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Compile Data Set for Download or QSAR

Found 575 hits of ic50 data for polymerid = 50003468   
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
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(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,)|
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n/an/a 1.40n/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


(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=1S/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 3.40n/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


(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=1S/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 3.80n/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


(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=1S/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 3.90n/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


(Homo sapiens (Human))
BDBM50461132
PNG
(CHEMBL4229241)
Show SMILES NC(=O)c1cccc2C(NCc3c(F)cccc3C(F)(F)F)N=C(Nc12)N1Cc2c(N)n[nH]c2C11CC1 |c:23|
Show InChI InChI=1S/C24H22F4N8O/c25-16-6-2-5-15(24(26,27)28)13(16)9-31-21-12-4-1-3-11(20(30)37)17(12)32-22(33-21)36-10-14-18(23(36)7-8-23)34-35-19(14)29/h1-6,21,31H,7-10H2,(H2,30,37)(H,32,33)(H3,29,34,35)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by subs...


Bioorg Med Chem 26: 2107-2150 (2018)


Article DOI: 10.1016/j.bmc.2018.03.021
BindingDB Entry DOI: 10.7270/Q2MW2KS8
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM50600805
PNG
(CHEMBL5178786)
Show SMILES COCCO[C@H]1CC[C@@H](CC1)NC(=O)c1cc(cc2c(c[nH]c12)[N+]([O-])=O)-n1ccnc1 |r,wU:8.11,wD:5.4,(1.21,-9.21,;1.21,-7.68,;-.13,-6.91,;-.13,-5.37,;-1.48,-4.61,;-1.48,-3.07,;-.15,-2.3,;-.15,-.76,;-1.49,.01,;-2.82,-.76,;-2.82,-2.3,;-1.49,1.55,;-.16,2.32,;1.17,1.55,;-.16,3.85,;1.18,4.64,;1.18,6.18,;-.16,6.95,;-1.49,6.18,;-2.97,6.66,;-3.88,5.41,;-2.97,4.16,;-1.49,4.64,;-3.44,8.13,;-4.95,8.45,;-2.35,9.21,;2.51,6.95,;3.91,6.33,;4.95,7.47,;4.18,8.81,;2.67,8.49,)|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00688
BindingDB Entry DOI: 10.7270/Q2GB2848
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM50580354
PNG
(CHEMBL5076763)
Show SMILES COCCO[C@H]1CC[C@@H](CC1)NC(=O)c1cc(nc(n1)-n1ccnc1)-c1cnn(C)c1 |r,wU:8.11,wD:5.4,(24.41,-42.35,;23.08,-41.58,;21.74,-42.35,;20.41,-41.57,;19.07,-42.34,;17.74,-41.57,;17.74,-40.03,;16.41,-39.25,;15.08,-40.03,;15.08,-41.57,;16.41,-42.33,;13.74,-39.26,;12.41,-40.03,;12.42,-41.58,;11.07,-39.27,;9.75,-40.05,;8.42,-39.29,;8.41,-37.74,;9.74,-36.96,;11.08,-37.73,;9.74,-35.42,;8.5,-34.52,;8.97,-33.05,;10.51,-33.05,;10.98,-34.51,;7.08,-40.07,;6.93,-41.6,;5.43,-41.94,;4.64,-40.61,;3.11,-40.46,;5.67,-39.45,)|
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n/an/a 4.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of His-tagged human CD38 using etheno-NAD as substrate preincubated for 30 mins followed by substrate addition and further incubated for 1...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00647
BindingDB Entry DOI: 10.7270/Q2765K6G
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(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=1S/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 4.80n/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


(Homo sapiens (Human))
BDBM50580351
PNG
(CHEMBL5083478)
Show SMILES COCCO[C@H]1CC[C@@H](CC1)NC(=O)c1cc(cc(n1)-n1ccnc1)-c1cnn(C)c1 |r,wU:8.11,wD:5.4,(24.25,-27.1,;22.92,-26.32,;21.58,-27.09,;20.25,-26.32,;18.91,-27.09,;17.59,-26.31,;17.59,-24.77,;16.26,-24,;14.93,-24.77,;14.93,-26.31,;16.26,-27.08,;13.59,-24.01,;12.26,-24.78,;12.26,-26.32,;10.92,-24.02,;9.6,-24.79,;8.27,-24.04,;8.26,-22.49,;9.59,-21.71,;10.92,-22.48,;9.58,-20.17,;8.34,-19.27,;8.81,-17.8,;10.35,-17.8,;10.83,-19.26,;6.93,-24.82,;6.78,-26.35,;5.27,-26.69,;4.49,-25.35,;2.96,-25.2,;5.51,-24.2,)|
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TBA

