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Compile Data Set for Download or QSAR

Found 420 hits with Last Name = 'petrov' and Initial = 'kg'   
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
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50086433
PNG
(CHEMBL3426034)
Show SMILES COCCO[C@H]1CC[C@@H](CC1)Nc1cc(=O)n(C)c2ccc(cc12)-c1cncs1 |r,wU:5.4,wD:8.11,(9.09,10.61,;8.02,10,;8.02,8.46,;6.68,7.69,;6.68,6.15,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;1.33,-2.77,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C22H27N3O3S/c1-25-20-8-3-15(21-13-23-14-29-21)11-18(20)19(12-22(25)26)24-16-4-6-17(7-5-16)28-10-9-27-2/h3,8,11-14,16-17,24H,4-7,9-10H2,1-2H3/t16-,17-
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0.300n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type fully glycosylated human recombinant CD38-catalyzed NAD hydrolysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50086438
PNG
(CHEMBL3426039)
Show SMILES CO[C@H]1CC[C@@H](CC1)Nc1cc(=O)n(C)c2c(C)cc(cc12)-c1cncs1 |r,wU:2.1,wD:5.8,(6.69,7.38,;6.68,6.15,;5.35,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.02,6.16,;1.34,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.39,;1.33,-1.54,;1.33,-2.77,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.02,1.54,;-5.41,.92,;-6.43,2.07,;-5.65,3.4,;-4.15,3.07,)|
Show InChI InChI=1/C21H25N3O2S/c1-13-8-14(19-11-22-12-27-19)9-17-18(10-20(25)24(2)21(13)17)23-15-4-6-16(26-3)7-5-15/h8-12,15-16,23H,4-7H2,1-3H3/t15-,16-
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0.450n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type fully glycosylated human recombinant CD38-catalyzed NAD hydrolysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50086434
PNG
(CHEMBL3426035)
Show SMILES COCCO[C@H]1CC[C@@H](CC1)Nc1cc(=O)n(C)c2c(C)cc(cc12)-c1cncs1 |r,wU:5.4,wD:8.11,(9.09,10.61,;8.02,10,;8.02,8.46,;6.68,7.69,;6.68,6.15,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;1.33,-2.77,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C23H29N3O3S/c1-15-10-16(21-13-24-14-30-21)11-19-20(12-22(27)26(2)23(15)19)25-17-4-6-18(7-5-17)29-9-8-28-3/h10-14,17-18,25H,4-9H2,1-3H3/t17-,18-
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0.700n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type fully glycosylated human recombinant CD38-catalyzed NAD hydrolysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50086425
PNG
(CHEMBL3426030)
Show SMILES Cn1c2ccc(cc2c(NC2CCOCC2)cc1=O)-c1cncs1
Show InChI InChI=1S/C18H19N3O2S/c1-21-16-3-2-12(17-10-19-11-24-17)8-14(16)15(9-18(21)22)20-13-4-6-23-7-5-13/h2-3,8-11,13,20H,4-7H2,1H3
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14n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type fully glycosylated human recombinant CD38-catalyzed NAD hydrolysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086336
PNG
(CHEMBL3426065)
Show SMILES CNC(=O)[C@H]1CC[C@@H](CC1)Nc1cc(=O)[nH]c2c(C)cc(cc12)-c1cncs1 |r,wU:4.3,wD:7.10,(9.08,5.97,;8.01,5.36,;6.68,6.14,;6.69,7.37,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C21H24N4O2S/c1-12-7-14(18-10-23-11-28-18)8-16-17(9-19(26)25-20(12)16)24-15-5-3-13(4-6-15)21(27)22-2/h7-11,13,15H,3-6H2,1-2H3,(H,22,27)(H2,24,25,26)/t13-,15-
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n/an/a<0.180n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086432
