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Compile Data Set for Download or QSAR

Found 1049 hits with Last Name = 'connelly' and Initial = 'm'   
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
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM193240
PNG
(US9193736, 164)
Show SMILES OC(=O)c1ccc(cc1)-c1c(nc2c(ccnn12)N1CCOCC1)[C@H]1C[C@@H](C1)c1ccc2ccccc2n1 |wU:24.27,wD:26.32,(4.46,-12.1,;4.14,-10.59,;2.67,-10.12,;5.28,-9.56,;4.96,-8.06,;6.11,-7.03,;7.57,-7.5,;7.89,-9.01,;6.75,-10.04,;8.72,-6.47,;8.55,-4.94,;9.96,-4.31,;10.99,-5.46,;12.53,-5.46,;13.3,-6.79,;12.53,-8.12,;10.99,-8.12,;10.22,-6.79,;13.3,-4.12,;12.53,-2.79,;13.3,-1.46,;14.84,-1.46,;15.61,-2.79,;14.84,-4.12,;7.22,-4.17,;5.73,-4.57,;5.33,-3.08,;6.82,-2.68,;4,-2.31,;4,-.77,;2.67,,;1.33,-.77,;;-1.33,-.77,;-1.33,-2.31,;,-3.08,;1.33,-2.31,;2.67,-3.08,)|
Show InChI InChI=1S/C30H27N5O3/c36-30(37)21-7-5-20(6-8-21)28-27(33-29-26(11-12-31-35(28)29)34-13-15-38-16-14-34)23-17-22(18-23)25-10-9-19-3-1-2-4-24(19)32-25/h1-12,22-23H,13-18H2,(H,36,37)/t22-,23-
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n/an/a 0.600n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A expressed in sf9 cells by scintillation proximity assay

Bioorg Med Chem Lett 26: 4216-22 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.054
BindingDB Entry DOI: 10.7270/Q2X63RGK
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM193125
PNG
(US9193736, 41)
Show SMILES OC(=O)c1ccc(cc1)-c1c(CCc2ccc3ccccc3n2)nc2c(ccnn12)N1CCOCC1
Show InChI InChI=1S/C28H25N5O3/c34-28(35)21-7-5-20(6-8-21)26-24(12-11-22-10-9-19-3-1-2-4-23(19)30-22)31-27-25(13-14-29-33(26)27)32-15-17-36-18-16-32/h1-10,13-14H,11-12,15-18H2,(H,34,35)
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n/an/a 1.20n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A expressed in sf9 cells by scintillation proximity assay

Bioorg Med Chem Lett 26: 4216-22 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.054
BindingDB Entry DOI: 10.7270/Q2X63RGK
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM193124
PNG
(US9193736, 40)
Show SMILES OC(=O)c1ccc(cc1)-c1c(\C=C\c2ccc3ccccc3n2)nc2c(ccnn12)N1CCOCC1
Show InChI InChI=1S/C28H23N5O3/c34-28(35)21-7-5-20(6-8-21)26-24(12-11-22-10-9-19-3-1-2-4-23(19)30-22)31-27-25(13-14-29-33(26)27)32-15-17-36-18-16-32/h1-14H,15-18H2,(H,34,35)/b12-11+
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n/an/a 1.5n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A expressed in sf9 cells by scintillation proximity assay

Bioorg Med Chem Lett 26: 4216-22 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.054
BindingDB Entry DOI: 10.7270/Q2X63RGK
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Rattus norvegicus (rat))		BDBM193124
PNG
(US9193736, 40)
Show SMILES OC(=O)c1ccc(cc1)-c1c(\C=C\c2ccc3ccccc3n2)nc2c(ccnn12)N1CCOCC1
Show InChI InChI=1S/C28H23N5O3/c34-28(35)21-7-5-20(6-8-21)26-24(12-11-22-10-9-19-3-1-2-4-23(19)30-22)31-27-25(13-14-29-33(26)27)32-15-17-36-18-16-32/h1-14H,15-18H2,(H,34,35)/b12-11+
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n/an/a 2n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of rat PDE10A by scintillation proximity assay

Bioorg Med Chem Lett 26: 4216-22 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.054
BindingDB Entry DOI: 10.7270/Q2X63RGK
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))		BDBM50389319
PNG
(CHEMBL2063924)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC2(CNC2)C1
Show InChI InChI=1S/C23H28N8S/c1-32-17-5-3-2-4-16(17)28-21-18-19(20(27-14-26-18)25-10-15-6-7-15)29-22(30-21)31-9-8-23(13-31)11-24-12-23/h2-5,14-15,24H,6-13H2,1H3,(H,25,26,27)(H,28,29,30)
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n/an/a 2n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC

Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM193112
PNG
(US9193736, 28)
Show SMILES CS(=O)(=O)NC(=O)c1ccc(cn1)-c1c(nc2c(ccnn12)N1CCOCC1)C#Cc1ccc2ccccc2n1
Show InChI InChI=1S/C28H23N7O4S/c1-40(37,38)33-28(36)24-10-7-20(18-29-24)26-23(11-9-21-8-6-19-4-2-3-5-22(19)31-21)32-27-25(12-13-30-35(26)27)34-14-16-39-17-15-34/h2-8,10,12-13,18H,14-17H2,1H3,(H,33,36)
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n/an/a 2.10n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A expressed in sf9 cells by scintillation proximity assay

Bioorg Med Chem Lett 26: 4216-22 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.054
BindingDB Entry DOI: 10.7270/Q2X63RGK
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM193120
PNG
(US9193736, 36)
Show SMILES CC(=O)NS(=O)(=O)c1ccc(cc1)-c1c(\C=C\c2ccc3ccccc3n2)nc2c(ccnn12)N1CCOCC1
Show InChI InChI=1S/C29H26N6O4S/c1-20(36)33-40(37,38)24-11-7-22(8-12-24)28-26(13-10-23-9-6-21-4-2-3-5-25(21)31-23)32-29-27(14-15-30-35(28)29)34-16-18-39-19-17-34/h2-15H,16-19H2,1H3,(H,33,36)/b13-10+
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n/an/a 2.20n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A expressed in sf9 cells by scintillation proximity assay

Bioorg Med Chem Lett 26: 4216-22 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.054
BindingDB Entry DOI: 10.7270/Q2X63RGK
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM193245
PNG
(US9193736, 169)
Show SMILES OC(=O)CCc1ccc(cc1)-c1c(nc2c(ccnn12)N1CCOCC1)[C@H]1C[C@@H](C1)c1ccc2ccccc2n1 |wU:26.29,wD:28.34,(-.69,-8.73,;-1.01,-7.22,;-2.48,-6.75,;.13,-6.19,;-.19,-4.69,;.96,-3.66,;.64,-2.15,;1.78,-1.12,;3.24,-1.6,;3.56,-3.1,;2.42,-4.13,;4.39,-.56,;4.23,.97,;5.63,1.59,;6.67,.45,;8.21,.45,;8.98,-.88,;8.21,-2.22,;6.67,-2.22,;5.9,-.88,;8.98,1.78,;8.21,3.12,;8.98,4.45,;10.52,4.45,;11.29,3.12,;10.52,1.78,;2.89,1.74,;1.41,1.34,;1.01,2.83,;2.5,3.22,;-.33,3.6,;-.33,5.14,;-1.66,5.91,;-2.99,5.14,;-4.33,5.91,;-5.66,5.14,;-5.66,3.6,;-4.33,2.83,;-2.99,3.6,;-1.66,2.83,)|
Show InChI InChI=1S/C32H31N5O3/c38-29(39)12-7-21-5-8-23(9-6-21)31-30(35-32-28(13-14-33-37(31)32)36-15-17-40-18-16-36)25-19-24(20-25)27-11-10-22-3-1-2-4-26(22)34-27/h1-6,8-11,13-14,24-25H,7,12,15-20H2,(H,38,39)/t24-,25-
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n/an/a 2.40n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A expressed in sf9 cells by scintillation proximity assay

Bioorg Med Chem Lett 26: 4216-22 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.054
BindingDB Entry DOI: 10.7270/Q2X63RGK
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50128164
PNG
(3-((3-(1,1,2,2-tetrafluoroethoxy)benzyl)(3-(4-chlo...)
Show SMILES CCc1cc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc2cccc(OC(F)(F)C(F)F)c2)ccc1Cl
Show InChI InChI=1S/C26H23ClF7NO3/c1-2-17-12-20(9-10-22(17)27)37-19-7-4-6-18(13-19)35(15-23(36)25(30,31)32)14-16-5-3-8-21(11-16)38-26(33,34)24(28)29/h3-13,23-24,36H,2,14-15H2,1H3
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n/an/a 3n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CETP (unknown origin)-mediated transfer of [3H]cholesteryl ester from HDL donar particles to LDL acceptor particles in presence of buff...

