84,-19.11,;4.3,-19.1,;6.62,-17.78,;25.17,-25.85,;26.64,-25.39,;43.68,-19.91,;43.82,-21.43,;45.21,-22.07,;46.46,-21.19,;47.86,-21.84,;46.33,-19.66,;44.93,-19.02,;44.8,-17.49,;43.39,-16.85,;43.26,-15.32,;44.51,-14.44,;45.91,-15.09,;43.74,-13.1,;45.28,-13.09,;47.58,-18.77,;48.98,-19.41,;46.8,-17.43,;48.35,-17.43,)|
Show InChI InChI=1S/C62H58F3N7O12S2/c63-62(64,65)44-16-12-37(13-17-44)40-14-18-46-42(31-40)32-43(60(74)75)34-50(46)39-10-8-36(9-11-39)38-24-29-71(30-25-38)27-6-3-7-45-35-72(70-69-45)28-5-2-1-4-26-68-59(73)41-15-19-47(51(33-41)61(76)77)54-48-20-22-52(66)57(85(78,79)80)55(48)84-56-49(54)21-23-53(67)58(56)86(81,82)83/h8-23,31-35,38,66H,1-7,24-30,67H2,(H,68,73)(H,74,75)(H,76,77)(H,78,79,80)(H,81,82,83)
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 0.0800n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Antagonist activity at human P2Y14R expressed in CHO cells assessed as inhibition of UDPG-mediated reduction of forskolin-induced [3H]cAMP production...