PNG
(CHEMBL3426033)
Show SMILES COCCO[C@H]1CC[C@@H](CC1)Nc1cc(=O)[nH]c2c(C)cc(cc12)-c1cncs1 |r,wU:5.4,wD:8.11,(9.09,10.61,;8.02,10,;8.02,8.46,;6.68,7.69,;6.68,6.15,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C22H27N3O3S/c1-14-9-15(20-12-23-13-29-20)10-18-19(11-21(26)25-22(14)18)24-16-3-5-17(6-4-16)28-8-7-27-2/h9-13,16-17H,3-8H2,1-2H3,(H2,24,25,26)/t16-,17-
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n/an/a 0.620n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086436
PNG
(CHEMBL3426037)
Show SMILES CO[C@H]1CC[C@@H](CC1)Nc1cc(=O)[nH]c2c(C)cc(cc12)-c1cncs1 |r,wU:2.1,wD:5.8,(6.68,7.38,;6.68,6.15,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C20H23N3O2S/c1-12-7-13(18-10-21-11-26-18)8-16-17(9-19(24)23-20(12)16)22-14-3-5-15(25-2)6-4-14/h7-11,14-15H,3-6H2,1-2H3,(H2,22,23,24)/t14-,15-
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n/an/a 0.650n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086334
PNG
(CHEMBL3426067)
Show SMILES CNC(=O)[C@H]1CC[C@@H](CC1)Nc1cc(=O)n(C)c2c(C)cc(cc12)-c1cncs1 |r,wU:4.3,wD:7.10,(9.08,5.97,;8.01,5.36,;6.68,6.14,;6.69,7.37,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;1.33,-2.77,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C22H26N4O2S/c1-13-8-15(19-11-24-12-29-19)9-17-18(10-20(27)26(3)21(13)17)25-16-6-4-14(5-7-16)22(28)23-2/h8-12,14,16,25H,4-7H2,1-3H3,(H,23,28)/t14-,16-
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n/an/a 0.780n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086337
PNG
(CHEMBL3426064)
Show SMILES CNC(=O)[C@H]1CC[C@@H](CC1)Nc1cc(=O)[nH]c2ccc(cc12)-c1cncs1 |r,wU:4.3,wD:7.10,(9.08,5.97,;8.01,5.36,;6.68,6.14,;6.69,7.37,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C20H22N4O2S/c1-21-20(26)12-2-5-14(6-3-12)23-17-9-19(25)24-16-7-4-13(8-15(16)17)18-10-22-11-27-18/h4,7-12,14H,2-3,5-6H2,1H3,(H,21,26)(H2,23,24,25)/t12-,14-
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n/an/a 0.900n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50256016
PNG
(CHEMBL475768 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
Show InChI InChI=1S/C27H24ClFN4O4S2/c1-39(34,35)10-9-30-14-20-6-8-24(37-20)25-13-22-26(38-25)27(32-16-31-22)33-19-5-7-23(21(28)12-19)36-15-17-3-2-4-18(29)11-17/h2-8,11-13,16,30H,9-10,14-15H2,1H3,(H,31,32,33)
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086350
PNG
(CHEMBL3426058)
Show SMILES CO[C@H]1CC[C@@H](CC1)Nc1nc(O)nc2c(C)cc(cc12)-c1cncs1 |r,wU:2.1,wD:5.8,(6.68,7.38,;6.68,6.15,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C19H22N4O2S/c1-11-7-12(16-9-20-10-26-16)8-15-17(11)22-19(24)23-18(15)21-13-3-5-14(25-2)6-4-13/h7-10,13-14H,3-6H2,1-2H3,(H2,21,22,23,24)/t13-,14-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086335
PNG
(CHEMBL3426066)
Show SMILES CNC(=O)[C@H]1CC[C@@H](CC1)Nc1cc(=O)n(C)c2ccc(cc12)-c1cncs1 |r,wU:4.3,wD:7.10,(9.08,5.97,;8.01,5.36,;6.68,6.14,;6.69,7.37,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;1.33,-2.77,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C21H24N4O2S/c1-22-21(27)13-3-6-15(7-4-13)24-17-10-20(26)25(2)18-8-5-14(9-16(17)18)19-11-23-12-28-19/h5,8-13,15,24H,3-4,6-7H2,1-2H3,(H,22,27)/t13-,15-
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n/an/a 1.10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086431
PNG
(CHEMBL3426032)