J Med Chem 52: 1768-72 (2009)


Article DOI: 10.1021/jm801319d
BindingDB Entry DOI: 10.7270/Q2QZ29VG
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50128164
PNG
(3-((3-(1,1,2,2-tetrafluoroethoxy)benzyl)(3-(4-chlo...)
Show SMILES CCc1cc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc2cccc(OC(F)(F)C(F)F)c2)ccc1Cl
Show InChI InChI=1S/C26H23ClF7NO3/c1-2-17-12-20(9-10-22(17)27)37-19-7-4-6-18(13-19)35(15-23(36)25(30,31)32)14-16-5-3-8-21(11-16)38-26(33,34)24(28)29/h3-13,23-24,36H,2,14-15H2,1H3
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n/an/a 3n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CETP (unknown origin)-mediated transfer of [3H]cholesteryl ester from HDL donar particles to LDL acceptor particles

J Med Chem 52: 1768-72 (2009)


Article DOI: 10.1021/jm801319d
BindingDB Entry DOI: 10.7270/Q2QZ29VG
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM193096
PNG
(US9193736, 12)
Show SMILES C1CN(CCN1)c1ccc(cn1)-c1c(nc2c(ccnn12)N1CCOCC1)C#Cc1ccc2ccccc2n1
Show InChI InChI=1S/C30H28N8O/c1-2-4-25-22(3-1)5-7-24(34-25)8-9-26-29(23-6-10-28(32-21-23)37-15-13-31-14-16-37)38-30(35-26)27(11-12-33-38)36-17-19-39-20-18-36/h1-7,10-12,21,31H,13-20H2
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n/an/a 3n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A expressed in sf9 cells by scintillation proximity assay

Bioorg Med Chem Lett 26: 4216-22 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.054
BindingDB Entry DOI: 10.7270/Q2X63RGK
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM193244
PNG
(US9193736, 168)
Show SMILES OC(=O)C1CCN(CC1)c1ccc(cc1)-c1c(nc2c(ccnn12)N1CCOCC1)[C@H]1C[C@@H](C1)c1ccc2ccccc2n1 |wU:30.34,wD:32.39,(1.02,-15.19,;.7,-13.68,;-.76,-13.21,;1.85,-12.65,;1.53,-11.15,;2.67,-10.12,;4.14,-10.59,;4.46,-12.1,;3.31,-13.13,;5.28,-9.56,;4.96,-8.06,;6.11,-7.03,;7.57,-7.5,;7.89,-9.01,;6.75,-10.04,;8.72,-6.47,;8.55,-4.94,;9.96,-4.31,;10.99,-5.46,;12.53,-5.46,;13.3,-6.79,;12.53,-8.12,;10.99,-8.12,;10.22,-6.79,;13.3,-4.12,;12.53,-2.79,;13.3,-1.46,;14.84,-1.46,;15.61,-2.79,;14.84,-4.12,;7.22,-4.17,;5.73,-4.57,;5.33,-3.08,;6.82,-2.68,;4,-2.31,;4,-.77,;2.67,,;1.33,-.77,;;-1.33,-.77,;-1.33,-2.31,;,-3.08,;1.33,-2.31,;2.67,-3.08,)|
Show InChI InChI=1S/C35H36N6O3/c42-35(43)25-12-15-39(16-13-25)28-8-5-24(6-9-28)33-32(38-34-31(11-14-36-41(33)34)40-17-19-44-20-18-40)27-21-26(22-27)30-10-7-23-3-1-2-4-29(23)37-30/h1-11,14,25-27H,12-13,15-22H2,(H,42,43)/t26-,27-
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n/an/a 3.20n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A expressed in sf9 cells by scintillation proximity assay

Bioorg Med Chem Lett 26: 4216-22 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.054
BindingDB Entry DOI: 10.7270/Q2X63RGK
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM193186
PNG
(US9193736, 102)
Show SMILES O=c1[nH]c(no1)-c1ccc(cc1)-c1c(\C=C\c2ccc3ccccc3n2)nc2c(ccnn12)N1CCOCC1
Show InChI InChI=1S/C29H23N7O3/c37-29-33-27(34-39-29)21-7-5-20(6-8-21)26-24(12-11-22-10-9-19-3-1-2-4-23(19)31-22)32-28-25(13-14-30-36(26)28)35-15-17-38-18-16-35/h1-14H,15-18H2,(H,33,34,37)/b12-11+
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n/an/a 3.30n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A expressed in sf9 cells by scintillation proximity assay

Bioorg Med Chem Lett 26: 4216-22 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.054
BindingDB Entry DOI: 10.7270/Q2X63RGK
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50377601
PNG
(CHEMBL259379)
Show SMILES NC(=S)NN=C(c1cccs1)c1cc(Cl)cc(Cl)c1 |w:4.3|
Show InChI InChI=1S/C12H9Cl2N3S2/c13-8-4-7(5-9(14)6-8)11(16-17-12(15)18)10-2-1-3-19-10/h1-6H,(H3,15,17,18)
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n/an/a 3.60n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L

Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))		BDBM199225
PNG
(US9216998, 8)
Show SMILES Nc1cc2CCCn3c(CCCOc4ccccc4)c(c(c1)c23)C(F)(F)F
Show InChI InChI=1S/C21H21F3N2O/c22-21(23,24)19-17-13-15(25)12-14-6-4-10-26(20(14)17)18(19)9-5-11-27-16-7-2-1-3-8-16/h1-3,7-8,12-13H,4-6,9-11,25H2
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US Patent
n/an/a 4n/an/an/an/a7.2n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
To assay for cell surface lipase activity, cells expressing human endothelial lipase (EL) or LPL were plated in CellBIND® 384-well plates (Corning, L...

US Patent US9216998 (2015)


BindingDB Entry DOI: 10.7270/Q22N513F
More data for this
Ligand-Target Pair
Endothelial lipase


(Mus musculus (Mouse))		BDBM199225
PNG
(US9216998, 8)
Show SMILES Nc1cc2CCCn3c(CCCOc4ccccc4)c(c(c1)c23)C(F)(F)F
Show InChI InChI=1S/C21H21F3N2O/c22-21(23,24)19-17-13-15(25)12-14-6-4-10-26(20(14)17)18(19)9-5-11-27-16-7-2-1-3-8-16/h1-3,7-8,12-13H,4-6,9-11,25H2
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n/an/a 4n/an/an/an/a7.2n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
To assay for cell surface lipase activity, cells expressing human endothelial lipase (EL) or LPL were plated in CellBIND® 384-well plates (Corning, L...

US Patent US9216998 (2015)


BindingDB Entry DOI: 10.7270/Q22N513F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM193184
PNG
(US9193736, 100)
Show SMILES OC(=O)C1CCN(CC1)c1ccc(cc1)-c1c(\C=C\c2ccc3ccccc3n2)nc2c(ccnn12)N1CCOCC1
Show InChI InChI=1S/C33H32N6O3/c40-33(41)25-14-17-37(18-15-25)27-10-6-24(7-11-27)31-29(12-9-26-8-5-23-3-1-2-4-28(23)35-26)36-32-30(13-16-34-39(31)32)38-19-21-42-22-20-38/h1-13,16,25H,14-15,17-22H2,(H,40,41)/b12-9+
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n/an/a 4.40n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A expressed in sf9 cells by scintillation proximity assay

Bioorg Med Chem Lett 26: 4216-22 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.054
BindingDB Entry DOI: 10.7270/Q2X63RGK
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))		BDBM150300
PNG
(US8987247, 1)
Show SMILES Fc1ccc(cc1)-n1ccc2cc(ccc12)C(=O)N1CC(C1)N1CCN(CC1)C(=O)c1nccs1
Show InChI InChI=1S/C26H24FN5O2S/c27-20-2-4-21(5-3-20)32-9-7-18-15-19(1-6-23(18)32)25(33)31-16-22(17-31)29-10-12-30(13-11-29)26(34)24-28-8-14-35-24/h1-9,14-15,22H,10-13,16-17H2
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n/an/a<5n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
All rate-based assays were performed in black 384-well polypropylene polymerase chain reaction (PCR) microplates (Abgene) in a total volume of 30 ...

US Patent US8987247 (2015)


BindingDB Entry DOI: 10.7270/Q2V40SXC
More data for this
Ligand-Target Pair
NEDD8-activating enzyme E1 catalytic subunit


(Homo sapiens)		BDBM50285607
PNG
(MLN-4924 | MLN-4924003 | Pevonedistat)
Show SMILES [H][C@]1(O)C[C@@]([H])(C[C@@]1([H])COS(N)(=O)=O)n1ccc2c(N[C@@]3([H])CCc4ccccc34)ncnc12 |r|
Show InChI InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged NAE1 expressed in baculovirus expression system after 90 mins in presence of FLAG-tagged NEDD8 by TR-FRET ...

J Med Chem 61: 2680-2693 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01277
BindingDB Entry DOI: 10.7270/Q29K4DVZ
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))		BDBM150300
PNG
(US8987247, 1)
Show SMILES Fc1ccc(cc1)-n1ccc2cc(ccc12)C(=O)N1CC(C1)N1CCN(CC1)C(=O)c1nccs1
Show InChI InChI=1S/C26H24FN5O2S/c27-20-2-4-21(5-3-20)32-9-7-18-15-19(1-6-23(18)32)25(33)31-16-22(17-31)29-10-12-30(13-11-29)26(34)24-28-8-14-35-24/h1-9,14-15,22H,10-13,16-17H2
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n/an/a<5n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
All rate-based assays were performed in black 384-well polypropylene polymerase chain reaction (PCR) microplates (Abgene) in a total volume of 30 ...

