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Compile Data Set for Download or QSAR

Found 1219 hits with Last Name = 'scarpelli' and Initial = 'r'   
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
Acid ceramidase (AC)


(Homo sapiens (Human))
BDBM29080
PNG
(CHEMBL280065 | N-oleoylethanolamine | Oleamide MEA...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)NCCO
Show InChI InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-
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5.00E+5n/an/an/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of acid ceramidase (unknown origin)


J Med Chem 56: 3518-30 (2013)


Article DOI: 10.1021/jm301879g
BindingDB Entry DOI: 10.7270/Q27D2WH5
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50153378
PNG
(CHEMBL3775041 | US9630914, Compound 12)
Show SMILES CCCCCCNC(=O)Oc1cccc(c1)-c1ccc(cc1F)C(C)C(O)=O
Show InChI InChI=1/C22H26FNO4/c1-3-4-5-6-12-24-22(27)28-18-9-7-8-17(13-18)19-11-10-16(14-20(19)23)15(2)21(25)26/h7-11,13-15H,3-6,12H2,1-2H3,(H,24,27)(H,25,26)
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n/an/a 0.0100n/an/an/an/an/an/a



Fondazione Istituto Italiano Di Tecnologia; The Regents of the University of California; Alma Mater Studiorum—Universita' Di Bologna

US Patent




US Patent US9630914 (2017)


Article DOI: 10.1021/jm900173b
BindingDB Entry DOI: 10.7270/Q2JW8H0S
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Rattus norvegicus (rat))
BDBM359728
PNG
(US9822068, 12 | [3-(3-carbamoylphenyl)-5- fluoro-p...)
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n/an/a 0.230n/an/an/an/an/an/a



UNIMORE





J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50153360
PNG
(CHEMBL3774784)
Show SMILES CCCCCCNC(=O)Oc1cccc(c1)-c1ccc(cc1F)[C@H](C)C(O)=O |r|
Show InChI InChI=1/C22H26FNO4/c1-3-4-5-6-12-24-22(27)28-18-9-7-8-17(13-18)19-11-10-16(14-20(19)23)15(2)21(25)26/h7-11,13-15H,3-6,12H2,1-2H3,(H,24,27)(H,25,26)/t15-/s2
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n/an/a 0.290n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with compound followed by the addition of 5 uM arachidonic acid as substra...


Eur J Med Chem 109: 216-37 (2016)


BindingDB Entry DOI: 10.7270/Q21C1ZRJ
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50437233
PNG
(CHEMBL2402911)
Show SMILES CC(=O)c1cccc(c1)-c1cc(OC(=O)NC2CCCCC2)ccc1O
Show InChI InChI=1S/C21H23NO4/c1-14(23)15-6-5-7-16(12-15)19-13-18(10-11-20(19)24)26-21(25)22-17-8-3-2-4-9-17/h5-7,10-13,17,24H,2-4,8-9H2,1H3,(H,22,25)
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n/an/a 0.300n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillat...


J Med Chem 56: 5917-30 (2014)


Article DOI: 10.1021/jm4007017
BindingDB Entry DOI: 10.7270/Q2KP83KP
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50437231
PNG
(CHEMBL2402925)
Show SMILES NC(=O)c1cccc(c1)-c1cc(O)cc(OC(=O)NC2CCCCC2)c1
Show InChI InChI=1S/C20H22N2O4/c21-19(24)14-6-4-5-13(9-14)15-10-17(23)12-18(11-15)26-20(25)22-16-7-2-1-3-8-16/h4-6,9-12,16,23H,1-3,7-8H2,(H2,21,24)(H,22,25)
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n/an/a 0.5n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillat...


J Med Chem 56: 5917-30 (2014)


Article DOI: 10.1021/jm4007017
BindingDB Entry DOI: 10.7270/Q2KP83KP
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50437232
PNG
(3‐(3‐carbamoylphenyl)‐4‐me...)
Show SMILES COc1ccc(OC(=O)NC2CCCCC2)cc1-c1cccc(c1)C(N)=O
Show InChI InChI=1S/C21H24N2O4/c1-26-19-11-10-17(27-21(25)23-16-8-3-2-4-9-16)13-18(19)14-6-5-7-15(12-14)20(22)24/h5-7,10-13,16H,2-4,8-9H2,1H3,(H2,22,24)(H,23,25)
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n/an/a 0.5n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillat...


