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Compile Data Set for Download or QSAR

Found 238 hits with Last Name = 'orsale' and Initial = 'mv'   
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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50175036
PNG
(CHEMBL3809599)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc([nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C18H11Cl2F3N2OS/c19-13-2-1-3-14(20)12(13)8-16-24-9-15(27-16)17(26)25-11-6-4-10(5-7-11)18(21,22)23/h1-7,9H,8H2,(H,25,26)
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n/an/a 1.40n/an/an/an/an/an/a



IRBM Science Park

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluoresce...


ACS Med Chem Lett 7: 454-9 (2016)


BindingDB Entry DOI: 10.7270/Q2S184FM
More data for this
Ligand-Target Pair
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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n/an/a 2.10n/an/an/an/an/an/a



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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n/an/a 2.20n/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))
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))
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))
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))
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))
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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n/an/a 3.70n/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
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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n/an/a 3.70n/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
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
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
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))
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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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))
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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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))
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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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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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 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
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
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
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
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
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))
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
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
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50350342
PNG
(CHEMBL1813114)
Show SMILES C[C@@]12CN(CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O)C(=O)Nc1ccnn1-c1ccccc1 |r|
Show InChI InChI=1S/C26H26N6O3/c1-26-17-29(24(34)28-22-12-13-27-32(22)19-10-6-3-7-11-19)14-15-30(26)25(35)31(23(26)33)21-16-20(21)18-8-4-2-5-9-18/h2-13,20-21H,14-17H2,1H3,(H,28,34)/t20-,21+,26+/m1/s1
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n/an/a 13n/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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316249
PNG
(2-(3-Chlorophenyl)-2H-indazole-7-carboxamide | CHE...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1cccc(Cl)c1
Show InChI InChI=1S/C14H10ClN3O/c15-10-4-2-5-11(7-10)18-8-9-3-1-6-12(14(16)19)13(9)17-18/h1-8H,(H2,16,19)
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n/an/a 14n/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))
BDBM50316236
PNG
(2-(4-{[(2,2-Difluoroethyl)amino]methyl}phenyl)-2H-...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(CNCC(F)F)cc1
Show InChI InChI=1S/C17H16F2N4O/c18-15(19)9-21-8-11-4-6-13(7-5-11)23-10-12-2-1-3-14(17(20)24)16(12)22-23/h1-7,10,15,21H,8-9H2,(H2,20,24)
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n/an/a 14n/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
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50245986
PNG
(2,2,2-trifluoro-1-(5-(3-(thiophen-2-ylmethyl)-1,2,...)
Show SMILES FC(F)(F)C(=O)c1ccc(s1)-c1nc(Cc2cccs2)no1
Show InChI InChI=1S/C13H7F3N2O2S2/c14-13(15,16)11(19)8-3-4-9(22-8)12-17-10(18-20-12)6-7-2-1-5-21-7/h1-5H,6H2
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n/an/a 15n/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
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50349268
PNG
(CHEMBL1807231 | CHEMBL1813109)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1ccccc1 |r|
Show InChI InChI=1S/C25H24N6O3/c32-23-21-16-28(24(33)27-22-11-12-26-31(22)18-9-5-2-6-10-18)13-14-29(21)25(34)30(23)20-15-19(20)17-7-3-1-4-8-17/h1-12,19-20,32H,13-16H2,(H,27,33)/t19-,20+/m1/s1
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n/an/a 15n/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
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 15n/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
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50245988
PNG
(4-((5-(5-(2,2,2-trifluoroacetyl)thiophen-2-yl)-1,2...)
Show SMILES FC(F)(F)C(=O)c1ccc(s1)-c1nc(CN2C(=O)COc3ccccc23)no1
Show InChI InChI=1S/C17H10F3N3O4S/c18-17(19,20)15(25)11-5-6-12(28-11)16-21-13(22-27-16)7-23-9-3-1-2-4-10(9)26-8-14(23)24/h1-6H,7-8H2