Show SMILES COCCO[C@H]1CC[C@@H](CC1)Nc1cc(=O)[nH]c2ccc(cc12)-c1cncs1 |r,wU:5.4,wD:8.11,(9.09,10.61,;8.02,10,;8.02,8.46,;6.68,7.69,;6.68,6.15,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C21H25N3O3S/c1-26-8-9-27-16-5-3-15(4-6-16)23-19-11-21(25)24-18-7-2-14(10-17(18)19)20-12-22-13-28-20/h2,7,10-13,15-16H,3-6,8-9H2,1H3,(H2,23,24,25)/t15-,16-
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n/an/a 1.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086438
PNG
(CHEMBL3426039)
Show SMILES CO[C@H]1CC[C@@H](CC1)Nc1cc(=O)n(C)c2c(C)cc(cc12)-c1cncs1 |r,wU:2.1,wD:5.8,(6.69,7.38,;6.68,6.15,;5.35,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.02,6.16,;1.34,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.39,;1.33,-1.54,;1.33,-2.77,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.02,1.54,;-5.41,.92,;-6.43,2.07,;-5.65,3.4,;-4.15,3.07,)|
Show InChI InChI=1/C21H25N3O2S/c1-13-8-14(19-11-22-12-27-19)9-17-18(10-20(25)24(2)21(13)17)23-15-4-6-16(26-3)7-5-15/h8-12,15-16,23H,4-7H2,1-3H3/t15-,16-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50086336
PNG
(CHEMBL3426065)
Show SMILES CNC(=O)[C@H]1CC[C@@H](CC1)Nc1cc(=O)[nH]c2c(C)cc(cc12)-c1cncs1 |r,wU:4.3,wD:7.10,(9.08,5.97,;8.01,5.36,;6.68,6.14,;6.69,7.37,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C21H24N4O2S/c1-12-7-14(18-10-23-11-28-18)8-16-17(9-19(26)25-20(12)16)24-15-5-3-13(4-6-15)21(27)22-2/h7-11,13,15H,3-6H2,1-2H3,(H,22,27)(H2,24,25,26)/t13-,15-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086434
PNG
(CHEMBL3426035)
Show SMILES COCCO[C@H]1CC[C@@H](CC1)Nc1cc(=O)n(C)c2c(C)cc(cc12)-c1cncs1 |r,wU:5.4,wD:8.11,(9.09,10.61,;8.02,10,;8.02,8.46,;6.68,7.69,;6.68,6.15,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;1.33,-2.77,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C23H29N3O3S/c1-15-10-16(21-13-24-14-30-21)11-19-20(12-22(27)26(2)23(15)19)25-17-4-6-18(7-5-17)29-9-8-28-3/h10-14,17-18,25H,4-9H2,1-3H3/t17-,18-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086437
PNG
(CHEMBL3426038)
Show SMILES CO[C@H]1CC[C@@H](CC1)Nc1cc(=O)n(C)c2ccc(cc12)-c1cncs1 |r,wU:2.1,wD:5.8,(6.68,7.38,;6.68,6.15,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;1.33,-2.77,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C20H23N3O2S/c1-23-18-8-3-13(19-11-21-12-26-19)9-16(18)17(10-20(23)24)22-14-4-6-15(25-2)7-5-14/h3,8-12,14-15,22H,4-7H2,1-2H3/t14-,15-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086433
PNG
(CHEMBL3426034)
Show SMILES COCCO[C@H]1CC[C@@H](CC1)Nc1cc(=O)n(C)c2ccc(cc12)-c1cncs1 |r,wU:5.4,wD:8.11,(9.09,10.61,;8.02,10,;8.02,8.46,;6.68,7.69,;6.68,6.15,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;1.33,-2.77,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C22H27N3O3S/c1-25-20-8-3-15(21-13-23-14-29-21)11-18(20)19(12-22(25)26)24-16-4-6-17(7-5-16)28-10-9-27-2/h3,8,11-14,16-17,24H,4-7,9-10H2,1-2H3/t16-,17-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50256032
PNG
(CHEMBL475594 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES CN(C)Cc1ccc(o1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
Show InChI InChI=1S/C26H22ClFN4O2S/c1-32(2)13-19-7-9-23(34-19)24-12-21-25(35-24)26(30-15-29-21)31-18-6-8-22(20(27)11-18)33-14-16-4-3-5-17(28)10-16/h3-12,15H,13-14H2,1-2H3,(H,29,30,31)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50142026
PNG
(3-((1-methyl-1H-indol-3-yl)methylene)-1H-pyrrolo[3...)