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))		BDBM50532693
PNG
(CHEMBL4544251)
Show SMILES OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(Cl)s1)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C24H21ClN4O2S/c25-23-6-5-22(32-23)21-14-29(28-27-21)20-12-18(11-19(13-20)24(30)31)16-3-1-15(2-4-16)17-7-9-26-10-8-17/h1-6,11-14,17,26H,7-10H2,(H,30,31)
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 170n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human H1 histamine receptor expressed in HEK cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))		BDBM50532693
PNG
(CHEMBL4544251)
Show SMILES OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(Cl)s1)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C24H21ClN4O2S/c25-23-6-5-22(32-23)21-14-29(28-27-21)20-12-18(11-19(13-20)24(30)31)16-3-1-15(2-4-16)17-7-9-26-10-8-17/h1-6,11-14,17,26H,7-10H2,(H,30,31)
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 170n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human H1 histamine receptor expressed in HEK cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))		BDBM50532693
PNG
(CHEMBL4544251)
Show SMILES OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(Cl)s1)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C24H21ClN4O2S/c25-23-6-5-22(32-23)21-14-29(28-27-21)20-12-18(11-19(13-20)24(30)31)16-3-1-15(2-4-16)17-7-9-26-10-8-17/h1-6,11-14,17,26H,7-10H2,(H,30,31)
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 1.32E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human alpha2C receptor expressed in MDCK cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))		BDBM50532693
PNG
(CHEMBL4544251)
Show SMILES OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(Cl)s1)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C24H21ClN4O2S/c25-23-6-5-22(32-23)21-14-29(28-27-21)20-12-18(11-19(13-20)24(30)31)16-3-1-15(2-4-16)17-7-9-26-10-8-17/h1-6,11-14,17,26H,7-10H2,(H,30,31)
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 1.32E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human alpha2C receptor expressed in MDCK cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50532691
PNG
(CHEMBL4455037)
Show SMILES OC(=O)c1cc(cc(c1)-c1ccc(cc1)C1CCNCC1)C#Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H22F3NO2/c28-27(29,30)25-9-3-18(4-10-25)1-2-19-15-23(17-24(16-19)26(32)33)21-7-5-20(6-8-21)22-11-13-31-14-12-22/h3-10,15-17,22,31H,11-14H2,(H,32,33)
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 1.46E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to guinea pig sigma1 receptor by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50532691
PNG
(CHEMBL4455037)
Show SMILES OC(=O)c1cc(cc(c1)-c1ccc(cc1)C1CCNCC1)C#Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H22F3NO2/c28-27(29,30)25-9-3-18(4-10-25)1-2-19-15-23(17-24(16-19)26(32)33)21-7-5-20(6-8-21)22-11-13-31-14-12-22/h3-10,15-17,22,31H,11-14H2,(H,32,33)
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 1.46E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to guinea pig sigma1 receptor by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))		BDBM50532693
PNG
(CHEMBL4544251)
Show SMILES OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(Cl)s1)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C24H21ClN4O2S/c25-23-6-5-22(32-23)21-14-29(28-27-21)20-12-18(11-19(13-20)24(30)31)16-3-1-15(2-4-16)17-7-9-26-10-8-17/h1-6,11-14,17,26H,7-10H2,(H,30,31)
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 1.56E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human alpha2A receptor expressed in MDCK cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))		BDBM50532693
PNG
(CHEMBL4544251)
Show SMILES OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(Cl)s1)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C24H21ClN4O2S/c25-23-6-5-22(32-23)21-14-29(28-27-21)20-12-18(11-19(13-20)24(30)31)16-3-1-15(2-4-16)17-7-9-26-10-8-17/h1-6,11-14,17,26H,7-10H2,(H,30,31)
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 1.56E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human alpha2A receptor expressed in MDCK cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50456168
PNG
(CHEMBL1800685)
Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCNCC2)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35)
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 2.75E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human delta opioid receptor expressed in HEK cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50456168
PNG
(CHEMBL1800685)
Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCNCC2)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35)
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 2.75E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human delta opioid receptor expressed in HEK cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))		BDBM50532691
PNG
(CHEMBL4455037)
Show SMILES OC(=O)c1cc(cc(c1)-c1ccc(cc1)C1CCNCC1)C#Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H22F3NO2/c28-27(29,30)25-9-3-18(4-10-25)1-2-19-15-23(17-24(16-19)26(32)33)21-7-5-20(6-8-21)22-11-13-31-14-12-22/h3-10,15-17,22,31H,11-14H2,(H,32,33)
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 3.60E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to sigma 2 receptor in rat PC3 cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))		BDBM50532691
PNG
(CHEMBL4455037)
Show SMILES OC(=O)c1cc(cc(c1)-c1ccc(cc1)C1CCNCC1)C#Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H22F3NO2/c28-27(29,30)25-9-3-18(4-10-25)1-2-19-15-23(17-24(16-19)26(32)33)21-7-5-20(6-8-21)22-11-13-31-14-12-22/h3-10,15-17,22,31H,11-14H2,(H,32,33)
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 3.60E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to sigma 2 receptor in rat PC3 cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Rattus norvegicus (Rat))		BDBM50456168
PNG
(CHEMBL1800685)
Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCNCC2)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35)
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 6.79E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to rat D3 dopamine receptor expressed in HEK293T cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Rattus norvegicus (Rat))		BDBM50456168
PNG
(CHEMBL1800685)
Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCNCC2)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35)
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PubMed
 6.79E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to rat D3 dopamine receptor expressed in HEK293T cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50456168
PNG
(CHEMBL1800685)
Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCNCC2)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35)
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n/an/a 0.400n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Antagonist activity human P2Y14R expressed in African green monkey COS7 cells assessed as inhibition of UDPG-induced [3H]inositol phosphate accumulat...

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50456168
PNG
(CHEMBL1800685)
Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCNCC2)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35)
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n/an/a 0.400n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Antagonist activity human P2Y14R expressed in African green monkey COS7 cells assessed as inhibition of UDPG-induced [3H]inositol phosphate accumulat...

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50456168
PNG
(CHEMBL1800685)
Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCNCC2)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35)
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n/an/a 6n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,...

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50456168
PNG
(CHEMBL1800685)
Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCNCC2)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35)
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n/an/a 6n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,...

