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Compile Data Set for Download or QSAR

Found 135 hits with Last Name = 'maag' and Initial = 'd'   
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
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223987
PNG
(A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r,w:24.26|
Show InChI InChI=1/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/s2
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0.400 -53.6n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223987
PNG
(A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r,w:24.26|
Show InChI InChI=1/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/s2
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0.5 -53.1n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223986
PNG
((3R,4S)-1-[(1S)-7-fluoroindan-1-yl]-N,N-dimethyl-4...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1cn(C)c2ccccc12)[C@H]1CCc2cccc(F)c12 |r|
Show InChI InChI=1/C24H28FN3/c1-26(2)23-15-28(22-12-11-16-7-6-9-20(25)24(16)22)14-19(23)18-13-27(3)21-10-5-4-8-17(18)21/h4-10,13,19,22-23H,11-12,14-15H2,1-3H3/t19-,22+,23+/s2
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1 -51.4n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM217112
PNG
(US9302989, 407)
Show SMILES O=C(Nc1ccc(cc1)C1CCN(CC1)C(=O)c1ccccc1)N1Cc2ccccc2C1
Show InChI InChI=1S/C27H27N3O2/c31-26(22-6-2-1-3-7-22)29-16-14-21(15-17-29)20-10-12-25(13-11-20)28-27(32)30-18-23-8-4-5-9-24(23)19-30/h1-13,21H,14-19H2,(H,28,32)
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1n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WEE1


(Homo sapiens (Human))
BDBM50043654
PNG
(CHEMBL3355539)
Show SMILES CN1Cc2cc(Nc3ncc4c(n3)n3ccnc3n(-c3c(F)cccc3Cl)c4=O)ccc2C(C)(C)C1 |(16.1,-31.75,;14.78,-30.97,;14.79,-29.43,;13.45,-28.67,;13.45,-27.13,;12.12,-26.36,;12.13,-24.82,;10.79,-24.05,;10.79,-22.5,;9.46,-21.73,;8.13,-22.5,;8.12,-24.04,;9.45,-24.81,;6.79,-24.8,;6.47,-26.3,;4.95,-26.45,;4.34,-25.05,;5.47,-24.04,;5.47,-22.49,;4.14,-21.72,;2.8,-22.49,;2.8,-24.03,;1.47,-21.72,;1.47,-20.17,;2.8,-19.41,;4.14,-20.17,;5.46,-19.4,;6.79,-21.72,;6.8,-20.18,;10.78,-27.13,;10.78,-28.67,;12.12,-29.43,;12.11,-30.96,;11.01,-32.05,;10.62,-30.55,;13.44,-31.74,)|
Show InChI InChI=1S/C26H23ClFN7O/c1-26(2)14-33(3)13-15-11-16(7-8-18(15)26)31-24-30-12-17-22(32-24)34-10-9-29-25(34)35(23(17)36)21-19(27)5-4-6-20(21)28/h4-12H,13-14H2,1-3H3,(H,30,31,32)
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<1n/an/an/an/an/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human Wee1


ACS Med Chem Lett 6: 58-62 (2015)


Article DOI: 10.1021/ml5002745
BindingDB Entry DOI: 10.7270/Q2NZ8972
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WEE1


(Homo sapiens (Human))
BDBM50043653
PNG
(CHEMBL3355538)
Show SMILES CN1Cc2cc(Nc3ncc4c(n3)n3ccnc3n(-c3c(Cl)cccc3Cl)c4=O)ccc2C(C)(C)C1 |(70,-15.67,;68.68,-14.89,;68.68,-13.34,;67.35,-12.58,;67.35,-11.04,;66.02,-10.28,;66.02,-8.73,;64.69,-7.97,;64.69,-6.42,;63.36,-5.65,;62.03,-6.41,;62.02,-7.95,;63.35,-8.73,;60.69,-8.72,;60.37,-10.21,;58.85,-10.36,;58.23,-8.96,;59.37,-7.95,;59.37,-6.4,;58.04,-5.63,;58.03,-4.08,;59.36,-3.31,;56.69,-3.32,;55.36,-4.09,;55.36,-5.63,;56.7,-6.41,;56.7,-7.95,;60.69,-5.63,;60.69,-4.09,;64.68,-11.04,;64.67,-12.58,;66.01,-13.34,;66,-14.87,;64.9,-15.96,;64.51,-14.47,;67.34,-15.66,)|
Show InChI InChI=1S/C26H23Cl2N7O/c1-26(2)14-33(3)13-15-11-16(7-8-18(15)26)31-24-30-12-17-22(32-24)34-10-9-29-25(34)35(23(17)36)21-19(27)5-4-6-20(21)28/h4-12H,13-14H2,1-3H3,(H,30,31,32)
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<1n/an/an/an/an/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human Wee1