Show SMILES Cn1cc(\C=C2/C(=O)Nc3cccnc23)c2ccccc12
Show InChI InChI=1S/C17H13N3O/c1-20-10-11(12-5-2-3-7-15(12)20)9-13-16-14(19-17(13)21)6-4-8-18-16/h2-10H,1H3,(H,19,21)/b13-9-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of receptor Tyrosine kinase A, TrkA (nerve growth factor receptor)


Bioorg Med Chem Lett 14: 953-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.002
BindingDB Entry DOI: 10.7270/Q23R0TDF
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086439
PNG
(CHEMBL3426040)
Show SMILES Cn1c2ccc(cc2c(N[C@H]2CC[C@H](O)CC2)cc1=O)-c1cncs1 |r,wU:13.14,wD:10.10,(1.33,-2.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,3.08,;2.67,3.85,;4,3.07,;5.34,3.84,;5.34,5.38,;6.41,5.99,;4.01,6.15,;2.68,5.39,;2.66,.77,;2.66,-.77,;3.73,-1.38,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C19H21N3O2S/c1-22-17-7-2-12(18-10-20-11-25-18)8-15(17)16(9-19(22)24)21-13-3-5-14(23)6-4-13/h2,7-11,13-14,21,23H,3-6H2,1H3/t13-,14-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50256034
PNG
((5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)t...)
Show SMILES OCc1ccc(o1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
Show InChI InChI=1S/C24H17ClFN3O3S/c25-18-9-16(4-6-20(18)31-12-14-2-1-3-15(26)8-14)29-24-23-19(27-13-28-24)10-22(33-23)21-7-5-17(11-30)32-21/h1-10,13,30H,11-12H2,(H,27,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50256036
PNG
(CHEMBL474431 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES CS(=O)(=O)CCNCc1cc(cs1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
Show InChI InChI=1S/C27H24ClFN4O3S3/c1-39(34,35)8-7-30-13-21-10-18(15-37-21)25-12-23-26(38-25)27(32-16-31-23)33-20-5-6-24(22(28)11-20)36-14-17-3-2-4-19(29)9-17/h2-6,9-12,15-16,30H,7-8,13-14H2,1H3,(H,31,32,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50256035
PNG
(2-((5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamin...)
Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)-c3ccc(CNCC#N)o3)cc2Cl)c1
Show InChI InChI=1S/C26H19ClFN5O2S/c27-20-11-18(4-6-22(20)34-14-16-2-1-3-17(28)10-16)33-26-25-21(31-15-32-26)12-24(36-25)23-7-5-19(35-23)13-30-9-8-29/h1-7,10-12,15,30H,9,13-14H2,(H,31,32,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50086337
PNG
(CHEMBL3426064)
Show SMILES CNC(=O)[C@H]1CC[C@@H](CC1)Nc1cc(=O)[nH]c2ccc(cc12)-c1cncs1 |r,wU:4.3,wD:7.10,(9.08,5.97,;8.01,5.36,;6.68,6.14,;6.69,7.37,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C20H22N4O2S/c1-21-20(26)12-2-5-14(6-3-12)23-17-9-19(25)24-16-7-4-13(8-15(16)17)18-10-22-11-27-18/h4,7-12,14H,2-3,5-6H2,1H3,(H,21,26)(H2,23,24,25)/t12-,14-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50086436
PNG
(CHEMBL3426037)
Show SMILES CO[C@H]1CC[C@@H](CC1)Nc1cc(=O)[nH]c2c(C)cc(cc12)-c1cncs1 |r,wU:2.1,wD:5.8,(6.68,7.38,;6.68,6.15,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C20H23N3O2S/c1-12-7-13(18-10-21-11-26-18)8-16-17(9-19(24)23-20(12)16)22-14-3-5-15(25-2)6-4-14/h7-11,14-15H,3-6H2,1-2H3,(H2,22,23,24)/t14-,15-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50086432
PNG
(CHEMBL3426033)
Show SMILES COCCO[C@H]1CC[C@@H](CC1)Nc1cc(=O)[nH]c2c(C)cc(cc12)-c1cncs1 |r,wU:5.4,wD:8.11,(9.09,10.61,;8.02,10,;8.02,8.46,;6.68,7.69,;6.68,6.15,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C22H27N3O3S/c1-14-9-15(20-12-23-13-29-20)10-18-19(11-21(26)25-22(14)18)24-16-3-5-17(6-4-16)28-8-7-27-2/h9-13,16-17H,3-8H2,1-2H3,(H2,24,25,26)/t16-,17-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086351
PNG
(CHEMBL3426057)
Show SMILES Cc1cc(cc2c(Nc3ccc(F)c(Cl)c3)nc(O)nc12)-c1cncs1
Show InChI InChI=1S/C18H12ClFN4OS/c1-9-4-10(15-7-21-8-26-15)5-12-16(9)23-18(25)24-17(12)22-11-2-3-14(20)13(19)6-11/h2-8H,1H3,(H2,22,23,24,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50256017
PNG
(CHEMBL475769 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES CS(=O)(=O)CCNCc1cc(co1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
Show InChI InChI=1S/C27H24ClFN4O4S2/c1-39(34,35)8-7-30-13-21-10-18(15-36-21)25-12-23-26(38-25)27(32-16-31-23)33-20-5-6-24(22(28)11-20)37-14-17-3-2-4-19(29)9-17/h2-6,9-12,15-16,30H,7-8,13-14H2,1H3,(H,31,32,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086355
PNG
(CHEMBL3426053)
Show SMILES COc1cc(cc2c(Nc3ccc(cc3)C(N)=O)ncnc12)-c1cncs1
Show InChI InChI=1S/C19H15N5O2S/c1-26-15-7-12(16-8-21-10-27-16)6-14-17(15)22-9-23-19(14)24-13-4-2-11(3-5-13)18(20)25/h2-10H,1H3,(H2,20,25)(H,22,23,24)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50256038
PNG
(CHEMBL473437 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES CN(C)Cc1ccc([nH]1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
Show InChI InChI=1S/C26H23ClFN5OS/c1-33(2)13-19-6-8-21(31-19)24-12-22-25(35-24)26(30-15-29-22)32-18-7-9-23(20(27)11-18)34-14-16-4-3-5-17(28)10-16/h3-12,15,31H,13-14H2,1-2H3,(H,29,30,32)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086424
PNG
(CHEMBL3426029)
Show SMILES Cc1cc(cc2c(NC3CCOCC3)cc(=O)[nH]c12)-c1cncs1
Show InChI InChI=1S/C18H19N3O2S/c1-11-6-12(16-9-19-10-24-16)7-14-15(8-17(22)21-18(11)14)20-13-2-4-23-5-3-13/h6-10,13H,2-5H2,1H3,(H2,20,21,22)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50086335
PNG
(CHEMBL3426066)
Show SMILES CNC(=O)[C@H]1CC[C@@H](CC1)Nc1cc(=O)n(C)c2ccc(cc12)-c1cncs1 |r,wU:4.3,wD:7.10,(9.08,5.97,;8.01,5.36,;6.68,6.14,;6.69,7.37,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;1.33,-2.77,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C21H24N4O2S/c1-22-21(27)13-3-6-15(7-4-13)24-17-10-20(26)25(2)18-8-5-14(9-16(17)18)19-11-23-12-28-19/h5,8-13,15,24H,3-4,6-7H2,1-2H3,(H,22,27)/t13-,15-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50256033
PNG