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521692
PNG
(CHEMBL4441013)
Show SMILES CS(=O)(=O)Nc1cccc(c1)-n1c2cc(ccc2cc2c1nc(=O)n(-c1ccc(Cl)cc1)c2=O)C#N
Show InChI InChI=1S/C25H16ClN5O4S/c1-36(34,35)29-18-3-2-4-20(13-18)30-22-11-15(14-27)5-6-16(22)12-21-23(30)28-25(33)31(24(21)32)19-9-7-17(26)8-10-19/h2-13,29H,1H3
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n/an/a 6.10n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521699
PNG
(CHEMBL4572376)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-n1c2cc(ccc2cc2c1nc(=O)n(-c1ccc(Cl)cc1)c2=O)C#N
Show InChI InChI=1S/C25H16ClN5O4S/c1-36(34,35)29-18-6-10-19(11-7-18)30-22-12-15(14-27)2-3-16(22)13-21-23(30)28-25(33)31(24(21)32)20-8-4-17(26)5-9-20/h2-13,29H,1H3
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n/an/a 6.5n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521689
PNG
(CHEMBL4436202)
Show SMILES Oc1cccc(c1)-n1c2cc(ccc2cc2c1nc(=O)n(-c1ccc(Cl)cc1)c2=O)C#N
Show InChI InChI=1S/C24H13ClN4O3/c25-16-6-8-17(9-7-16)29-23(31)20-11-15-5-4-14(13-26)10-21(15)28(22(20)27-24(29)32)18-2-1-3-19(30)12-18/h1-12,30H
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n/an/a 7.30n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521691
PNG
(CHEMBL4587441)
Show SMILES Oc1cccc(c1)-n1c2cc(ccc2cc2c1nc(=O)n(-c1ccc(Cl)c(Cl)c1)c2=O)C#N
Show InChI InChI=1S/C24H12Cl2N4O3/c25-19-7-6-16(11-20(19)26)30-23(32)18-9-14-5-4-13(12-27)8-21(14)29(22(18)28-24(30)33)15-2-1-3-17(31)10-15/h1-11,31H
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n/an/a 14n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521690
PNG
(CHEMBL4520052)
Show SMILES Oc1cccc(c1)-n1c2cc(ccc2cc2c1nc(=O)n(-c1cccc(Cl)c1)c2=O)C#N
Show InChI InChI=1S/C24H13ClN4O3/c25-16-3-1-4-17(11-16)29-23(31)20-10-15-8-7-14(13-26)9-21(15)28(22(20)27-24(29)32)18-5-2-6-19(30)12-18/h1-12,30H
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n/an/a 20n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM188529
PNG
(2,4-Dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]pyrimido[...)
Show SMILES O=c1nc2n(-c3cccc(c3)-n3cnnn3)c3cc(ccc3cc2c(=O)[nH]1)C#N
Show InChI InChI=1S/C19H10N8O2/c20-9-11-4-5-12-7-15-17(22-19(29)23-18(15)28)27(16(12)6-11)14-3-1-2-13(8-14)26-10-21-24-25-26/h1-8,10H,(H,23,28,29)
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n/an/a 25n/an/an/an/a7.5n/a



National Institutes of Health



Assay Description
Ten-million cells (1 x 107), either human, chicken DT40 wild type, or knockout for TDP2 and complemented with human TDP2, were collected, washed, and...

ACS Chem Biol 11: 1925-33 (2016)


Article DOI: 10.1021/acschembio.5b01047
BindingDB Entry DOI: 10.7270/Q2G15ZN9
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2 [E242G,S244A,Q278R,I281T,K282R,R316G,P318T,Y321CH323L]


(Mus musculus (Mouse))		BDBM188529
PNG
(2,4-Dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]pyrimido[...)
Show SMILES O=c1nc2n(-c3cccc(c3)-n3cnnn3)c3cc(ccc3cc2c(=O)[nH]1)C#N
Show InChI InChI=1S/C19H10N8O2/c20-9-11-4-5-12-7-15-17(22-19(29)23-18(15)28)27(16(12)6-11)14-3-1-2-13(8-14)26-10-21-24-25-26/h1-8,10H,(H,23,28,29)
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n/an/a 29n/an/an/an/a7.5n/a



National Institutes of Health



Assay Description
TDP2 reactions were carried out as described previously23 with the following modifications. A 18-mer single-stranded oligonucleotide DNA substrate (&...

ACS Chem Biol 11: 1925-33 (2016)


Article DOI: 10.1021/acschembio.5b01047
BindingDB Entry DOI: 10.7270/Q2G15ZN9
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50532694
PNG
(CHEMBL4454538)
Show SMILES OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(cc1)C(F)(F)F)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C27H23F3N4O2/c28-27(29,30)23-7-5-20(6-8-23)25-16-34(33-32-25)24-14-21(13-22(15-24)26(35)36)18-3-1-17(2-4-18)19-9-11-31-12-10-19/h1-8,13-16,19,31H,9-12H2,(H,35,36)
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n/an/a 32n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,...