Assay Description
Inhibition of His-tagged human CD38 using etheno-NAD as substrate preincubated for 30 mins followed by substrate addition and further incubated for 1...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00647
BindingDB Entry DOI: 10.7270/Q2765K6G
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(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=1S/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


(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,)|
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n/an/a 6n/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


(Homo sapiens (Human))
BDBM50580352
PNG
(CHEMBL5091229)
Show SMILES COCCO[C@H]1CC[C@@H](CC1)NC(=O)c1cc(cc(n1)-n1ccnc1)-n1ccnc1 |r,wU:8.11,wD:5.4,(50.94,-27.34,;49.61,-26.56,;48.27,-27.33,;46.94,-26.56,;45.61,-27.33,;44.27,-26.55,;44.27,-25.01,;42.94,-24.24,;41.61,-25.01,;41.61,-26.55,;42.94,-27.32,;40.27,-24.25,;38.94,-25.02,;38.94,-26.56,;37.6,-24.26,;36.29,-25.03,;34.95,-24.28,;34.94,-22.73,;36.27,-21.95,;37.6,-22.72,;36.27,-20.41,;35.01,-19.51,;35.48,-18.04,;37.03,-18.04,;37.5,-19.5,;33.62,-25.06,;33.47,-26.59,;31.96,-26.93,;31.18,-25.6,;32.2,-24.44,)|
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TBA

Assay Description
Inhibition of His-tagged human CD38 using etheno-NAD as substrate preincubated for 30 mins followed by substrate addition and further incubated for 1...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00647
BindingDB Entry DOI: 10.7270/Q2765K6G
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM50580353
PNG
(CHEMBL5076855)
Show SMILES COCCO[C@H]1CC[C@@H](CC1)NC(=O)c1cc(cc(n1)-n1ccnc1)-c1cncs1 |r,wU:8.11,wD:5.4,(79.63,-28.03,;78.29,-27.25,;76.96,-28.02,;75.62,-27.25,;74.29,-28.02,;72.96,-27.24,;72.96,-25.7,;71.63,-24.93,;70.3,-25.7,;70.3,-27.24,;71.63,-28.01,;68.96,-24.94,;67.63,-25.71,;67.63,-27.25,;66.29,-24.95,;64.98,-25.72,;63.64,-24.96,;63.63,-23.42,;64.97,-22.64,;66.29,-23.41,;64.96,-21.1,;63.71,-20.2,;64.18,-18.73,;65.72,-18.73,;66.19,-20.19,;62.31,-25.75,;62.16,-27.28,;60.65,-27.62,;59.87,-26.29,;60.9,-25.13,)|
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TBA

Assay Description
Inhibition of His-tagged human CD38 using etheno-NAD as substrate preincubated for 30 mins followed by substrate addition and further incubated for 1...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00647
BindingDB Entry DOI: 10.7270/Q2765K6G
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(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=1S/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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Article
PubMed
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


(Homo sapiens (Human))
BDBM50461156
PNG
(CHEMBL4225752)
Show SMILES NC(=O)c1cccc2C(NCc3c(F)cccc3C(F)(F)F)N=C(Nc12)N1Cc2c(N)n[nH]c2C11CCC1 |c:23|
Show InChI InChI=1S/C25H24F4N8O/c26-17-7-2-6-16(25(27,28)29)14(17)10-32-22-13-5-1-4-12(21(31)38)18(13)33-23(34-22)37-11-15-19(35-36-20(15)30)24(37)8-3-9-24/h1-2,4-7,22,32H,3,8-11H2,(H2,31,38)(H,33,34)(H3,30,35,36)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by subs...