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n/an/a 15n/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
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 16n/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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50316233
PNG
(2-(4-(2-(methylamino)propan-2-yl)phenyl)-2H-indazo...)
Show SMILES CNC(C)(C)c1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C18H20N4O/c1-18(2,20-3)13-7-9-14(10-8-13)22-11-12-5-4-6-15(17(19)23)16(12)21-22/h4-11,20H,1-3H3,(H2,19,23)
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n/an/a 16n/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))
BDBM50350342
PNG
(CHEMBL1813114)
Show SMILES C[C@@]12CN(CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O)C(=O)Nc1ccnn1-c1ccccc1 |r|
Show InChI InChI=1S/C26H26N6O3/c1-26-17-29(24(34)28-22-12-13-27-32(22)19-10-6-3-7-11-19)14-15-30(26)25(35)31(23(26)33)21-16-20(21)18-8-4-2-5-9-18/h2-13,20-21H,14-17H2,1H3,(H,28,34)/t20-,21+,26+/m1/s1
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n/an/a 17n/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))
BDBM50316241
PNG
(2-[4-(Morpholin-4-ylmethyl)phenyl]-2H-indazole-7-c...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C19H20N4O2/c20-19(24)17-3-1-2-15-13-23(21-18(15)17)16-6-4-14(5-7-16)12-22-8-10-25-11-9-22/h1-7,13H,8-12H2,(H2,20,24)
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n/an/a 17n/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))
BDBM50349268
PNG
(CHEMBL1807231 | CHEMBL1813109)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1ccccc1 |r|
Show InChI InChI=1S/C25H24N6O3/c32-23-21-16-28(24(33)27-22-11-12-26-31(22)18-9-5-2-6-10-18)13-14-29(21)25(34)30(23)20-15-19(20)17-7-3-1-4-8-17/h1-12,19-20,32H,13-16H2,(H,27,33)/t19-,20+/m1/s1
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n/an/a 18n/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))
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 18n/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
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50349268
PNG
(CHEMBL1807231 | CHEMBL1813109)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1ccccc1 |r|
Show InChI InChI=1S/C25H24N6O3/c32-23-21-16-28(24(33)27-22-11-12-26-31(22)18-9-5-2-6-10-18)13-14-29(21)25(34)30(23)20-15-19(20)17-7-3-1-4-8-17/h1-12,19-20,32H,13-16H2,(H,27,33)/t19-,20+/m1/s1
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n/an/a 18n/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))
BDBM50350341
PNG
(CHEMBL1813113)
Show SMILES C[C@@]12CN(CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O)C(=O)Nc1ccccc1-c1ccccc1 |r|
Show InChI InChI=1S/C29H28N4O3/c1-29-19-31(27(35)30-24-15-9-8-14-22(24)20-10-4-2-5-11-20)16-17-32(29)28(36)33(26(29)34)25-18-23(25)21-12-6-3-7-13-21/h2-15,23,25H,16-19H2,1H3,(H,30,35)/t23-,25+,29+/m1/s1
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n/an/a 19n/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
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50349282
PNG
(CHEMBL1808284 | CHEMBL1813096)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1 |r|
Show InChI InChI=1S/C28H26N4O3/c33-26-25-18-30(27(34)29-23-14-8-7-13-21(23)19-9-3-1-4-10-19)15-16-31(25)28(35)32(26)24-17-22(24)20-11-5-2-6-12-20/h1-14,22,24,33H,15-18H2,(H,29,34)/t22-,24+/m1/s1
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n/an/a 21n/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
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50349266
PNG
(CHEMBL1807229 | CHEMBL1813108)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1ccsc1 |r|
Show InChI InChI=1S/C25H23N5O3S/c31-23-21-14-28(24(32)27-19-7-4-9-26-22(19)17-8-12-34-15-17)10-11-29(21)25(33)30(23)20-13-18(20)16-5-2-1-3-6-16/h1-9,12,15,18,20,31H,10-11,13-14H2,(H,27,32)/t18-,20+/m1/s1
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n/an/a 21n/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
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50350342
PNG
(CHEMBL1813114)
Show SMILES C[C@@]12CN(CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O)C(=O)Nc1ccnn1-c1ccccc1 |r|
Show InChI InChI=1S/C26H26N6O3/c1-26-17-29(24(34)28-22-12-13-27-32(22)19-10-6-3-7-11-19)14-15-30(26)25(35)31(23(26)33)21-16-20(21)18-8-4-2-5-9-18/h2-13,20-21H,14-17H2,1H3,(H,28,34)/t20-,21+,26+/m1/s1
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n/an/a 22n/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))
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 22n/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))
BDBM50350341
PNG
(CHEMBL1813113)
Show SMILES C[C@@]12CN(CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O)C(=O)Nc1ccccc1-c1ccccc1 |r|
Show InChI InChI=1S/C29H28N4O3/c1-29-19-31(27(35)30-24-15-9-8-14-22(24)20-10-4-2-5-11-20)16-17-32(29)28(36)33(26(29)34)25-18-23(25)21-12-6-3-7-13-21/h2-15,23,25H,16-19H2,1H3,(H,30,35)/t23-,25+,29+/m1/s1
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n/an/a 23n/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))
BDBM50316248
PNG
(2-(4-Chlorophenyl)-2H-indazole-7-carboxamide | CHE...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C14H10ClN3O/c15-10-4-6-11(7-5-10)18-8-9-2-1-3-12(14(16)19)13(9)17-18/h1-8H,(H2,16,19)
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n/an/a 24n/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
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