J Med Chem 56: 5917-30 (2014)


Article DOI: 10.1021/jm4007017
BindingDB Entry DOI: 10.7270/Q2KP83KP
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Rattus norvegicus (rat))
BDBM359718
PNG
(US9822068, 2 | [4-fluoro-3-(3- sulfamoylphenyl)phe...)
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n/an/a 0.700n/an/an/an/an/an/a



UNIMORE





J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50195108
PNG
((S)-N8-hydroxy-2-(2-(5-methoxy-2-methyl-1H-indol-3...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCCc3c([nH]c4ccccc34)-c3ccccc3)c2c1
Show InChI InChI=1S/C36H41N5O5/c1-23-28(29-21-25(46-2)17-18-31(29)38-23)22-34(43)39-32(15-7-4-8-16-33(42)41-45)36(44)37-20-19-27-26-13-9-10-14-30(26)40-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,38,40,45H,4,7-8,15-16,19-20,22H2,1-2H3,(H,37,44)(H,39,43)(H,41,42)/t32-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (mean IC50)


Bioorg Med Chem Lett 16: 5948-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.002
BindingDB Entry DOI: 10.7270/Q2RN38PD
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM359721
PNG
(US9822068, 5 | [3-(3-carbamoylphenyl)-4- fluoro-ph...)
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n/an/a 0.840n/an/an/an/an/an/a



UNIMORE





J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM359728
PNG
(US9822068, 12 | [3-(3-carbamoylphenyl)-5- fluoro-p...)
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n/an/a 0.870n/an/an/an/an/an/a



UNIMORE





J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM359729
PNG
(US9822068, 13 | [3-(3-carbamoylphenyl)-2- fluoro-p...)
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n/an/a 0.890n/an/an/an/an/an/a



UNIMORE





J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Rattus norvegicus (rat))
BDBM359719
PNG
(US9822068, 3 | [3-(3-carbamoylphenyl)-4- fluoro-ph...)
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n/an/a 0.900n/an/an/an/an/an/a



UNIMORE





J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50437230
PNG
(CHEMBL2402922)
Show SMILES NC(=O)c1cccc(c1)-c1cc(OC(=O)NC2CCCCC2)ccc1CO
Show InChI InChI=1S/C21H24N2O4/c22-20(25)15-6-4-5-14(11-15)19-12-18(10-9-16(19)13-24)27-21(26)23-17-7-2-1-3-8-17/h4-6,9-12,17,24H,1-3,7-8,13H2,(H2,22,25)(H,23,26)
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n/an/a 1.20n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillat...


J Med Chem 56: 5917-30 (2014)


Article DOI: 10.1021/jm4007017
BindingDB Entry DOI: 10.7270/Q2KP83KP
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))
BDBM50306179
PNG
(5-fluoro-2-(4-((methylamino)methyl)phenyl)-2H-inda...)
Show SMILES CNCc1ccc(cc1)-n1cc2cc(F)cc(C(N)=O)c2n1
Show InChI InChI=1S/C16H15FN4O/c1-19-8-10-2-4-13(5-3-10)21-9-11-6-12(17)7-14(16(18)22)15(11)20-21/h2-7,9,19H,8H2,1H3,(H2,18,22)
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n/an/a 1.40n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay


Bioorg Med Chem Lett 20: 488-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.127
BindingDB Entry DOI: 10.7270/Q2W37WFZ
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Rattus norvegicus (rat))
BDBM359717
PNG
(US9822068, 1 | [4-fluoro-3-[3- (methylcarbamoyl)ph...)
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n/an/a 1.40n/an/an/an/an/an/a



UNIMORE





J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Rattus norvegicus (rat))
BDBM359724
PNG
(US9822068, 8 | [3-(3-carbamoylphenyl)-4- (difluoro...)
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n/an/a 1.40n/an/an/an/an/an/a



UNIMORE





J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50437229
PNG
(CHEMBL2402915)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cc(OC(=O)NC2CCCCC2)ccc1O
Show InChI InChI=1S/C22H26N2O4/c1-24(2)21(26)16-8-6-7-15(13-16)19-14-18(11-12-20(19)25)28-22(27)23-17-9-4-3-5-10-17/h6-8,11-14,17,25H,3-5,9-10H2,1-2H3,(H,23,27)
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Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillat...