Bioorg Med Chem 26: 2107-2150 (2018)


Article DOI: 10.1016/j.bmc.2018.03.021
BindingDB Entry DOI: 10.7270/Q2MW2KS8
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587934
PNG
(US11535621, Example 184)
Show SMILES Cc1cc2nc(nc(C(=O)N[C@H]3CC[C@@H](CC3)C(C)(C)O)c2[nH]1)-n1ccnc1 |r,wU:11.10,wD:14.17,(.51,-6.02,;-.26,-4.68,;-1.8,-4.52,;-2.12,-3.02,;-3.45,-2.25,;-3.45,-.71,;-2.12,.06,;-.78,-.71,;.55,.06,;1.89,-.71,;.55,1.6,;1.89,2.37,;1.89,3.91,;3.22,4.68,;4.55,3.91,;4.55,2.37,;3.22,1.6,;5.89,4.68,;5.12,6.02,;6.66,6.02,;7.22,3.91,;-.78,-2.25,;.36,-3.28,;-4.78,.06,;-6.19,-.56,;-7.22,.58,;-6.45,1.92,;-4.94,1.6,)|
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587935
PNG
(US11535621, Example 185)
Show SMILES O=C(N[C@H]1CC[C@H](CC#N)CC1)c1nc(nc2cc[nH]c12)-n1ccnc1 |r,wU:3.2,wD:6.6,(1.22,-.71,;-.11,.06,;-.11,1.6,;1.22,2.37,;1.22,3.91,;2.55,4.68,;3.89,3.91,;5.22,4.68,;5.22,6.22,;5.22,7.76,;3.89,2.37,;2.55,1.6,;-1.45,-.71,;-2.78,.06,;-4.12,-.71,;-4.12,-2.25,;-2.78,-3.02,;-2.46,-4.52,;-.93,-4.68,;-.3,-3.28,;-1.45,-2.25,;-5.45,.06,;-6.86,-.56,;-7.89,.58,;-7.12,1.92,;-5.61,1.6,)|
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587940
PNG
(US11535621, Example 190)
Show SMILES CN(C)CC#Cc1ccc(NC(=O)c2nc(nc3cc[nH]c23)-n2ccnc2)cc1
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587942
PNG
(N-((1S,4r)-4-((S)-1-hydroxyethyl)cyclohexyl)-5-(1H...)
Show SMILES C[C@H](O)[C@H]1CC[C@@H](CC1)NC(=O)c1nc(cc2cn[nH]c12)-n1ccnc1 |r,wU:3.2,wD:6.9,1.1,(5.89,13.2,;5.89,11.66,;7.22,10.89,;4.55,10.89,;4.55,9.35,;3.22,8.58,;1.89,9.35,;1.89,10.89,;3.22,11.66,;.55,8.58,;.55,7.04,;1.89,6.27,;-.78,6.27,;-2.12,7.04,;-3.45,6.27,;-3.45,4.73,;-2.12,3.96,;-1.8,2.46,;-.26,2.29,;.36,3.7,;-.78,4.73,;-4.78,7.04,;-6.19,6.42,;-7.22,7.56,;-6.45,8.89,;-4.94,8.57,)|
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587943
PNG
(N-((1S,4r)-4-((S)-1-hydroxyethyl)cyclohexyl)-5-(1H...)
Show SMILES C[C@@H](O)[C@H]1CC[C@@H](CC1)NC(=O)c1nc(cc2cn[nH]c12)-n1ccnc1 |r,wU:3.2,1.1,wD:6.9,(5.89,13.2,;5.89,11.66,;7.22,10.89,;4.55,10.89,;4.55,9.35,;3.22,8.58,;1.89,9.35,;1.89,10.89,;3.22,11.66,;.55,8.58,;.55,7.04,;1.89,6.27,;-.78,6.27,;-2.12,7.04,;-3.45,6.27,;-3.45,4.73,;-2.12,3.96,;-1.8,2.46,;-.26,2.29,;.36,3.7,;-.78,4.73,;-4.78,7.04,;-6.19,6.42,;-7.22,7.56,;-6.45,8.89,;-4.94,8.57,)|
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587951
PNG
(US11535621, Example 200)
Show SMILES OCC[C@H]1CC[C@@H](CC1)NC(=O)c1nc(nc2cc[nH]c12)-n1ccnc1 |r,wU:6.9,wD:3.2,(7.89,4.68,;6.55,3.91,;5.22,4.68,;3.89,3.91,;2.55,4.68,;1.22,3.91,;1.22,2.37,;2.55,1.6,;3.89,2.37,;-.11,1.6,;-.11,.06,;1.22,-.71,;-1.45,-.71,;-2.78,.06,;-4.12,-.71,;-4.12,-2.25,;-2.78,-3.02,;-2.46,-4.52,;-.93,-4.68,;-.3,-3.28,;-1.45,-2.25,;-5.45,.06,;-6.86,-.56,;-7.89,.58,;-7.12,1.92,;-5.61,1.6,)|
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587956
PNG
(US11535621, Example 205)
Show SMILES O=C(Nc1ccc(cc1)C#N)c1nc(cc2cn[nH]c12)-n1ccnc1
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587961
PNG
(US11535621, Example 210)
