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Compile Data Set for Download or QSAR

Found 444 hits with Last Name = 'palumbi' and Initial = 'mc'   
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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316229
PNG
(2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2H-indazole...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc2CNCCc2c1
Show InChI InChI=1S/C17H16N4O/c18-17(22)15-3-1-2-13-10-21(20-16(13)15)14-5-4-12-9-19-7-6-11(12)8-14/h1-5,8,10,19H,6-7,9H2,(H2,18,22)
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n/an/a 1.40n/an/an/an/an/an/a



IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316242
PNG
(2-(4-(piperidin-1-ylmethyl)phenyl)-2H-indazole-7-c...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(CN2CCCCC2)cc1
Show InChI InChI=1S/C20H22N4O/c21-20(25)18-6-4-5-16-14-24(22-19(16)18)17-9-7-15(8-10-17)13-23-11-2-1-3-12-23/h4-10,14H,1-3,11-13H2,(H2,21,25)
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n/an/a 1.90n/an/an/an/an/an/a



IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316237
PNG
(2-(4-{[(2-Fluoroethyl)amino]methyl}phenyl)-2H-inda...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(CNCCF)cc1
Show InChI InChI=1S/C17H17FN4O/c18-8-9-20-10-12-4-6-14(7-5-12)22-11-13-2-1-3-15(17(19)23)16(13)21-22/h1-7,11,20H,8-10H2,(H2,19,23)
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50316226
PNG
((S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@@H]1CCCNC1 |r|
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP2 by trichloroacetic acid precipitation assay


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316230
PNG
(2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-indazole...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc2CCNCc2c1
Show InChI InChI=1S/C17H16N4O/c18-17(22)15-3-1-2-12-10-21(20-16(12)15)14-5-4-11-6-7-19-9-13(11)8-14/h1-5,8,10,19H,6-7,9H2,(H2,18,22)
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316225
PNG
((R)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@H]1CCCNC1 |r|
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m0/s1
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183190
PNG
(2-(1-(2-bromo-4-methylphenyl)-1H-tetrazol-5-ylthio...)
Show SMILES Cc1ccc(c(Br)c1)-n1nnnc1SCC(=O)Nc1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C16H13BrN6O3S/c1-10-6-7-13(11(17)8-10)22-16(19-20-21-22)27-9-15(24)18-12-4-2-3-5-14(12)23(25)26/h2-8H,9H2,1H3,(H,18,24)
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MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183200
PNG
(3-chloro-4-(2-(1-mesityl-1H-tetrazol-5-ylthio)acet...)
Show SMILES Cc1cc(C)c(c(C)c1)-n1nnnc1SCC(=O)Nc1ccc(cc1Cl)C(N)=O |(14.82,-23.12,;15.16,-21.62,;14.02,-20.58,;14.35,-19.07,;13.22,-18.03,;15.82,-18.61,;16.96,-19.64,;18.42,-19.17,;16.63,-21.15,;16.14,-17.1,;15.12,-15.95,;15.89,-14.61,;17.4,-14.94,;17.55,-16.47,;18.88,-17.25,;20.22,-16.48,;21.55,-17.25,;21.55,-18.79,;22.88,-16.48,;24.22,-17.26,;24.21,-18.8,;25.54,-19.57,;26.88,-18.8,;26.87,-17.25,;25.54,-16.49,;25.54,-14.95,;28.21,-19.57,;29.54,-18.8,;28.21,-21.11,)|
Show InChI InChI=1S/C19H19ClN6O2S/c1-10-6-11(2)17(12(3)7-10)26-19(23-24-25-26)29-9-16(27)22-15-5-4-13(18(21)28)8-14(15)20/h4-8H,9H2,1-3H3,(H2,21,28)(H,22,27)
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MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183199
PNG
(2-(1-(3-chloro-2-methylphenyl)-1H-tetrazol-5-ylthi...)
Show SMILES Cc1c(Cl)cccc1-n1nnnc1SCC(=O)Nc1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C16H13ClN6O3S/c1-10-11(17)5-4-8-13(10)22-16(19-20-21-22)27-9-15(24)18-12-6-2-3-7-14(12)23(25)26/h2-8H,9H2,1H3,(H,18,24)
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MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183196
PNG
(2-(1-mesityl-1H-tetrazol-5-ylthio)-N-(2-nitropheny...)
Show SMILES Cc1cc(C)c(c(C)c1)-n1nnnc1SCC(=O)Nc1ccccc1[N+]([O-])=O |(-7.83,-15.14,;-7.5,-13.63,;-8.64,-12.59,;-8.3,-11.09,;-9.44,-10.05,;-6.84,-10.62,;-5.7,-11.65,;-4.23,-11.18,;-6.03,-13.17,;-6.51,-9.11,;-7.54,-7.96,;-6.77,-6.63,;-5.26,-6.95,;-5.11,-8.49,;-3.77,-9.26,;-2.44,-8.49,;-1.11,-9.26,;-1.11,-10.8,;.23,-8.5,;1.56,-9.27,;1.55,-10.81,;2.88,-11.58,;4.22,-10.81,;4.22,-9.27,;2.89,-8.5,;2.88,-6.95,;4.21,-6.18,;1.55,-6.18,)|
Show InChI InChI=1S/C18H18N6O3S/c1-11-8-12(2)17(13(3)9-11)23-18(20-21-22-23)28-10-16(25)19-14-6-4-5-7-15(14)24(26)27/h4-9H,10H2,1-3H3,(H,19,25)
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MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183217
PNG
(CHEMBL206522 | N-(2-chloro-4-sulfamoyl-phenyl)-2-[...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CSc2nnnn2-c2cc(Cl)ccc2Cl)c(Cl)c1
Show InChI InChI=1S/C15H11Cl3N6O3S2/c16-8-1-3-10(17)13(5-8)24-15(21-22-23-24)28-7-14(25)20-12-4-2-9(6-11(12)18)29(19,26)27/h1-6H,7H2,(H,20,25)(H2,19,26,27)
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MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316228
PNG
(2-(4-(pyrrolidin-2-yl)phenyl)-2H-indazole-7-carbox...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)C1CCCN1
Show InChI InChI=1S/C18H18N4O/c19-18(23)15-4-1-3-13-11-22(21-17(13)15)14-8-6-12(7-9-14)16-5-2-10-20-16/h1,3-4,6-9,11,16,20H,2,5,10H2,(H2,19,23)
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n/an/a 3.10n/an/an/an/an/an/a



IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316226
PNG
((S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@@H]1CCCNC1 |r|
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316225
PNG
((R)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@H]1CCCNC1 |r|
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m0/s1
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316234
PNG
(2-(4-(1-(methylamino)ethyl)phenyl)-2H-indazole-7-c...)
Show SMILES CNC(C)c1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C17H18N4O/c1-11(19-2)12-6-8-14(9-7-12)21-10-13-4-3-5-15(17(18)22)16(13)20-21/h3-11,19H,1-2H3,(H2,18,22)
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316244
PNG
(2-(4-((dimethylamino)methyl)phenyl)-2H-indazole-7-...)
Show SMILES CN(C)Cc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C17H18N4O/c1-20(2)10-12-6-8-14(9-7-12)21-11-13-4-3-5-15(17(18)22)16(13)19-21/h3-9,11H,10H2,1-2H3,(H2,18,22)
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306210
PNG
(2-(4-((methylamino)methyl)phenyl)-2H-indazole-7-ca...)
Show SMILES CNCc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C16H16N4O/c1-18-9-11-5-7-13(8-6-11)20-10-12-3-2-4-14(16(17)21)15(12)19-20/h2-8,10,18H,9H2,1H3,(H2,17,21)
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IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183211
PNG
(CHEMBL205152 | N-(4-chloro-2-nitrophenyl)-2-(1-mes...)
Show SMILES Cc1cc(C)c(c(C)c1)-n1nnnc1SCC(=O)Nc1ccc(Cl)cc1[N+]([O-])=O |(-7.25,-49.05,;-6.92,-47.54,;-8.05,-46.5,;-7.72,-45,;-8.86,-43.96,;-6.26,-44.53,;-5.12,-45.56,;-3.65,-45.09,;-5.45,-47.08,;-5.93,-43.02,;-6.96,-41.87,;-6.18,-40.54,;-4.68,-40.86,;-4.52,-42.4,;-3.19,-43.17,;-1.86,-42.4,;-.52,-43.17,;-.53,-44.71,;.81,-42.41,;2.14,-43.18,;2.14,-44.72,;3.47,-45.49,;4.8,-44.72,;6.14,-45.5,;4.8,-43.18,;3.47,-42.41,;3.47,-40.86,;4.8,-40.09,;2.13,-40.09,)|
Show InChI InChI=1S/C18H17ClN6O3S/c1-10-6-11(2)17(12(3)7-10)24-18(21-22-23-24)29-9-16(26)20-14-5-4-13(19)8-15(14)25(27)28/h4-8H,9H2,1-3H3,(H,20,26)
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MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183201
PNG
(CHEMBL379722 | N-(2-chloro-4-sulfamoyl-phenyl)-2-[...)
Show SMILES Cc1cc(C)c(c(C)c1)-n1nnnc1SCC(=O)Nc1ccc(cc1Cl)S(N)(=O)=O |(15.06,-12.69,;15.39,-11.18,;14.25,-10.14,;14.59,-8.64,;13.45,-7.6,;16.05,-8.17,;17.19,-9.2,;18.66,-8.73,;16.86,-10.72,;16.38,-6.66,;15.35,-5.51,;16.12,-4.18,;17.63,-4.5,;17.78,-6.04,;19.12,-6.81,;20.45,-6.04,;21.78,-6.81,;21.78,-8.35,;23.12,-6.05,;24.45,-6.82,;24.44,-8.36,;25.77,-9.13,;27.11,-8.36,;27.11,-6.82,;25.78,-6.05,;25.77,-4.51,;28.44,-9.13,;29.77,-9.9,;27.67,-10.47,;29.22,-7.8,)|
Show InChI InChI=1S/C18H19ClN6O3S2/c1-10-6-11(2)17(12(3)7-10)25-18(22-23-24-25)29-9-16(26)21-15-5-4-13(8-14(15)19)30(20,27)28/h4-8H,9H2,1-3H3,(H,21,26)(H2,20,27,28)
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n/an/a 4n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50349262
PNG
(CHEMBL1807225 | CHEMBL1813106)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C27H24ClN5O3/c28-19-9-4-8-18(14-19)24-21(10-5-11-29-24)30-26(35)31-12-13-32-23(16-31)25(34)33(27(32)36)22-15-20(22)17-6-2-1-3-7-17/h1-11,14,20,22,34H,12-13,15-16H2,(H,30,35)/t20-,22+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum


Bioorg Med Chem Lett 21: 4429-35 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.023
BindingDB Entry DOI: 10.7270/Q2K074NQ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183210
PNG
(2-(1-(2,5-dichlorophenyl)-1H-tetrazol-5-ylthio)-N-...)
Show SMILES [O-][N+](=O)c1ccccc1NC(=O)CSc1nnnn1-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C15H10Cl2N6O3S/c16-9-5-6-10(17)13(7-9)22-15(19-20-21-22)27-8-14(24)18-11-3-1-2-4-12(11)23(25)26/h1-7H,8H2,(H,18,24)
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n/an/a 4n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183193
PNG
(2-(1-(2,6-dichlorophenyl)-1H-tetrazol-5-ylthio)-N-...)
Show SMILES [O-][N+](=O)c1ccccc1NC(=O)CSc1nnnn1-c1c(Cl)cccc1Cl |(6.73,-27,;5.4,-27.77,;4.07,-27,;5.41,-29.32,;6.74,-30.09,;6.74,-31.63,;5.4,-32.4,;4.07,-31.63,;4.08,-30.09,;2.75,-29.32,;1.41,-30.08,;1.41,-31.62,;.08,-29.31,;-1.25,-30.08,;-2.59,-29.31,;-2.74,-27.77,;-4.25,-27.45,;-5.02,-28.78,;-3.99,-29.93,;-4.32,-31.44,;-3.18,-32.47,;-1.71,-31.99,;-3.49,-33.97,;-4.97,-34.45,;-6.11,-33.41,;-5.78,-31.91,;-6.92,-30.87,)|
Show InChI InChI=1S/C15H10Cl2N6O3S/c16-9-4-3-5-10(17)14(9)22-15(19-20-21-22)27-8-13(24)18-11-6-1-2-7-12(11)23(25)26/h1-7H,8H2,(H,18,24)
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n/an/a 4n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316238
PNG
(2-{4-[(Ethylamino)methyl]phenyl}-2H-indazole-7-car...)
Show SMILES CCNCc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C17H18N4O/c1-2-19-10-12-6-8-14(9-7-12)21-11-13-4-3-5-15(17(18)22)16(13)20-21/h3-9,11,19H,2,10H2,1H3,(H2,18,22)
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n/an/a 4.30n/an/an/an/an/an/a



IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316243
PNG
(2-[4-(Pyrrolidin-1-ylmethyl)phenyl]-2H-indazole-7-...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(CN2CCCC2)cc1
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-3-4-15-13-23(21-18(15)17)16-8-6-14(7-9-16)12-22-10-1-2-11-22/h3-9,13H,1-2,10-12H2,(H2,20,24)
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n/an/a 4.80n/an/an/an/an/an/a



IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50352268
PNG
(CHEMBL1822467)
Show SMILES Cn1c(nc2ccccc12)-c1noc(n1)N1CCN(CC1)C(=O)NCC1(CCCC1)N1CCCCC1
Show InChI InChI=1S/C26H36N8O2/c1-31-21-10-4-3-9-20(21)28-23(31)22-29-25(36-30-22)33-17-15-32(16-18-33)24(35)27-19-26(11-5-6-12-26)34-13-7-2-8-14-34/h3-4,9-10H,2,5-8,11-19H2,1H3,(H,27,35)
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum


Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50349262
PNG
(CHEMBL1807225 | CHEMBL1813106)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C27H24ClN5O3/c28-19-9-4-8-18(14-19)24-21(10-5-11-29-24)30-26(35)31-12-13-32-23(16-31)25(34)33(27(32)36)22-15-20(22)17-6-2-1-3-7-17/h1-11,14,20,22,34H,12-13,15-16H2,(H,30,35)/t20-,22+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...


Bioorg Med Chem Lett 21: 4429-35 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.023
BindingDB Entry DOI: 10.7270/Q2K074NQ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183207
PNG
(CHEMBL377010 | N-(2-chlorophenyl)-2-(1-mesityl-1H-...)
Show SMILES Cc1cc(C)c(c(C)c1)-n1nnnc1SCC(=O)Nc1ccccc1Cl |(7.91,-30.7,;8.21,-29.19,;7.04,-28.18,;7.34,-26.66,;6.17,-25.65,;8.79,-26.15,;9.95,-27.16,;11.41,-26.65,;9.67,-28.68,;9.07,-24.63,;8.02,-23.51,;8.76,-22.16,;10.27,-22.45,;10.46,-23.98,;11.81,-24.72,;13.13,-23.92,;14.48,-24.66,;14.52,-26.2,;15.8,-23.86,;17.15,-24.6,;17.18,-26.14,;18.52,-26.88,;19.84,-26.08,;19.8,-24.53,;18.45,-23.8,;18.41,-22.26,)|
Show InChI InChI=1S/C18H18ClN5OS/c1-11-8-12(2)17(13(3)9-11)24-18(21-22-23-24)26-10-16(25)20-15-7-5-4-6-14(15)19/h4-9H,10H2,1-3H3,(H,20,25)
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n/an/a 5n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM27606
PNG
(2-{[1-(naphthalen-1-yl)-1H-1,2,3,4-tetrazol-5-yl]s...)
Show SMILES [O-][N+](=O)c1ccccc1NC(=O)CSc1nnnn1-c1cccc2ccccc12
Show InChI InChI=1S/C19H14N6O3S/c26-18(20-15-9-3-4-10-17(15)25(27)28)12-29-19-21-22-23-24(19)16-11-5-7-13-6-1-2-8-14(13)16/h1-11H,12H2,(H,20,26)
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n/an/a 5n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50350335
PNG
(CHEMBL1813107)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(c1)C#N |r|
Show InChI InChI=1S/C28H24N6O3/c29-16-18-6-4-9-20(14-18)25-22(10-5-11-30-25)31-27(36)32-12-13-33-24(17-32)26(35)34(28(33)37)23-15-21(23)19-7-2-1-3-8-19/h1-11,14,21,23,35H,12-13,15,17H2,(H,31,36)/t21-,23+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...