J Med Chem 56: 5917-30 (2014)


Article DOI: 10.1021/jm4007017
BindingDB Entry DOI: 10.7270/Q2KP83KP
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50195108
PNG
((S)-N8-hydroxy-2-(2-(5-methoxy-2-methyl-1H-indol-3...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCCc3c([nH]c4ccccc34)-c3ccccc3)c2c1
Show InChI InChI=1S/C36H41N5O5/c1-23-28(29-21-25(46-2)17-18-31(29)38-23)22-34(43)39-32(15-7-4-8-16-33(42)41-45)36(44)37-20-19-27-26-13-9-10-14-30(26)40-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,38,40,45H,4,7-8,15-16,19-20,22H2,1-2H3,(H,37,44)(H,39,43)(H,41,42)/t32-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (mean IC50)


Bioorg Med Chem Lett 16: 5948-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.002
BindingDB Entry DOI: 10.7270/Q2RN38PD
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50437228
PNG
(CHEMBL2402920)
Show SMILES OCc1cccc(c1)-c1cc(OC(=O)NC2CCCCC2)ccc1O
Show InChI InChI=1S/C20H23NO4/c22-13-14-5-4-6-15(11-14)18-12-17(9-10-19(18)23)25-20(24)21-16-7-2-1-3-8-16/h4-6,9-12,16,22-23H,1-3,7-8,13H2,(H,21,24)
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Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillat...


J Med Chem 56: 5917-30 (2014)


Article DOI: 10.1021/jm4007017
BindingDB Entry DOI: 10.7270/Q2KP83KP
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM26739
PNG
(3-(3-carbamoylphenyl)phenyl N-cyclohexylcarbamate ...)
Show SMILES NC(=O)c1cccc(c1)-c1cccc(OC(=O)NC2CCCCC2)c1
Show InChI InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)
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n/an/a 1.70n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liqui...


Eur J Med Chem 109: 216-37 (2016)


BindingDB Entry DOI: 10.7270/Q21C1ZRJ
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM359719
PNG
(US9822068, 3 | [3-(3-carbamoylphenyl)-4- fluoro-ph...)
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n/an/a 1.80n/an/an/an/an/an/a



UNIMORE





J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
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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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
Fatty-acid amide hydrolase 1


(Rattus norvegicus (rat))
BDBM359729
PNG
(US9822068, 13 | [3-(3-carbamoylphenyl)-2- fluoro-p...)
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n/an/a 1.90n/an/an/an/an/an/a



UNIMORE





J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM25330
PNG
(2-[4-(dimethylamino)oxan-4-yl]-N-[(4-fluorophenyl)...)
Show SMILES CN(C)C1(CCOCC1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H25FN4O4/c1-24(2)20(8-10-29-11-9-20)19-23-15(16(26)18(28)25(19)3)17(27)22-12-13-4-6-14(21)7-5-13/h4-7,26H,8-12H2,1-3H3,(H,22,27)
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n/an/a 2n/an/an/an/a7.837



Merck Research Laboratories



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...


J Med Chem 51: 5843-55 (2008)


Article DOI: 10.1021/jm800245z
BindingDB Entry DOI: 10.7270/Q2QJ7FMR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50306173
PNG
(5-fluoro-2-(3-fluoro-4-((methylamino)methyl)phenyl...)
Show SMILES CNCc1ccc(cc1F)-n1cc2cc(F)cc(C(N)=O)c2n1
Show InChI InChI=1S/C16H14F2N4O/c1-20-7-9-2-3-12(6-14(9)18)22-8-10-4-11(17)5-13(16(19)23)15(10)21-22/h2-6,8,20H,7H2,1H3,(H2,19,23)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay


Bioorg Med Chem Lett 20: 488-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.127
BindingDB Entry DOI: 10.7270/Q2W37WFZ
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50437227
PNG
(CHEMBL2402927 | US9187413, 1b (URB937))
Show SMILES NC(=O)c1cccc(c1)-c1cc(OC(=O)NC2CCCCC2)ccc1O
Show InChI InChI=1S/C20H22N2O4/c21-19(24)14-6-4-5-13(11-14)17-12-16(9-10-18(17)23)26-20(25)22-15-7-2-1-3-8-15/h4-6,9-12,15,23H,1-3,7-8H2,(H2,21,24)(H,22,25)
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Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillat...