(CHEMBL475761 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES CN1CCN(Cc2ccc(o2)-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)CC1
Show InChI InChI=1S/C29H27ClFN5O2S/c1-35-9-11-36(12-10-35)16-22-6-8-26(38-22)27-15-24-28(39-27)29(33-18-32-24)34-21-5-7-25(23(30)14-21)37-17-19-3-2-4-20(31)13-19/h2-8,13-15,18H,9-12,16-17H2,1H3,(H,32,33,34)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086435
PNG
(CHEMBL3426036)
Show SMILES CCn1c2ccc(cc2c(N[C@H]2CC[C@@H](CC2)OCCOC)cc1=O)-c1cncs1 |r,wU:14.18,wD:11.11,(2.4,-3.69,;1.33,-3.08,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,3.08,;2.67,3.85,;4,3.07,;5.34,3.84,;5.34,5.38,;4.01,6.15,;2.68,5.39,;6.68,6.15,;6.68,7.69,;8.02,8.46,;8.02,10,;9.09,10.61,;2.66,.77,;2.66,-.77,;3.73,-1.38,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C23H29N3O3S/c1-3-26-21-9-4-16(22-14-24-15-30-22)12-19(21)20(13-23(26)27)25-17-5-7-18(8-6-17)29-11-10-28-2/h4,9,12-15,17-18,25H,3,5-8,10-11H2,1-2H3/t17-,18-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50086334
PNG
(CHEMBL3426067)
Show SMILES CNC(=O)[C@H]1CC[C@@H](CC1)Nc1cc(=O)n(C)c2c(C)cc(cc12)-c1cncs1 |r,wU:4.3,wD:7.10,(9.08,5.97,;8.01,5.36,;6.68,6.14,;6.69,7.37,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;1.33,-2.77,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C22H26N4O2S/c1-13-8-15(19-11-24-12-29-19)9-17-18(10-20(27)26(3)21(13)17)25-16-6-4-14(5-7-16)22(28)23-2/h8-12,14,16,25H,4-7H2,1-3H3,(H,23,28)/t14-,16-
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n/an/a 5.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086430
PNG
(CHEMBL3426031)
Show SMILES Cc1cc(cc2c(NC3CCOCC3)cc(=O)n(C)c12)-c1cncs1
Show InChI InChI=1S/C19H21N3O2S/c1-12-7-13(17-10-20-11-25-17)8-15-16(9-18(23)22(2)19(12)15)21-14-3-5-24-6-4-14/h7-11,14,21H,3-6H2,1-2H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50256039
PNG
(CHEMBL473438 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES CCNCc1ccc([nH]1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
Show InChI InChI=1S/C26H23ClFN5OS/c1-2-29-13-19-6-8-21(32-19)24-12-22-25(35-24)26(31-15-30-22)33-18-7-9-23(20(27)11-18)34-14-16-4-3-5-17(28)10-16/h3-12,15,29,32H,2,13-14H2,1H3,(H,30,31,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50256040
PNG
(CHEMBL480349 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1
Show InChI InChI=1S/C27H24ClFN4O4S2/c1-39(34,35)10-9-30-14-20-6-8-24(37-20)25-13-21-26(31-16-32-27(21)38-25)33-19-5-7-23(22(28)12-19)36-15-17-3-2-4-18(29)11-17/h2-8,11-13,16,30H,9-10,14-15H2,1H3,(H,31,32,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ErbB2


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50366932
PNG
(CHEMBL1794058)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)N=CC1C(=O)Nc2ccccc12 |w:11.11|
Show InChI InChI=1S/C16H15N3O3S/c1-23(21,22)19-12-8-6-11(7-9-12)17-10-14-13-4-2-3-5-15(13)18-16(14)20/h2-10,14,19H,1H3,(H,18,20)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of receptor Tyrosine kinase A, TrkA (nerve growth factor receptor)


Bioorg Med Chem Lett 14: 953-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.002
BindingDB Entry DOI: 10.7270/Q23R0TDF
More data for this
Ligand-Target Pair
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50086431
PNG
(CHEMBL3426032)
Show SMILES COCCO[C@H]1CC[C@@H](CC1)Nc1cc(=O)[nH]c2ccc(cc12)-c1cncs1 |r,wU:5.4,wD:8.11,(9.09,10.61,;8.02,10,;8.02,8.46,;6.68,7.69,;6.68,6.15,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C21H25N3O3S/c1-26-8-9-27-16-5-3-15(4-6-16)23-19-11-21(25)24-18-7-2-14(10-17(18)19)20-12-22-13-28-20/h2,7,10-13,15-16H,3-6,8-9H2,1H3,(H2,23,24,25)/t15-,16-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50142023
PNG
(3-(5-Hydroxy-indan-1-ylidene)-1,3-dihydro-indol-2-...)