Bioorg Med Chem Lett 21: 4429-35 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.023
BindingDB Entry DOI: 10.7270/Q2K074NQ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183198
PNG
(3-chloro-N-(3-(dimethylamino)propyl)-4-(2-(1-mesit...)
Show SMILES CN(C)CCCNC(=O)c1ccc(NC(=O)CSc2nnnn2-c2c(C)cc(C)cc2C)c(Cl)c1 |(11.95,-30.47,;10.62,-29.7,;10.62,-28.16,;9.29,-30.47,;7.95,-29.7,;6.62,-30.47,;5.29,-29.7,;3.95,-30.47,;3.95,-32.01,;2.62,-29.7,;1.28,-30.47,;-.05,-29.69,;-.04,-28.15,;-1.37,-27.38,;-2.71,-28.15,;-2.71,-29.69,;-4.04,-27.38,;-5.38,-28.14,;-6.71,-27.37,;-6.86,-25.84,;-8.37,-25.51,;-9.14,-26.84,;-8.12,-28,;-8.44,-29.5,;-9.91,-29.97,;-11.04,-28.93,;-10.24,-31.48,;-9.1,-32.52,;-9.43,-34.02,;-7.63,-32.05,;-7.3,-30.54,;-5.84,-30.07,;1.28,-27.38,;1.28,-25.84,;2.62,-28.15,)|
Show InChI InChI=1S/C24H30ClN7O2S/c1-15-11-16(2)22(17(3)12-15)32-24(28-29-30-32)35-14-21(33)27-20-8-7-18(13-19(20)25)23(34)26-9-6-10-31(4)5/h7-8,11-13H,6,9-10,14H2,1-5H3,(H,26,34)(H,27,33)
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n/an/a 5n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316231
PNG
(2-(3-((methylamino)methyl)phenyl)-2H-indazole-7-ca...)
Show SMILES CNCc1cccc(c1)-n1cc2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C16H16N4O/c1-18-9-11-4-2-6-13(8-11)20-10-12-5-3-7-14(16(17)21)15(12)19-20/h2-8,10,18H,9H2,1H3,(H2,17,21)
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n/an/a 5.30n/an/an/an/an/an/a



IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316239
PNG
(2-(4-(((2-(dimethylamino)ethyl)(methyl)amino)methy...)
Show SMILES CN(C)CCN(C)Cc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C20H25N5O/c1-23(2)11-12-24(3)13-15-7-9-17(10-8-15)25-14-16-5-4-6-18(20(21)26)19(16)22-25/h4-10,14H,11-13H2,1-3H3,(H2,21,26)
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n/an/a 5.90n/an/an/an/an/an/a



IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50352268
PNG
(CHEMBL1822467)
Show SMILES Cn1c(nc2ccccc12)-c1noc(n1)N1CCN(CC1)C(=O)NCC1(CCCC1)N1CCCCC1
Show InChI InChI=1S/C26H36N8O2/c1-31-21-10-4-3-9-20(21)28-23(31)22-29-25(36-30-22)33-17-15-32(16-18-33)24(35)27-19-26(11-5-6-12-26)34-13-7-2-8-14-34/h3-4,9-10H,2,5-8,11-19H2,1H3,(H,27,35)
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...


Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50350339
PNG
(CHEMBL1813111)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1cccc(F)c1 |r|
Show InChI InChI=1S/C25H23FN6O3/c26-17-7-4-8-18(13-17)32-22(9-10-27-32)28-24(34)29-11-12-30-21(15-29)23(33)31(25(30)35)20-14-19(20)16-5-2-1-3-6-16/h1-10,13,19-20,33H,11-12,14-15H2,(H,28,34)/t19-,20+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...


Bioorg Med Chem Lett 21: 4429-35 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.023
BindingDB Entry DOI: 10.7270/Q2K074NQ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316235
PNG
(2-(4-((isopropylamino)methyl)phenyl)-2H-indazole-7...)
Show SMILES CC(C)NCc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C18H20N4O/c1-12(2)20-10-13-6-8-15(9-7-13)22-11-14-4-3-5-16(18(19)23)17(14)21-22/h3-9,11-12,20H,10H2,1-2H3,(H2,19,23)
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n/an/a 6.70n/an/an/an/an/an/a



IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50350339
PNG
(CHEMBL1813111)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1cccc(F)c1 |r|
Show InChI InChI=1S/C25H23FN6O3/c26-17-7-4-8-18(13-17)32-22(9-10-27-32)28-24(34)29-11-12-30-21(15-29)23(33)31(25(30)35)20-14-19(20)16-5-2-1-3-6-16/h1-10,13,19-20,33H,11-12,14-15H2,(H,28,34)/t19-,20+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum


Bioorg Med Chem Lett 21: 4429-35 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.023
BindingDB Entry DOI: 10.7270/Q2K074NQ
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50245989
PNG
(1-(5-(3-((4-(1,3,4-oxadiazol-2-yl)phenoxy)methyl)-...)
Show SMILES FC(F)(F)C(=O)c1ccc(s1)-c1nc(COc2ccc(cc2)-c2nnco2)no1
Show InChI InChI=1S/C17H9F3N4O4S/c18-17(19,20)14(25)11-5-6-12(29-11)16-22-13(24-28-16)7-26-10-3-1-9(2-4-10)15-23-21-8-27-15/h1-6,8H,7H2
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n/an/a 7n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of His-tagged HDAC4 catalytic domain (unknown origin) expressed in Escherichia coli


Bioorg Med Chem Lett 18: 6083-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.076
BindingDB Entry DOI: 10.7270/Q2TD9X6G
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183206
PNG
(CHEMBL381513 | N-(2-bromophenyl)-2-(1-mesityl-1H-t...)
Show SMILES Cc1cc(C)c(c(C)c1)-n1nnnc1SCC(=O)Nc1ccccc1Br |(15.19,-14.32,;15.52,-12.82,;14.38,-11.78,;14.72,-10.27,;13.58,-9.23,;16.18,-9.8,;17.32,-10.84,;18.79,-10.36,;16.99,-12.35,;16.51,-8.3,;15.48,-7.14,;16.26,-5.81,;17.76,-6.14,;17.92,-7.67,;19.25,-8.44,;20.58,-7.67,;21.92,-8.45,;21.91,-9.99,;23.25,-7.68,;24.58,-8.45,;24.58,-9.99,;25.91,-10.76,;27.24,-10,;27.24,-8.45,;25.91,-7.68,;25.91,-6.14,)|
Show InChI InChI=1S/C18H18BrN5OS/c1-11-8-12(2)17(13(3)9-11)24-18(21-22-23-24)26-10-16(25)20-15-7-5-4-6-14(15)19/h4-9H,10H2,1-3H3,(H,20,25)
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n/an/a 7n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50350338
PNG
(CHEMBL1813110)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C25H23ClN6O3/c26-17-7-4-8-18(13-17)32-22(9-10-27-32)28-24(34)29-11-12-30-21(15-29)23(33)31(25(30)35)20-14-19(20)16-5-2-1-3-6-16/h1-10,13,19-20,33H,11-12,14-15H2,(H,28,34)/t19-,20+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...


Bioorg Med Chem Lett 21: 4429-35 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.023
BindingDB Entry DOI: 10.7270/Q2K074NQ
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50352269
PNG
(CHEMBL1822466)
Show SMILES O=C(NCC1(CCCC1)N1CCCCC1)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C27H35N7O2/c35-25(28-20-27(12-4-5-13-27)34-14-6-1-7-15-34)32-16-18-33(19-17-32)26-30-24(31-36-26)23-11-10-21-8-2-3-9-22(21)29-23/h2-3,8-11H,1,4-7,12-20H2,(H,28,35)
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum


Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316227
PNG
(2-(4-(piperidin-4-yl)phenyl)-2H-indazole-7-carboxa...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-3-1-2-15-12-23(22-18(15)17)16-6-4-13(5-7-16)14-8-10-21-11-9-14/h1-7,12,14,21H,8-11H2,(H2,20,24)
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n/an/a 9n/an/an/an/an/an/a



IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


J Med Chem 52: 7170-85 (2009)


Article DOI: 10.1021/jm901188v
BindingDB Entry DOI: 10.7270/Q2DN457M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183212
PNG
(CHEMBL383088 | N-(2-chloro-4-sulfamoyl-phenyl)-2-[...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CSc2nnnn2-c2cccc(Cl)c2Cl)c(Cl)c1
Show InChI InChI=1S/C15H11Cl3N6O3S2/c16-9-2-1-3-12(14(9)18)24-15(21-22-23-24)28-7-13(25)20-11-5-4-8(6-10(11)17)29(19,26)27/h1-6H,7H2,(H,20,25)(H2,19,26,27)
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n/an/a 9n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50350339
PNG
(CHEMBL1813111)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1cccc(F)c1 |r|
Show InChI InChI=1S/C25H23FN6O3/c26-17-7-4-8-18(13-17)32-22(9-10-27-32)28-24(34)29-11-12-30-21(15-29)23(33)31(25(30)35)20-14-19(20)16-5-2-1-3-6-16/h1-10,13,19-20,33H,11-12,14-15H2,(H,28,34)/t19-,20+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum


Bioorg Med Chem Lett 21: 4429-35 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.023
BindingDB Entry DOI: 10.7270/Q2K074NQ
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50352270
PNG
(CHEMBL1822465)
Show SMILES O=C(NCC1(CCCC1)N1CCOCC1)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C26H33N7O3/c34-24(27-19-26(9-3-4-10-26)33-15-17-35-18-16-33)31-11-13-32(14-12-31)25-29-23(30-36-25)22-8-7-20-5-1-2-6-21(20)28-22/h1-2,5-8H,3-4,9-19H2,(H,27,34)
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum


Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50295219
PNG
(2-(4-methyl-1,4-diazepane-1-carbonyl)pyrazolo[1,5-...)
Show SMILES CN1CCCN(CC1)C(=O)c1cc2[nH]c(=O)c3ccccc3n2n1
Show InChI InChI=1S/C17H19N5O2/c1-20-7-4-8-21(10-9-20)17(24)13-11-15-18-16(23)12-5-2-3-6-14(12)22(15)19-13/h2-3,5-6,11H,4,7-10H2,1H3,(H,18,23)
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IRBM - Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation proximity assay


Bioorg Med Chem Lett 19: 4196-200 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.113
BindingDB Entry DOI: 10.7270/Q2MG7PHP
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183213
PNG
(2-(1-(2-chloro-5-fluorophenyl)-1H-tetrazol-5-ylthi...)
Show SMILES [O-][N+](=O)c1ccccc1NC(=O)CSc1nnnn1-c1cc(F)ccc1Cl
Show InChI InChI=1S/C15H10ClFN6O3S/c16-10-6-5-9(17)7-13(10)22-15(19-20-21-22)27-8-14(24)18-11-3-1-2-4-12(11)23(25)26/h1-7H,8H2,(H,18,24)
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n/an/a 10n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50352269
PNG
(CHEMBL1822466)
Show SMILES O=C(NCC1(CCCC1)N1CCCCC1)N1CCN(CC1)c1nc(no1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C27H35N7O2/c35-25(28-20-27(12-4-5-13-27)34-14-6-1-7-15-34)32-16-18-33(19-17-32)26-30-24(31-36-26)23-11-10-21-8-2-3-9-22(21)29-23/h2-3,8-11H,1,4-7,12-20H2,(H,28,35)
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...


Bioorg Med Chem Lett 21: 5283-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.030
BindingDB Entry DOI: 10.7270/Q24F1R35
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50349259
PNG
(CHEMBL1807222 | CHEMBL1813105)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1ccccc1 |r|
Show InChI InChI=1S/C27H25N5O3/c33-25-23-17-30(26(34)29-21-12-7-13-28-24(21)19-10-5-2-6-11-19)14-15-31(23)27(35)32(25)22-16-20(22)18-8-3-1-4-9-18/h1-13,20,22,33H,14-17H2,(H,29,34)/t20-,22+/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum


Bioorg Med Chem Lett 21: 4429-35 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.023
BindingDB Entry DOI: 10.7270/Q2K074NQ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183205
PNG
(2-(1-(2,3-dichlorophenyl)-1H-tetrazol-5-ylthio)-N-...)
Show SMILES [O-][N+](=O)c1ccccc1NC(=O)CSc1nnnn1-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C15H10Cl2N6O3S/c16-9-4-3-7-12(14(9)17)22-15(19-20-21-22)27-8-13(24)18-10-5-1-2-6-11(10)23(25)26/h1-7H,8H2,(H,18,24)
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n/an/a 12n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50349259
PNG
(CHEMBL1807222 | CHEMBL1813105)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1ccccc1 |r|
Show InChI InChI=1S/C27H25N5O3/c33-25-23-17-30(26(34)29-21-12-7-13-28-24(21)19-10-5-2-6-11-19)14-15-31(23)27(35)32(25)22-16-20(22)18-8-3-1-4-9-18/h1-13,20,22,33H,14-17H2,(H,29,34)/t20-,22+/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum


Bioorg Med Chem Lett 21: 4429-35 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.023
BindingDB Entry DOI: 10.7270/Q2K074NQ
More data for this
Ligand-Target Pair
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