US Patent US8987247 (2015)


BindingDB Entry DOI: 10.7270/Q2V40SXC
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))		BDBM50145037
PNG
(CHEMBL3765783)
Show SMILES C[C@H]1CN(CC(=O)Nc2ccc3Sc4c(Sc3c2)cccc4-c2cc(=O)cc(o2)N2CCOCC2)C[C@@H](C)O1 |r|
Show InChI InChI=1S/C29H31N3O5S2/c1-18-15-31(16-19(2)36-18)17-27(34)30-20-6-7-24-26(12-20)38-25-5-3-4-22(29(25)39-24)23-13-21(33)14-28(37-23)32-8-10-35-11-9-32/h3-7,12-14,18-19H,8-11,15-17H2,1-2H3,(H,30,34)/t18-,19+
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n/an/a 6.30n/an/an/an/an/an/a



Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM (unknown origin)

J Med Chem 59: 559-77 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01092
BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))		BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a 7n/an/an/an/an/an/a



Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ATM (unknown origin)

J Med Chem 59: 559-77 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01092
BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM193138
PNG
(US9193736, 54)
Show SMILES Oc1ncn(n1)-c1ccc(cc1)-c1c(\C=C\c2ccc3ccccc3n2)nc2c(ccnn12)N1CCOCC1
Show InChI InChI=1S/C29H24N8O2/c38-29-30-19-36(34-29)23-10-6-21(7-11-23)27-25(12-9-22-8-5-20-3-1-2-4-24(20)32-22)33-28-26(13-14-31-37(27)28)35-15-17-39-18-16-35/h1-14,19H,15-18H2,(H,34,38)/b12-9+
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n/an/a 7.40n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A expressed in sf9 cells by scintillation proximity assay

Bioorg Med Chem Lett 26: 4216-22 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.054
BindingDB Entry DOI: 10.7270/Q2X63RGK
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50377600
PNG
(CHEMBL261657)
Show SMILES Cc1ccc(cc1)C(=NNC(N)=S)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |w:8.9|
Show InChI InChI=1S/C17H13F6N3S/c1-9-2-4-10(5-3-9)14(25-26-15(24)27)11-6-12(16(18,19)20)8-13(7-11)17(21,22)23/h2-8H,1H3,(H3,24,26,27)
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n/an/a 7.40n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L

Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))		BDBM50380257
PNG
(CHEMBL2017253)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CC2(CNC2)C1
Show InChI InChI=1S/C22H26N8S/c1-31-16-5-3-2-4-15(16)27-20-17-18(19(26-13-25-17)24-8-14-6-7-14)28-21(29-20)30-11-22(12-30)9-23-10-22/h2-5,13-14,23H,6-12H2,1H3,(H,24,25,26)(H,27,28,29)
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n/an/a 8n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC

Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM193149
PNG
(US9193736, 65)
Show SMILES Oc1nc(O)c(o1)-c1ccc(cc1)-c1c(\C=C\c2ccc3ccccc3n2)nc2c(ccnn12)N1CCOCC1
Show InChI InChI=1S/C30H24N6O4/c37-29-27(40-30(38)34-29)21-7-5-20(6-8-21)26-24(12-11-22-10-9-19-3-1-2-4-23(19)32-22)33-28-25(13-14-31-36(26)28)35-15-17-39-18-16-35/h1-14,37H,15-18H2,(H,34,38)/b12-11+
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n/an/a 8.5n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A expressed in sf9 cells by scintillation proximity assay

Bioorg Med Chem Lett 26: 4216-22 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.054
BindingDB Entry DOI: 10.7270/Q2X63RGK
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50377597
PNG
(CHEMBL407264)
Show SMILES Cc1ccc(cc1)C(=NNC(N)=S)c1cccc(c1)C(F)(F)F |w:8.9|
Show InChI InChI=1S/C16H14F3N3S/c1-10-5-7-11(8-6-10)14(21-22-15(20)23)12-3-2-4-13(9-12)16(17,18)19/h2-9H,1H3,(H3,20,22,23)
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n/an/a 9.40n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L

Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50377598
PNG
(CHEMBL260921)
Show SMILES NC(=S)NN=C(c1cccs1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |w:4.3|
Show InChI InChI=1S/C14H9F6N3S2/c15-13(16,17)8-4-7(5-9(6-8)14(18,19)20)11(22-23-12(21)24)10-2-1-3-25-10/h1-6H,(H3,21,23,24)
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n/an/a 10.1n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L

Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50377596
PNG
(CHEMBL261438)
Show SMILES Cc1ccc(cc1)C(=NNC(N)=S)c1cc(Cl)cc(Cl)c1 |w:8.9|
Show InChI InChI=1S/C15H13Cl2N3S/c1-9-2-4-10(5-3-9)14(19-20-15(18)21)11-6-12(16)8-13(17)7-11/h2-8H,1H3,(H3,18,20,21)
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n/an/a 11n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L

Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))		BDBM50380246
PNG
(CHEMBL2017214)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
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n/an/a 12n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC

Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Serine-protein kinase ATM


(Homo sapiens (Human))		BDBM50208517
PNG
(2-morpholin-4-yl-6-thianthren-1-yl-pyran-4-one | C...)
Show SMILES O=c1cc(oc(c1)-c1cccc2Sc3ccccc3Sc12)N1CCOCC1
Show InChI InChI=1S/C21H17NO3S2/c23-14-12-16(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)27-18-6-2-1-5-17(18)26-19/h1-7,12-13H,8-11H2
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n/an/a 13n/an/an/an/an/an/a



Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ATM using p53 as substrate preincubated for 10 mins by ELISA

J Med Chem 59: 559-77 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01092
BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Endothelial lipase


(Homo sapiens (Human))		BDBM50443627
PNG
(CHEMBL3092450 | US9216998, 5)
Show SMILES COc1cc2CCCn3c(CCc4ccccc4)c(c(c1)c23)C(F)(F)F
Show InChI InChI=1S/C21H20F3NO/c1-26-16-12-15-8-5-11-25-18(10-9-14-6-3-2-4-7-14)19(21(22,23)24)17(13-16)20(15)25/h2-4,6-7,12-13H,5,8-11H2,1H3
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n/an/a 14n/an/an/an/a7.2n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
To assay for cell surface lipase activity, cells expressing human endothelial lipase (EL) or LPL were plated in CellBIND® 384-well plates (Corning, L...

US Patent US9216998 (2015)


BindingDB Entry DOI: 10.7270/Q22N513F
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50536670
PNG
(CHEMBL4516577)
Show SMILES NS(=O)(=O)N1CCN(CC1)c1c(CSc2ccc3ccccc3n2)nc2c(ccnn12)N1CCOCC1
Show InChI InChI=1S/C24H28N8O3S2/c25-37(33,34)31-11-9-30(10-12-31)24-20(17-36-22-6-5-18-3-1-2-4-19(18)27-22)28-23-21(7-8-26-32(23)24)29-13-15-35-16-14-29/h1-8H,9-17H2,(H2,25,33,34)
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n/an/a 14n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A expressed in sf9 cells by scintillation proximity assay

Bioorg Med Chem Lett 26: 4216-22 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.054
BindingDB Entry DOI: 10.7270/Q2X63RGK
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))		BDBM50389323
PNG
(CHEMBL2063925)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC2(CCNCC2)CC1
Show InChI InChI=1S/C26H34N8S/c1-35-20-5-3-2-4-19(20)31-24-21-22(23(30-17-29-21)28-16-18-6-7-18)32-25(33-24)34-14-10-26(11-15-34)8-12-27-13-9-26/h2-5,17-18,27H,6-16H2,1H3,(H,28,29,30)(H,31,32,33)
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n/an/a 15n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC

Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Endothelial lipase


(Mus musculus (Mouse))		BDBM50443627
PNG
(CHEMBL3092450 | US9216998, 5)
Show SMILES COc1cc2CCCn3c(CCc4ccccc4)c(c(c1)c23)C(F)(F)F
Show InChI InChI=1S/C21H20F3NO/c1-26-16-12-15-8-5-11-25-18(10-9-14-6-3-2-4-7-14)19(21(22,23)24)17(13-16)20(15)25/h2-4,6-7,12-13H,5,8-11H2,1H3
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n/an/a 17n/an/an/an/a7.2n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
To assay for cell surface lipase activity, cells expressing human endothelial lipase (EL) or LPL were plated in CellBIND® 384-well plates (Corning, L...

US Patent US9216998 (2015)


BindingDB Entry DOI: 10.7270/Q22N513F
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))		BDBM199219
PNG
(US9216998, 7 | US9216998, Reference Compound 2)
Show SMILES FC(F)(F)c1c(CCc2ccccc2)n2CCCc3cccc1c23
Show InChI InChI=1S/C20H18F3N/c21-20(22,23)18-16-10-4-8-15-9-5-13-24(19(15)16)17(18)12-11-14-6-2-1-3-7-14/h1-4,6-8,10H,5,9,11-13H2
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n/an/a 17n/an/an/an/a7.2n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
To assay for cell surface lipase activity, cells expressing human endothelial lipase (EL) or LPL were plated in CellBIND® 384-well plates (Corning, L...