J Med Chem 56: 5917-30 (2014)


Article DOI: 10.1021/jm4007017
BindingDB Entry DOI: 10.7270/Q2KP83KP
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50437226
PNG
(CHEMBL2402919)
Show SMILES CC(O)c1cccc(c1)-c1cc(OC(=O)NC2CCCCC2)ccc1O
Show InChI InChI=1S/C21H25NO4/c1-14(23)15-6-5-7-16(12-15)19-13-18(10-11-20(19)24)26-21(25)22-17-8-3-2-4-9-17/h5-7,10-14,17,23-24H,2-4,8-9H2,1H3,(H,22,25)
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Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillat...


J Med Chem 56: 5917-30 (2014)


Article DOI: 10.1021/jm4007017
BindingDB Entry DOI: 10.7270/Q2KP83KP
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50437225
PNG
(CHEMBL2402926)
Show SMILES COc1cc(OC(=O)NC2CCCCC2)cc(c1)-c1cccc(c1)C(N)=O
Show InChI InChI=1S/C21H24N2O4/c1-26-18-11-16(14-6-5-7-15(10-14)20(22)24)12-19(13-18)27-21(25)23-17-8-3-2-4-9-17/h5-7,10-13,17H,2-4,8-9H2,1H3,(H2,22,24)(H,23,25)
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Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillat...


J Med Chem 56: 5917-30 (2014)


Article DOI: 10.1021/jm4007017
BindingDB Entry DOI: 10.7270/Q2KP83KP
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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n/an/a 2.10n/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
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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n/an/a 2.40n/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
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50437224
PNG
(CHEMBL2402918)
Show SMILES Cc1cccc(c1)-c1cc(OC(=O)NC2CCCCC2)ccc1O
Show InChI InChI=1S/C20H23NO3/c1-14-6-5-7-15(12-14)18-13-17(10-11-19(18)22)24-20(23)21-16-8-3-2-4-9-16/h5-7,10-13,16,22H,2-4,8-9H2,1H3,(H,21,23)
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n/an/a 2.5n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillat...


J Med Chem 56: 5917-30 (2014)


Article DOI: 10.1021/jm4007017
BindingDB Entry DOI: 10.7270/Q2KP83KP
More data for this
Ligand-Target Pair
Anandamide amidohydrolase (FAAH)


(Rattus norvegicus (rat))
BDBM50153438
PNG
(CHEMBL3774873 | US9630914, Example 14)
Show SMILES CCCCCCCCNC(=O)Oc1cccc(c1)-c1ccc(cc1F)C(C)C(O)=O
Show InChI InChI=1S/C9H12N2O2S/c1-14(12,13)6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3,(H3,10,11)
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n/an/a 2.60n/an/an/an/an/an/a



Fondazione Istituto Italiano Di Tecnologia; The Regents of the University of California; Alma Mater Studiorum—Universita' Di Bologna

US Patent




US Patent US9630914 (2017)


Article DOI: 10.1021/jm900173b
BindingDB Entry DOI: 10.7270/Q2JW8H0S
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50437223
PNG
(CHEMBL2402916)
Show SMILES NS(=O)(=O)c1cccc(c1)-c1cc(OC(=O)NC2CCCCC2)ccc1O
Show InChI InChI=1S/C19H22N2O5S/c20-27(24,25)16-8-4-5-13(11-16)17-12-15(9-10-18(17)22)26-19(23)21-14-6-2-1-3-7-14/h4-5,8-12,14,22H,1-3,6-7H2,(H,21,23)(H2,20,24,25)
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n/an/a 2.70n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain FAAH using [3H]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition by liquid scintillat...