Show SMILES Oc1ccc2\C(CCc2c1)=C1/C(=O)Nc2ccccc12
Show InChI InChI=1S/C17H13NO2/c19-11-6-8-12-10(9-11)5-7-13(12)16-14-3-1-2-4-15(14)18-17(16)20/h1-4,6,8-9,19H,5,7H2,(H,18,20)/b16-13-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of receptor Tyrosine kinase A, TrkA (nerve growth factor receptor)


Bioorg Med Chem Lett 14: 953-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.002
BindingDB Entry DOI: 10.7270/Q23R0TDF
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086333
PNG
(CHEMBL3426027)
Show SMILES CCn1c2ccc(cc2c(N[C@H]2CC[C@@H](CC2)C(=O)NC)cc1=O)-c1cncs1 |r,wU:14.18,wD:11.11,(2.4,-3.69,;1.33,-3.08,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,3.08,;2.67,3.85,;4,3.07,;5.34,3.84,;5.34,5.38,;4.01,6.15,;2.68,5.39,;6.68,6.14,;6.69,7.37,;8.01,5.36,;9.08,5.97,;2.66,.77,;2.66,-.77,;3.73,-1.38,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C22H26N4O2S/c1-3-26-19-9-6-15(20-12-24-13-29-20)10-17(19)18(11-21(26)27)25-16-7-4-14(5-8-16)22(28)23-2/h6,9-14,16,25H,3-5,7-8H2,1-2H3,(H,23,28)/t14-,16-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086343
PNG
(CHEMBL3426063)
Show SMILES CNC(=O)[C@H]1CC[C@@H](CC1)Nc1nc(C)nc2c(C)cc(cc12)-c1cncs1 |r,wU:4.3,wD:7.10,(9.08,5.97,;8.01,5.36,;6.68,6.14,;6.69,7.37,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C21H25N5OS/c1-12-8-15(18-10-23-11-28-18)9-17-19(12)24-13(2)25-20(17)26-16-6-4-14(5-7-16)21(27)22-3/h8-11,14,16H,4-7H2,1-3H3,(H,22,27)(H,24,25,26)/t14-,16-
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n/an/a 7n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM27973
PNG
(6-Ethynylthieno[3,2-d]pyrimidine, 8 | N-{3-chloro-...)
Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)C#C[C@H]3CCCN3)cc2Cl)c1 |r|
Show InChI InChI=1S/C25H20ClFN4OS/c26-21-12-19(7-9-23(21)32-14-16-3-1-4-17(27)11-16)31-25-24-22(29-15-30-25)13-20(33-24)8-6-18-5-2-10-28-18/h1,3-4,7,9,11-13,15,18,28H,2,5,10,14H2,(H,29,30,31)/t18-/m1/s1
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n/an/a 7n/an/an/an/a7.523



GSK



Assay Description
Assays were performed in 96-well microtiter plates in reaction buffer containing biotinylated substrate, ATP/[gamma-33P]ATP, and purified kinase in t...