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50532694
PNG
(CHEMBL4454538)
Show SMILES OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(cc1)C(F)(F)F)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C27H23F3N4O2/c28-27(29,30)23-7-5-20(6-8-23)25-16-34(33-32-25)24-14-21(13-22(15-24)26(35)36)18-3-1-17(2-4-18)19-9-11-31-12-10-19/h1-8,13-16,19,31H,9-12H2,(H,35,36)
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n/an/a 32n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,...

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM188529
PNG
(2,4-Dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]pyrimido[...)
Show SMILES O=c1nc2n(-c3cccc(c3)-n3cnnn3)c3cc(ccc3cc2c(=O)[nH]1)C#N
Show InChI InChI=1S/C19H10N8O2/c20-9-11-4-5-12-7-15-17(22-19(29)23-18(15)28)27(16(12)6-11)14-3-1-2-13(8-14)26-10-21-24-25-26/h1-8,10H,(H,23,28,29)
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n/an/a 33n/an/an/an/a7.5n/a



National Institutes of Health



Assay Description
Ten-million cells (1 x 107), either human, chicken DT40 wild type, or knockout for TDP2 and complemented with human TDP2, were collected, washed, and...

ACS Chem Biol 11: 1925-33 (2016)


Article DOI: 10.1021/acschembio.5b01047
BindingDB Entry DOI: 10.7270/Q2G15ZN9
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521687
PNG
(CHEMBL4560735)
Show SMILES Oc1ccc(cc1)-n1c2cc(ccc2cc2c1nc(=O)n(-c1ccccc1)c2=O)C#N
Show InChI InChI=1S/C24H14N4O3/c25-14-15-6-7-16-13-20-22(27(21(16)12-15)18-8-10-19(29)11-9-18)26-24(31)28(23(20)30)17-4-2-1-3-5-17/h1-13,29H
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n/an/a 33n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521697
PNG
(CHEMBL4468174)
Show SMILES Oc1ccc(cc1)-n1c2cc(ccc2cc2c1nc(=O)n(-c1ccc(Cl)cc1)c2=O)C#N
Show InChI InChI=1S/C24H13ClN4O3/c25-16-3-5-18(6-4-16)29-23(31)20-12-15-2-1-14(13-26)11-21(15)28(22(20)27-24(29)32)17-7-9-19(30)10-8-17/h1-12,30H
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n/an/a 33n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521698
PNG
(CHEMBL4555612)
Show SMILES NC(=O)c1cccc(c1)-n1c(=O)nc2n(-c3ccc(O)cc3)c3cc(ccc3cc2c1=O)C#N
Show InChI InChI=1S/C25H15N5O4/c26-13-14-4-5-15-12-20-23(29(21(15)10-14)17-6-8-19(31)9-7-17)28-25(34)30(24(20)33)18-3-1-2-16(11-18)22(27)32/h1-12,31H,(H2,27,32)
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n/an/a 35n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521678
PNG
(CHEMBL4521151)
Show SMILES COC(=O)c1cccc(c1)-n1c(=O)nc2n(-c3ccc(O)cc3)c3cc(ccc3cc2c1=O)C#N
Show InChI InChI=1S/C26H16N4O5/c1-35-25(33)17-3-2-4-19(12-17)30-24(32)21-13-16-6-5-15(14-27)11-22(16)29(23(21)28-26(30)34)18-7-9-20(31)10-8-18/h2-13,31H,1H3
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n/an/a 38n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM188529
PNG
(2,4-Dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]pyrimido[...)
Show SMILES O=c1nc2n(-c3cccc(c3)-n3cnnn3)c3cc(ccc3cc2c(=O)[nH]1)C#N
Show InChI InChI=1S/C19H10N8O2/c20-9-11-4-5-12-7-15-17(22-19(29)23-18(15)28)27(16(12)6-11)14-3-1-2-13(8-14)26-10-21-24-25-26/h1-8,10H,(H,23,28,29)
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n/an/a 40n/an/an/an/a7.5n/a



National Institutes of Health



Assay Description
TDP2 reactions were carried out as described previously23 with the following modifications. A 18-mer single-stranded oligonucleotide DNA substrate (&...