J Med Chem 56: 5917-30 (2014)


Article DOI: 10.1021/jm4007017
BindingDB Entry DOI: 10.7270/Q2KP83KP
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Rattus norvegicus (rat))
BDBM359721
PNG
(US9822068, 5 | [3-(3-carbamoylphenyl)-4- fluoro-ph...)
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n/an/a 2.90n/an/an/an/an/an/a



UNIMORE





J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM359720
PNG
(US9822068, 4 | [4-fluoro-3-[3- (methylcarbamoyl)ph...)
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n/an/a 2.90n/an/an/an/an/an/a



UNIMORE





J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Rattus norvegicus (rat))
BDBM359727
PNG
(US9822068, 11 | [4-(difluoromethoxy)-3-(3- methyls...)
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n/an/a 2.90n/an/an/an/an/an/a



UNIMORE





J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM25329
PNG
(N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2...)
Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)N1CCOCC1
Show InChI InChI=1S/C20H25FN4O4/c1-20(2,25-8-10-29-11-9-25)19-23-15(16(26)18(28)24(19)3)17(27)22-12-13-4-6-14(21)7-5-13/h4-7,26H,8-12H2,1-3H3,(H,22,27)
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n/an/a 3n/an/an/an/a7.837



Merck Research Laboratories



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...


J Med Chem 51: 5843-55 (2008)


Article DOI: 10.1021/jm800245z
BindingDB Entry DOI: 10.7270/Q2QJ7FMR
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50153438
PNG
(CHEMBL3774873 | US9630914, Example 14)
Show SMILES CCCCCCCCNC(=O)Oc1cccc(c1)-c1ccc(cc1F)C(C)C(O)=O
Show InChI InChI=1S/C9H12N2O2S/c1-14(12,13)6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3,(H3,10,11)
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n/an/a 3n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liqui...


Eur J Med Chem 109: 216-37 (2016)


BindingDB Entry DOI: 10.7270/Q21C1ZRJ
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50153445
PNG
(CHEMBL3775280 | US9630914, Example 15)
Show SMILES CCCCCCNC(=O)Oc1cccc(c1)-c1ccc(cc1F)C(C)CO
Show InChI InChI=1S/C9H12N2O/c10-9(11)8-3-1-7(2-4-8)5-6-12/h1-4,12H,5-6H2,(H3,10,11)
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n/an/a 3n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liqui...


Eur J Med Chem 109: 216-37 (2016)


BindingDB Entry DOI: 10.7270/Q21C1ZRJ
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50153356
PNG
(CHEMBL3774686)
Show SMILES CCCCCCNC(=O)Oc1cccc(c1)-c1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1/C22H27NO4/c1-3-4-5-6-14-23-22(26)27-20-9-7-8-19(15-20)18-12-10-17(11-13-18)16(2)21(24)25/h7-13,15-16H,3-6,14H2,1-2H3,(H,23,26)(H,24,25)
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n/an/a 3n/an/an/an/an/an/a



Fondazione Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 mins followed by addition of substrate measured after 30 mins by liqui...


Eur J Med Chem 109: 216-37 (2016)


BindingDB Entry DOI: 10.7270/Q21C1ZRJ
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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n/an/a 3.20n/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
Anandamide amidohydrolase (FAAH)


(Rattus norvegicus (rat))
BDBM50153445
PNG
(CHEMBL3775280 | US9630914, Example 15)
Show SMILES CCCCCCNC(=O)Oc1cccc(c1)-c1ccc(cc1F)C(C)CO
Show InChI InChI=1S/C9H12N2O/c10-9(11)8-3-1-7(2-4-8)5-6-12/h1-4,12H,5-6H2,(H3,10,11)
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n/an/a 3.30n/an/an/an/an/an/a



Fondazione Istituto Italiano Di Tecnologia; The Regents of the University of California; Alma Mater Studiorum—Universita' Di Bologna

US Patent




US Patent US9630914 (2017)


Article DOI: 10.1021/jm900173b
BindingDB Entry DOI: 10.7270/Q2JW8H0S
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Rattus norvegicus (rat))
BDBM359725
PNG
(US9822068, 9 | [4-(difluoromethoxy)-3-[3- (methylc...)
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n/an/a 3.5n/an/an/an/an/an/a



UNIMORE





J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
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
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