Proc Natl Acad Sci U S A 105: 2773-8 (2008)


Article DOI: 10.1073/pnas.0708281105
BindingDB Entry DOI: 10.7270/Q27S7M35
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086324
PNG
(CHEMBL3426186)
Show SMILES CC1CCC(CC1)Nc1ncnc2ccc(cc12)-c1cncs1 |(6.41,5.99,;5.34,5.38,;4.01,6.15,;2.68,5.39,;2.67,3.85,;4,3.07,;5.34,3.84,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1S/C18H20N4S/c1-12-2-5-14(6-3-12)22-18-15-8-13(17-9-19-11-23-17)4-7-16(15)20-10-21-18/h4,7-12,14H,2-3,5-6H2,1H3,(H,20,21,22)
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n/an/a 7n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50256020
PNG
(CHEMBL475446 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES CS(=O)(=O)CCNCc1ccc([nH]1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
Show InChI InChI=1S/C27H25ClFN5O3S2/c1-39(35,36)10-9-30-14-20-5-7-22(33-20)25-13-23-26(38-25)27(32-16-31-23)34-19-6-8-24(21(28)12-19)37-15-17-3-2-4-18(29)11-17/h2-8,11-13,16,30,33H,9-10,14-15H2,1H3,(H,31,32,34)
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n/an/a 7n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50366929
PNG
(CHEMBL1794057)
Show SMILES O=C1Nc2ccccc2C1C=Nc1ccc2[nH]c(=O)[nH]c2c1 |w:10.11|
Show InChI InChI=1S/C16H12N4O2/c21-15-11(10-3-1-2-4-12(10)18-15)8-17-9-5-6-13-14(7-9)20-16(22)19-13/h1-8,11H,(H,18,21)(H2,19,20,22)
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n/an/a 7n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of receptor Tyrosine kinase A, TrkA (nerve growth factor receptor)


Bioorg Med Chem Lett 14: 953-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.002
BindingDB Entry DOI: 10.7270/Q23R0TDF
More data for this
Ligand-Target Pair
Lymphocyte differentiation antigen CD38


(Homo sapiens (Human))
BDBM50086433
PNG
(CHEMBL3426034)
Show SMILES COCCO[C@H]1CC[C@@H](CC1)Nc1cc(=O)n(C)c2ccc(cc12)-c1cncs1 |r,wU:5.4,wD:8.11,(9.09,10.61,;8.02,10,;8.02,8.46,;6.68,7.69,;6.68,6.15,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;2.68,5.39,;4.01,6.15,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;1.33,-2.77,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.4,.91,;-6.43,2.07,;-5.65,3.39,;-4.14,3.06,)|
Show InChI InChI=1/C22H27N3O3S/c1-25-20-8-3-15(21-13-23-14-29-21)11-18(20)19(12-22(25)26)24-16-4-6-17(7-5-16)28-10-9-27-2/h3,8,11-14,16-17,24H,4-7,9-10H2,1-2H3/t16-,17-
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n/an/a 7.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CD38 extracellular domain expressed in Pichia pastoris assessed as NAD hydrolysis by colorimetric-based assay


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Mus musculus)
BDBM50086353
PNG
(CHEMBL3426055)
Show SMILES NC(=O)c1ccc(Nc2ncnc3c(cc(cc23)-c2cncs2)C(F)(F)F)cc1
Show InChI InChI=1S/C19H12F3N5OS/c20-19(21,22)14-6-11(15-7-24-9-29-15)5-13-16(14)25-8-26-18(13)27-12-3-1-10(2-4-12)17(23)28/h1-9H,(H2,23,28)(H,25,26,27)
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n/an/a 8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant CD38 extracellular domain expressed in CHO CGE cells assessed as NAD hydrolysis by fluorescence plate reader analysis


J Med Chem 58: 3548-71 (2015)


Article DOI: 10.1021/jm502009h
BindingDB Entry DOI: 10.7270/Q2NV9M00
More data for this
Ligand-Target Pair
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