US Patent US9216998 (2015)


BindingDB Entry DOI: 10.7270/Q22N513F
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50377594
PNG
(CHEMBL410086)
Show SMILES NC(=S)NN=C(CCc1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |w:4.3|
Show InChI InChI=1S/C18H15F6N3S/c19-17(20,21)13-8-12(9-14(10-13)18(22,23)24)15(26-27-16(25)28)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H3,25,27,28)
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n/an/a 17n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L

Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
DCN1-like protein 1


(Homo sapiens)		BDBM50245154
PNG
(CHEMBL4067795 | US11116757, No. A10)
Show SMILES CCCC(C)N1CCC(CC1)N(Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1
Show InChI InChI=1S/C28H35N3O/c1-3-9-22(2)30-18-16-27(17-19-30)31(21-23-10-5-4-6-11-23)28(32)29-26-15-14-24-12-7-8-13-25(24)20-26/h4-8,10-15,20,22,27H,3,9,16-19,21H2,1-2H3,(H,29,32)
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n/an/a 18n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Binding affinity for Adenosine A1 receptor using N-[3H] cyclohexyladenosine in rat forebrain membranes

J Med Chem 61: 2694-2706 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01282
BindingDB Entry DOI: 10.7270/Q22V2JHZ
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))		BDBM50145038
PNG
(CHEMBL2143829)
Show SMILES COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OC
Show InChI InChI=1S/C17H15N7O2/c1-25-13-7-10-12(8-14(13)26-2)20-9-21-16(10)24-17(18)22-15(23-24)11-5-3-4-6-19-11/h3-9H,1-2H3,(H2,18,22,23)
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n/an/a 20n/an/an/an/an/an/a



Duke University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of flag-tagged ATM (unknown origin) using p53 as substrate by ELISA

J Med Chem 59: 559-77 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01092
BindingDB Entry DOI: 10.7270/Q2TM7D0W
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM193090
PNG
(US9193736, 6)
Show SMILES C(Sc1ccc2ccccc2n1)c1nc2c(ccnn2c1-c1ccc(nc1)N1CCNCC1)N1CCOCC1
Show InChI InChI=1S/C29H30N8OS/c1-2-4-23-21(3-1)6-8-27(33-23)39-20-24-28(22-5-7-26(31-19-22)36-13-11-30-12-14-36)37-29(34-24)25(9-10-32-37)35-15-17-38-18-16-35/h1-10,19,30H,11-18,20H2
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n/an/a 20n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A expressed in sf9 cells by scintillation proximity assay

Bioorg Med Chem Lett 26: 4216-22 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.054
BindingDB Entry DOI: 10.7270/Q2X63RGK
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM193097
PNG
(US9193736, 13)
Show SMILES C(Cc1ccc2ccccc2n1)c1nc2c(ccnn2c1-c1ccc(nc1)N1CCNCC1)N1CCOCC1
Show InChI InChI=1S/C30H32N8O/c1-2-4-25-22(3-1)5-7-24(34-25)8-9-26-29(23-6-10-28(32-21-23)37-15-13-31-14-16-37)38-30(35-26)27(11-12-33-38)36-17-19-39-20-18-36/h1-7,10-12,21,31H,8-9,13-20H2
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n/an/a 20n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A expressed in sf9 cells by scintillation proximity assay

Bioorg Med Chem Lett 26: 4216-22 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.054
BindingDB Entry DOI: 10.7270/Q2X63RGK
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM193252
PNG
(US9193736, 177)
Show SMILES C1CN(CCN1)c1ccc(cn1)-c1c(\C=C\c2ccc3ccccc3n2)nc2c(ccnn12)N1CCOCC1
Show InChI InChI=1S/C30H30N8O/c1-2-4-25-22(3-1)5-7-24(34-25)8-9-26-29(23-6-10-28(32-21-23)37-15-13-31-14-16-37)38-30(35-26)27(11-12-33-38)36-17-19-39-20-18-36/h1-12,21,31H,13-20H2/b9-8+
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n/an/a 21n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length PDE10A expressed in sf9 cells by scintillation proximity assay