Show SMILES CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c1nc(nc2ccsc12)-n1ccnc1 |r,wU:7.10,wD:4.3,(5.89,5.45,;5.89,3.91,;7.22,4.68,;7.22,3.14,;4.55,3.14,;3.22,3.91,;1.89,3.14,;1.89,1.6,;3.22,.83,;4.55,1.6,;.55,.83,;.55,-.71,;1.89,-1.48,;-.78,-1.48,;-2.12,-.71,;-3.45,-1.48,;-3.45,-3.02,;-2.12,-3.79,;-1.8,-5.29,;-.26,-5.45,;.36,-4.05,;-.78,-3.02,;-4.78,-.71,;-6.19,-1.33,;-7.22,-.19,;-6.45,1.15,;-4.94,.83,)|
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587962
PNG
(US11535621, Example 211)
Show SMILES O=C(Nc1ccc2CNCc2c1)c1nc(nc2cc[nH]c12)-n1ccnc1
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Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587963
PNG
(US11535621, Example 212)
Show SMILES O=C(N[C@H]1CC[C@@H](CC1)Oc1ccc(cc1)C#N)c1nc(nc2cc[nH]c12)-n1ccnc1 |r,wU:3.2,wD:6.9,(-.78,-.71,;-2.12,.06,;-2.12,1.6,;-.78,2.37,;-.78,3.91,;.55,4.68,;1.89,3.91,;1.89,2.37,;.55,1.6,;3.22,4.68,;4.55,3.91,;4.55,2.37,;5.89,1.6,;7.27,2.35,;7.22,3.91,;5.89,4.68,;8.6,1.58,;9.94,.81,;-3.45,-.71,;-4.78,.06,;-6.12,-.71,;-6.12,-2.25,;-4.78,-3.02,;-4.46,-4.52,;-2.93,-4.68,;-2.3,-3.28,;-3.45,-2.25,;-7.45,.06,;-8.86,-.56,;-9.89,.58,;-9.12,1.92,;-7.61,1.6,)|
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587965
PNG
(US11535621, Example 214)
Show SMILES O=C(N[C@H]1CC[C@@H](CC1)OCC#N)c1nc(nc2cn[nH]c12)-n1ccnc1 |r,wU:3.2,wD:6.9,(.55,-1.09,;-.78,-.32,;-.78,1.22,;.55,1.99,;.55,3.53,;1.89,4.3,;3.22,3.53,;3.22,1.99,;1.89,1.22,;4.55,4.3,;5.89,3.53,;7.22,4.3,;8.55,5.07,;-2.12,-1.09,;-3.45,-.32,;-4.78,-1.09,;-4.78,-2.63,;-3.45,-3.4,;-3.13,-4.91,;-1.6,-5.07,;-.97,-3.66,;-2.12,-2.63,;-6.12,-.32,;-6.28,1.21,;-7.78,1.53,;-8.55,.2,;-7.52,-.95,)|
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587966
PNG
(US11535621, Example 215)
Show SMILES O=C(N[C@H]1CC[C@@H](CC1)OCC#N)c1nc(cc2cn[nH]c12)-n1ccnc1 |r,wU:3.2,wD:6.9,(.55,-1.09,;-.78,-.32,;-.78,1.22,;.55,1.99,;.55,3.53,;1.89,4.3,;3.22,3.53,;3.22,1.99,;1.89,1.22,;4.55,4.3,;5.89,3.53,;7.22,4.3,;8.55,5.07,;-2.12,-1.09,;-3.45,-.32,;-4.78,-1.09,;-4.78,-2.63,;-3.45,-3.4,;-3.13,-4.91,;-1.6,-5.07,;-.97,-3.66,;-2.12,-2.63,;-6.12,-.32,;-7.52,-.95,;-8.55,.2,;-7.78,1.53,;-6.28,1.21,)|
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587968
PNG
(US11535621, Example 217)
Show SMILES CNC(=O)[C@H]1CC[C@@H](CC1)NC(=O)c1nc(cc2cn[nH]c12)-n1ccnc1 |r,wU:7.10,wD:4.3,(7.89,3.91,;6.55,3.14,;5.22,3.91,;5.22,5.45,;3.89,3.14,;2.55,3.91,;1.22,3.14,;1.22,1.6,;2.55,.83,;3.89,1.6,;-.11,.83,;-.11,-.71,;1.22,-1.48,;-1.45,-1.48,;-2.78,-.71,;-4.12,-1.48,;-4.12,-3.02,;-2.78,-3.79,;-2.46,-5.29,;-.93,-5.45,;-.3,-4.05,;-1.45,-3.02,;-5.45,-.71,;-6.86,-1.33,;-7.89,-.19,;-7.12,1.15,;-5.61,.83,)|
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587970
PNG
(US11535621, Example 219)
Show SMILES O=C(N[C@H]1CC[C@H](CC#N)CC1)c1nc(cc2cn[nH]c12)-n1ccnc1 |r,wU:3.2,wD:6.6,(1.22,-.71,;-.11,.06,;-.11,1.6,;1.22,2.37,;1.22,3.91,;2.55,4.68,;3.89,3.91,;5.22,4.68,;5.22,6.22,;5.22,7.76,;3.89,2.37,;2.55,1.6,;-1.45,-.71,;-2.78,.06,;-4.12,-.71,;-4.12,-2.25,;-2.78,-3.02,;-2.46,-4.52,;-.93,-4.68,;-.3,-3.28,;-1.45,-2.25,;-5.45,.06,;-6.86,-.56,;-7.89,.58,;-7.12,1.92,;-5.61,1.6,)|
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587975
PNG
(US11535621, Example 224)
Show SMILES O=C(Nc1ccc(nc1)N1CCNCC1)c1nc(cc2cn[nH]c12)-n1ccnc1
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n/an/a<10n/an/an/an/an/an/a


TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587976
PNG
(US11535621, Example 225)
Show SMILES OC[C@H]1CC[C@@H](CC1)NC(=O)c1nc(cc2cn[nH]c12)-n1ccnc1 |r,wU:5.8,wD:2.1,(7.22,3.91,;5.89,4.68,;4.55,3.91,;3.22,4.68,;1.89,3.91,;1.89,2.37,;3.22,1.6,;4.55,2.37,;.55,1.6,;.55,.06,;1.89,-.71,;-.78,-.71,;-2.12,.06,;-3.45,-.71,;-3.45,-2.25,;-2.12,-3.02,;-1.8,-4.52,;-.26,-4.68,;.36,-3.28,;-.78,-2.25,;-4.78,.06,;-6.19,-.56,;-7.22,.58,;-6.45,1.92,;-4.94,1.6,)|
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587979
PNG
(US11535621, Example 228)
Show SMILES OC1(CC1)[C@H]1CC[C@@H](CC1)NC(=O)c1nc(cc2cn[nH]c12)-n1ccnc1 |r,wU:7.11,wD:4.4,(7.89,2.09,;6.55,2.86,;7.32,4.2,;5.78,4.2,;5.22,2.09,;3.89,2.86,;2.55,2.09,;2.55,.55,;3.89,-.22,;5.22,.55,;1.22,-.22,;-.11,.55,;-.11,2.09,;-1.45,-.22,;-2.78,.55,;-4.12,-.22,;-4.12,-1.76,;-2.78,-2.53,;-2.46,-4.03,;-.93,-4.2,;-.3,-2.79,;-1.45,-1.76,;-5.45,.55,;-6.86,-.07,;-7.89,1.07,;-7.12,2.4,;-5.61,2.08,)|
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n/an/a<10n/an/an/an/an/an/a


TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587980
PNG
(US11535621, Example 229)
Show SMILES FC(F)(F)c1ccc(NC(=O)c2nc(cc3cn[nH]c23)-n2ccnc2)cn1
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587982
PNG
(US11535621, Example 231)
Show SMILES FC(F)(F)COc1ccc(NC(=O)c2nc(cc3cn[nH]c23)-n2ccnc2)cn1
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587987
PNG
(US11535621, Example 236)
Show SMILES O=C(Nc1ccc2CNCc2c1)c1nc(cc2cn[nH]c12)-n1ccnc1
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587988
PNG
(US11535621, Example 237)
Show SMILES CC(=O)N1Cc2ccc(NC(=O)c3nc(cc4cn[nH]c34)-n3ccnc3)cc2C1
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587989
PNG
(US11535621, Example 238)
Show SMILES OC1(CC1)[C@H]1CC[C@@H](CC1)NC(=O)c1nc(nc2cn[nH]c12)-n1ccnc1 |r,wU:7.11,wD:4.4,(7.22,3.25,;5.89,4.02,;6.66,5.35,;5.12,5.35,;4.55,3.25,;3.22,4.02,;1.89,3.25,;1.89,1.71,;3.22,.94,;4.55,1.71,;.55,.94,;.55,-.6,;1.89,-1.37,;-.78,-1.37,;-2.12,-.6,;-3.45,-1.37,;-3.45,-2.91,;-2.12,-3.68,;-1.8,-5.19,;-.26,-5.35,;.36,-3.94,;-.78,-2.91,;-4.78,-.6,;-6.19,-1.23,;-7.22,-.09,;-6.45,1.25,;-4.94,.93,)|
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n/an/a<10n/an/an/an/an/an/a


TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587990
PNG
(US11535621, Example 239 | US11535621, Example 247)
Show SMILES C[C@]1(CC[C@@H](CC1)NC(=O)c1nc(cc2cn[nH]c12)-n1ccnc1)NCC(F)(F)F |r,wU:4.7,1.27,wD:1.0,(3.22,4.79,;3.22,3.25,;1.89,4.02,;.55,3.25,;.55,1.71,;1.89,.94,;3.22,1.71,;-.78,.94,;-.78,-.6,;.55,-1.37,;-2.12,-1.37,;-3.45,-.6,;-4.78,-1.37,;-4.78,-2.91,;-3.45,-3.68,;-3.13,-5.19,;-1.6,-5.35,;-.97,-3.94,;-2.12,-2.91,;-6.12,-.6,;-6.28,.93,;-7.78,1.25,;-8.55,-.09,;-7.52,-1.23,;4.55,4.02,;5.89,3.25,;7.22,4.02,;8.55,4.79,;7.99,2.68,;6.45,5.35,)|
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587990
PNG
(US11535621, Example 239 | US11535621, Example 247)
Show SMILES C[C@]1(CC[C@@H](CC1)NC(=O)c1nc(cc2cn[nH]c12)-n1ccnc1)NCC(F)(F)F |r,wU:4.7,1.27,wD:1.0,(3.22,4.79,;3.22,3.25,;1.89,4.02,;.55,3.25,;.55,1.71,;1.89,.94,;3.22,1.71,;-.78,.94,;-.78,-.6,;.55,-1.37,;-2.12,-1.37,;-3.45,-.6,;-4.78,-1.37,;-4.78,-2.91,;-3.45,-3.68,;-3.13,-5.19,;-1.6,-5.35,;-.97,-3.94,;-2.12,-2.91,;-6.12,-.6,;-6.28,.93,;-7.78,1.25,;-8.55,-.09,;-7.52,-1.23,;4.55,4.02,;5.89,3.25,;7.22,4.02,;8.55,4.79,;7.99,2.68,;6.45,5.35,)|
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n/an/a<10n/an/an/an/an/an/a


TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM588000
PNG
(US11535621, Example 249)
Show SMILES FC(F)(F)CCO[C@H]1CC[C@@H](CC1)NC(=O)c1nc(cc2cn[nH]c12)-n1ccnc1 |r,wU:10.13,wD:7.6,(7.89,.55,;6.55,1.32,;5.78,-.01,;7.32,2.66,;5.22,2.09,;5.22,3.63,;3.89,4.4,;2.55,3.63,;1.22,4.4,;-.11,3.63,;-.11,2.09,;1.22,1.32,;2.55,2.09,;-1.45,1.32,;-1.45,-.22,;-.11,-.99,;-2.78,-.99,;-4.12,-.22,;-5.45,-.99,;-5.45,-2.53,;-4.12,-3.3,;-3.8,-4.8,;-2.26,-4.97,;-1.64,-3.56,;-2.78,-2.53,;-6.78,-.22,;-8.19,-.84,;-9.22,.3,;-8.45,1.63,;-6.94,1.31,)|
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n/an/a<10n/an/an/an/an/an/a


TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM588011
PNG
(US11535621, Example 260)
Show SMILES CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c1nc(cc2ccsc12)-n1ccnc1 |r,wU:7.10,wD:4.3,(5.97,5.49,;5.94,3.98,;7.29,4.73,;7.24,3.09,;4.56,3.15,;3.21,3.9,;1.91,3.15,;1.89,1.61,;3.24,.83,;4.56,1.61,;.53,.78,;.51,-.7,;1.86,-1.56,;-.79,-1.48,;-2.15,-.75,;-3.47,-1.48,;-3.5,-3.04,;-2.15,-3.8,;-1.83,-5.3,;-.27,-5.49,;.35,-4.13,;-.85,-3.04,;-4.85,-.75,;-6.25,-1.33,;-7.29,-.21,;-6.51,1.09,;-5.01,.81,)|
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM588012
PNG
(US11535621, Example 261)
Show SMILES FC(F)CN[C@H]1CC[C@@H](CC1)NC(=O)c1nc(cc2ccsc12)-n1ccnc1 |r,wU:8.11,wD:5.4,(7.26,5.5,;7.24,4,;8.61,3.16,;5.93,3.21,;4.58,3.94,;3.23,3.19,;1.9,3.97,;.57,3.21,;.52,1.65,;1.9,.87,;3.23,1.65,;-.81,.82,;-.83,-.66,;.52,-1.52,;-2.13,-1.47,;-3.49,-.74,;-4.82,-1.47,;-4.82,-3.03,;-3.49,-3.81,;-3.15,-5.32,;-1.61,-5.5,;-.99,-4.15,;-2.19,-3.03,;-6.17,-.74,;-7.55,-1.31,;-8.61,-.17,;-7.86,1.13,;-6.32,.85,)|
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n/an/a<10n/an/an/an/an/an/a


TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM588014
PNG
(US11535621, Example 263)
Show SMILES OC1(CC1)[C@H]1CC[C@@H](CC1)NC(=O)c1nc(cc2ccsc12)-n1ccnc1 |r,wU:7.11,wD:4.4,(7.29,3.22,;5.97,4.1,;6.69,5.4,;5.19,5.37,;4.6,3.28,;3.25,4.03,;1.93,3.28,;1.9,1.75,;3.28,.97,;4.6,1.72,;.56,.92,;.51,-.58,;1.9,-1.44,;-.79,-1.39,;-2.14,-.66,;-3.48,-1.39,;-3.48,-2.94,;-2.14,-3.74,;-1.83,-5.22,;-.27,-5.4,;.35,-4.03,;-.82,-2.94,;-4.83,-.66,;-6.25,-1.23,;-7.29,-.09,;-6.51,1.23,;-4.99,.95,)|
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM588015
PNG
(N-((1R,4r)-4-((R)-1-hydroxyethyl)cyclohexyl)-5-(1H...)
Show SMILES C[C@@H](O)[C@H]1CC[C@@H](CC1)NC(=O)c1nc(cc2ccsc12)-n1ccnc1 |r,wU:6.9,1.1,wD:3.3,(5.95,13.15,;5.95,11.61,;7.26,10.73,;4.58,10.78,;3.24,11.53,;1.92,10.78,;1.9,9.26,;3.26,8.49,;4.58,9.23,;.55,8.43,;.5,6.94,;1.9,6.09,;-.79,6.14,;-2.13,6.86,;-3.47,6.14,;-3.47,4.59,;-2.13,3.79,;-1.82,2.32,;-.27,2.14,;.35,3.51,;-.81,4.59,;-4.81,6.86,;-6.23,6.29,;-7.26,7.43,;-6.49,8.74,;-4.97,8.46,)|
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM588019
PNG
(N-((1R,4r)-4-((R)-1-hydroxyethyl)cyclohexyl)-2-(1H...)
Show SMILES C[C@@H](O)[C@H]1C[C@@H](C1)NC(=O)c1nc(nc2ccsc12)-n1ccnc1 |r,wU:1.1,5.7,wD:3.3,(5.57,11.6,;5.54,10.06,;6.9,9.2,;4.16,9.23,;2.67,9.62,;2.28,8.16,;3.77,7.74,;.93,7.32,;.88,5.81,;2.26,4.95,;-.4,5.03,;-1.76,5.76,;-3.09,5.03,;-3.12,3.41,;-1.73,2.65,;-1.45,1.16,;.09,.93,;.74,2.37,;-.46,3.46,;-4.45,5.76,;-5.86,5.18,;-6.9,6.31,;-6.14,7.63,;-4.61,7.35,)|
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(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=1S/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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Article
PubMed
n/an/a 10n/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


(Homo sapiens (Human))
BDBM587766
PNG
(US11535621, Example 27)
Show SMILES O=C(NC1CCCOC1)c1nc(nc2cc[nH]c12)-n1ccnc1
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TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587768
PNG
((S)-2-(1H-Imidazol-1-yl)-N-(tetrahydro-2H-pyran-3-...)
Show SMILES O=C(N[C@@H]1CCCOC1)c1nc(nc2cc[nH]c12)-n1ccnc1 |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
UniChem
US Patent
n/an/a<10n/an/an/an/an/an/a


TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587779
PNG
(2-(1H-Imidazol-1-yl)-N-((1s,4s)-4-(trifluoromethyl...)
Show SMILES FC(F)(F)[C@H]1CC[C@@H](CC1)NC(=O)c1nc(nc2cc[nH]c12)-n1ccnc1 |r,wU:4.3,wD:7.10,(7.25,11.31,;5.92,10.54,;6.69,9.21,;5.15,11.87,;4.59,9.77,;4.54,8.2,;3.2,7.43,;1.87,8.2,;1.87,9.74,;3.2,10.51,;.54,7.43,;.54,5.89,;1.87,5.12,;-.8,5.12,;-2.13,5.89,;-3.46,5.12,;-3.46,3.58,;-2.13,2.81,;-1.81,1.31,;-.28,1.15,;.35,2.55,;-.8,3.58,;-4.8,5.89,;-6.24,5.34,;-7.2,6.54,;-6.37,7.83,;-4.88,7.43,)|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
UniChem
US Patent
n/an/a<10n/an/an/an/an/an/a


TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))
BDBM587780
PNG
(2-(1H-Imidazol-1-yl)-N-((1s,4s)-4-(trifluoromethyl...)
Show SMILES FC(F)(F)[C@@H]1CC[C@@H](CC1)NC(=O)c1nc(nc2cc[nH]c12)-n1ccnc1 |r,wU:7.10,4.3,(7.25,11.31,;5.92,10.54,;6.69,9.21,;5.15,11.87,;4.59,9.77,;3.2,10.51,;1.87,9.74,;1.87,8.2,;3.2,7.43,;4.54,8.2,;.54,7.43,;.54,5.89,;1.87,5.12,;-.8,5.12,;-2.13,5.89,;-3.46,5.12,;-3.46,3.58,;-2.13,2.81,;-1.81,1.31,;-.28,1.15,;.35,2.55,;-.8,3.58,;-4.8,5.89,;-6.24,5.34,;-7.2,6.54,;-6.37,7.83,;-4.88,7.43,)|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
UniChem
US Patent
n/an/a<10n/an/an/an/an/an/a


TBA

Assay Description
The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose resp...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89H88
More data for this
Ligand-Target Pair
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