ACS Chem Biol 11: 1925-33 (2016)


Article DOI: 10.1021/acschembio.5b01047
BindingDB Entry DOI: 10.7270/Q2G15ZN9
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50438848
PNG
(CHEMBL2420480)
Show SMILES O=c1nc2n(-c3cccc(c3)-c3nnn[nH]3)c3cc(ccc3cc2c(=O)[nH]1)C#N
Show InChI InChI=1S/C19H10N8O2/c20-9-10-4-5-11-8-14-17(21-19(29)22-18(14)28)27(15(11)6-10)13-3-1-2-12(7-13)16-23-25-26-24-16/h1-8H,(H,22,28,29)(H,23,24,25,26)
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n/an/a 41n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50438864
PNG
(CHEMBL2420507)
Show SMILES Oc1cccc(c1)-n1c2cc(ccc2cc2c1nc(=O)[nH]c2=O)C#N
Show InChI InChI=1S/C18H10N4O3/c19-9-10-4-5-11-7-14-16(20-18(25)21-17(14)24)22(15(11)6-10)12-2-1-3-13(23)8-12/h1-8,23H,(H,21,24,25)
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n/an/a 42n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50438863
PNG
(10-(4-Hydroxyphenyl)-2,4-dioxo-pyrimido[4,5-b]quin...)
Show SMILES Oc1ccc(cc1)-n1c2cc(ccc2cc2c1nc(=O)[nH]c2=O)C#N
Show InChI InChI=1S/C18H10N4O3/c19-9-10-1-2-11-8-14-16(20-18(25)21-17(14)24)22(15(11)7-10)12-3-5-13(23)6-4-12/h1-8,23H,(H,21,24,25)
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n/an/a 62n/an/an/an/a7.5n/a



National Institutes of Health



Assay Description
Ten-million cells (1 x 107), either human, chicken DT40 wild type, or knockout for TDP2 and complemented with human TDP2, were collected, washed, and...

ACS Chem Biol 11: 1925-33 (2016)


Article DOI: 10.1021/acschembio.5b01047
BindingDB Entry DOI: 10.7270/Q2G15ZN9
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521701
PNG
(CHEMBL4457155)
Show SMILES Oc1ccc(cc1)-n1c2cc(ccc2cc2c1nc(=O)n(-c1ccc(Br)cc1)c2=O)C#N
Show InChI InChI=1S/C24H13BrN4O3/c25-16-3-5-18(6-4-16)29-23(31)20-12-15-2-1-14(13-26)11-21(15)28(22(20)27-24(29)32)17-7-9-19(30)10-8-17/h1-12,30H
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n/an/a 65n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521688
PNG
(CHEMBL4546104)
Show SMILES Oc1ccc(cc1)-n1c2cc(ccc2cc2c1nc(=O)n(-c1ccc(F)cc1)c2=O)C#N
Show InChI InChI=1S/C24H13FN4O3/c25-16-3-5-18(6-4-16)29-23(31)20-12-15-2-1-14(13-26)11-21(15)28(22(20)27-24(29)32)17-7-9-19(30)10-8-17/h1-12,30H
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n/an/a 70n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50532697
PNG
(CHEMBL4441075)
Show SMILES CCCc1ccc(cc1)-c1cn(nn1)-c1cc(cc(c1)-c1ccc(cc1)C1CCNCC1)C(O)=O
Show InChI InChI=1S/C29H30N4O2/c1-2-3-20-4-6-24(7-5-20)28-19-33(32-31-28)27-17-25(16-26(18-27)29(34)35)22-10-8-21(9-11-22)23-12-14-30-15-13-23/h4-11,16-19,23,30H,2-3,12-15H2,1H3,(H,34,35)
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n/an/a 72n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,...