Bioorg Med Chem Lett 26: 4216-22 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.054
BindingDB Entry DOI: 10.7270/Q2X63RGK
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50377590
PNG
(CHEMBL258588)
Show SMILES NC(=S)NN=C(CCc1ccccc1)c1cccc(Cl)c1 |w:4.3|
Show InChI InChI=1S/C16H16ClN3S/c17-14-8-4-7-13(11-14)15(19-20-16(18)21)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H3,18,20,21)
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n/an/a 21n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L

Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))		BDBM199219
PNG
(US9216998, 7 | US9216998, Reference Compound 2)
Show SMILES FC(F)(F)c1c(CCc2ccccc2)n2CCCc3cccc1c23
Show InChI InChI=1S/C20H18F3N/c21-20(22,23)18-16-10-4-8-15-9-5-13-24(19(15)16)17(18)12-11-14-6-2-1-3-7-14/h1-4,6-8,10H,5,9,11-13H2
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US Patent
n/an/a 22n/an/an/an/a7.2n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
To assay for cell surface lipase activity, cells expressing human endothelial lipase (EL) or LPL were plated in CellBIND® 384-well plates (Corning, L...

US Patent US9216998 (2015)


BindingDB Entry DOI: 10.7270/Q22N513F
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))		BDBM50433473
PNG
(CHEMBL2381070)
Show SMILES Fc1cc(F)cc(OCCCCCNC(=O)SCc2nnc(o2)-c2ccccc2)c1
Show InChI InChI=1S/C21H21F2N3O3S/c22-16-11-17(23)13-18(12-16)28-10-6-2-5-9-24-21(27)30-14-19-25-26-20(29-19)15-7-3-1-4-8-15/h1,3-4,7-8,11-13H,2,5-6,9-10,14H2,(H,24,27)
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n/an/a 23n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Time dependent inhibition of human EL (19 to 500) expressed in HEK293 cells using PED-A1 as substrate by spectrophotometry

Bioorg Med Chem Lett 23: 2595-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.113
BindingDB Entry DOI: 10.7270/Q24T6KQV
More data for this
Ligand-Target Pair
Endothelial lipase


(Mus musculus (Mouse))		BDBM199219
PNG
(US9216998, 7 | US9216998, Reference Compound 2)
Show SMILES FC(F)(F)c1c(CCc2ccccc2)n2CCCc3cccc1c23
Show InChI InChI=1S/C20H18F3N/c21-20(22,23)18-16-10-4-8-15-9-5-13-24(19(15)16)17(18)12-11-14-6-2-1-3-7-14/h1-4,6-8,10H,5,9,11-13H2
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n/an/a 26n/an/an/an/a7.2n/a



Janssen Pharmaceutica NV

US Patent


Assay Description
To assay for cell surface lipase activity, cells expressing human endothelial lipase (EL) or LPL were plated in CellBIND® 384-well plates (Corning, L...

US Patent US9216998 (2015)


BindingDB Entry DOI: 10.7270/Q22N513F
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))		BDBM50389321
PNG
(CHEMBL2063927)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC(CC1)N1CCNCC1
Show InChI InChI=1S/C26H35N9S/c1-36-21-5-3-2-4-20(21)31-25-22-23(24(30-17-29-22)28-16-18-6-7-18)32-26(33-25)35-12-8-19(9-13-35)34-14-10-27-11-15-34/h2-5,17-19,27H,6-16H2,1H3,(H,28,29,30)(H,31,32,33)
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n/an/a 28n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC

Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))		BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BRD2 bromodomain 2 (342 to 460 residues) using biotin labeled peptide substrate preincubated for 15 mins followed by ...

Bioorg Med Chem 26: 25-36 (2018)


Article DOI: 10.1016/j.bmc.2017.10.042
BindingDB Entry DOI: 10.7270/Q2B56NB2
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))		BDBM50389322
PNG
(CHEMBL2063929)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C27H37N9S/c1-34-13-15-35(16-14-34)20-9-11-36(12-10-20)27-32-24-23(29-18-30-25(24)28-17-19-7-8-19)26(33-27)31-21-5-3-4-6-22(21)37-2/h3-6,18-20H,7-17H2,1-2H3,(H,28,29,30)(H,31,32,33)
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n/an/a 30n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC

Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Cysteine protease


(Trypanosoma brucei rhodesiense)		BDBM50268555
PNG
(6-(3-(furan-3-yl)benzylamino)-9-(3-hydroxypropyl)-...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccoc3)nc(nc12)C#N
Show InChI InChI=1S/C20H18N6O2/c21-10-17-24-19(18-20(25-17)26(13-23-18)6-2-7-27)22-11-14-3-1-4-15(9-14)16-5-8-28-12-16/h1,3-5,8-9,12-13,27H,2,6-7,11H2,(H,22,24,25)
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n/an/a 30n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain

J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
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