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50532697
PNG
(CHEMBL4441075)
Show SMILES CCCc1ccc(cc1)-c1cn(nn1)-c1cc(cc(c1)-c1ccc(cc1)C1CCNCC1)C(O)=O
Show InChI InChI=1S/C29H30N4O2/c1-2-3-20-4-6-24(7-5-20)28-19-33(32-31-28)27-17-25(16-26(18-27)29(34)35)22-10-8-21(9-11-22)23-12-14-30-15-13-23/h4-11,16-19,23,30H,2-3,12-15H2,1H3,(H,34,35)
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n/an/a 72n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,...

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50532701
PNG
(CHEMBL4472517)
Show SMILES OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(Br)s1)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C24H21BrN4O2S/c25-23-6-5-22(32-23)21-14-29(28-27-21)20-12-18(11-19(13-20)24(30)31)16-3-1-15(2-4-16)17-7-9-26-10-8-17/h1-6,11-14,17,26H,7-10H2,(H,30,31)
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n/an/a 91n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,...

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50532701
PNG
(CHEMBL4472517)
Show SMILES OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(Br)s1)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C24H21BrN4O2S/c25-23-6-5-22(32-23)21-14-29(28-27-21)20-12-18(11-19(13-20)24(30)31)16-3-1-15(2-4-16)17-7-9-26-10-8-17/h1-6,11-14,17,26H,7-10H2,(H,30,31)
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n/an/a 91n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,...

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50532696
PNG
(CHEMBL4465763)
Show SMILES OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(Br)cc1)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C26H23BrN4O2/c27-23-7-5-20(6-8-23)25-16-31(30-29-25)24-14-21(13-22(15-24)26(32)33)18-3-1-17(2-4-18)19-9-11-28-12-10-19/h1-8,13-16,19,28H,9-12H2,(H,32,33)
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n/an/a 115n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,...

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50532696
PNG
(CHEMBL4465763)
Show SMILES OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(Br)cc1)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C26H23BrN4O2/c27-23-7-5-20(6-8-23)25-16-31(30-29-25)24-14-21(13-22(15-24)26(32)33)18-3-1-17(2-4-18)19-9-11-28-12-10-19/h1-8,13-16,19,28H,9-12H2,(H,32,33)
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n/an/a 115n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,...

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521702
PNG
(CHEMBL4518508)
Show SMILES OC(=O)c1cccc(COc2ccc(cc2)-n2c3cc(ccc3cc3c2nc(=O)[nH]c3=O)C#N)c1
Show InChI InChI=1S/C26H16N4O5/c27-13-15-4-5-17-12-21-23(28-26(34)29-24(21)31)30(22(17)11-15)19-6-8-20(9-7-19)35-14-16-2-1-3-18(10-16)25(32)33/h1-12H,14H2,(H,32,33)(H,29,31,34)
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n/an/a 130n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50532702
PNG
(CHEMBL4458050)
Show SMILES OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(OC(F)(F)F)cc1)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C27H23F3N4O3/c28-27(29,30)37-24-7-5-20(6-8-24)25-16-34(33-32-25)23-14-21(13-22(15-23)26(35)36)18-3-1-17(2-4-18)19-9-11-31-12-10-19/h1-8,13-16,19,31H,9-12H2,(H,35,36)
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n/an/a 131n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,...

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50532702
PNG
(CHEMBL4458050)
Show SMILES OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(OC(F)(F)F)cc1)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C27H23F3N4O3/c28-27(29,30)37-24-7-5-20(6-8-24)25-16-34(33-32-25)23-14-21(13-22(15-23)26(35)36)18-3-1-17(2-4-18)19-9-11-31-12-10-19/h1-8,13-16,19,31H,9-12H2,(H,35,36)
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n/an/a 131n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,...

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50438863
PNG
(10-(4-Hydroxyphenyl)-2,4-dioxo-pyrimido[4,5-b]quin...)
Show SMILES Oc1ccc(cc1)-n1c2cc(ccc2cc2c1nc(=O)[nH]c2=O)C#N
Show InChI InChI=1S/C18H10N4O3/c19-9-10-1-2-11-8-14-16(20-18(25)21-17(14)24)22(15(11)7-10)12-3-5-13(23)6-4-12/h1-8,23H,(H,21,24,25)
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n/an/a 140n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
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