ACS Med Chem Lett 6: 58-62 (2015)


Article DOI: 10.1021/ml5002745
BindingDB Entry DOI: 10.7270/Q2NZ8972
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WEE1


(Homo sapiens (Human))
BDBM50043652
PNG
(CHEMBL3355537)
Show SMILES CN1Cc2cc(Nc3ncc4c(n3)n3ccnc3n(-c3c(F)cccc3Cl)c4=O)ccc2C2(CC2)C1 |(56.61,-16.41,;55.29,-15.63,;55.3,-14.08,;53.96,-13.32,;53.96,-11.78,;52.63,-11.01,;52.63,-9.47,;51.3,-8.71,;51.3,-7.16,;49.97,-6.39,;48.64,-7.15,;48.63,-8.69,;49.96,-9.47,;47.3,-9.46,;46.98,-10.95,;45.46,-11.1,;44.85,-9.71,;45.98,-8.69,;45.98,-7.14,;44.65,-6.37,;43.31,-7.15,;43.31,-8.69,;41.98,-6.37,;41.98,-4.83,;43.31,-4.06,;44.65,-4.82,;45.97,-4.05,;47.3,-6.37,;47.31,-4.83,;51.29,-11.78,;51.29,-13.32,;52.62,-14.08,;52.62,-15.61,;51.52,-16.7,;51.12,-15.21,;53.95,-16.4,)|
Show InChI InChI=1S/C26H21ClFN7O/c1-33-13-15-11-16(5-6-18(15)26(14-33)7-8-26)31-24-30-12-17-22(32-24)34-10-9-29-25(34)35(23(17)36)21-19(27)3-2-4-20(21)28/h2-6,9-12H,7-8,13-14H2,1H3,(H,30,31,32)
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<1n/an/an/an/an/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human Wee1


ACS Med Chem Lett 6: 58-62 (2015)


Article DOI: 10.1021/ml5002745
BindingDB Entry DOI: 10.7270/Q2NZ8972
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WEE1


(Homo sapiens (Human))
BDBM50043651
PNG
(CHEMBL3355536)
Show SMILES CN1Cc2cc(Nc3ncc4c(n3)n3ccnc3n(-c3c(Cl)cccc3Cl)c4=O)ccc2C2(CC2)C1 |(43.1,-16.05,;41.77,-15.27,;41.78,-13.73,;40.45,-12.96,;40.45,-11.43,;39.12,-10.66,;39.12,-9.12,;37.79,-8.35,;37.79,-6.8,;36.46,-6.03,;35.13,-6.8,;35.12,-8.34,;36.45,-9.11,;33.79,-9.1,;33.47,-10.59,;31.95,-10.74,;31.34,-9.35,;32.47,-8.34,;32.47,-6.79,;31.14,-6.02,;31.13,-4.47,;32.46,-3.69,;29.8,-3.71,;28.47,-4.47,;28.46,-6.02,;29.8,-6.79,;29.8,-8.33,;33.79,-6.02,;33.79,-4.48,;37.78,-11.42,;37.77,-12.96,;39.11,-13.73,;39.1,-15.25,;38,-16.34,;37.61,-14.85,;40.44,-16.04,)|
Show InChI InChI=1S/C26H21Cl2N7O/c1-33-13-15-11-16(5-6-18(15)26(14-33)7-8-26)31-24-30-12-17-22(32-24)34-10-9-29-25(34)35(23(17)36)21-19(27)3-2-4-20(21)28/h2-6,9-12H,7-8,13-14H2,1H3,(H,30,31,32)
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<1n/an/an/an/an/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human Wee1


ACS Med Chem Lett 6: 58-62 (2015)


Article DOI: 10.1021/ml5002745
BindingDB Entry DOI: 10.7270/Q2NZ8972
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WEE1


(Homo sapiens (Human))
BDBM50043649
PNG
(CHEMBL3355534)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n2ccnc2n(-c2c(Cl)cccc2Cl)c3=O)cc1 |(12.64,-19.06,;12.65,-17.52,;11.32,-16.75,;11.33,-15.22,;12.66,-14.45,;14,-15.22,;13.99,-16.76,;12.66,-12.91,;11.33,-12.14,;11.34,-10.6,;12.67,-9.84,;12.68,-8.3,;11.35,-7.53,;11.35,-5.98,;10.02,-5.21,;8.69,-5.98,;8.68,-7.52,;10.01,-8.29,;7.35,-8.28,;7.02,-9.77,;5.51,-9.92,;4.89,-8.53,;6.04,-7.51,;6.03,-5.97,;4.7,-5.2,;4.69,-3.65,;6.02,-2.87,;3.35,-2.89,;2.02,-3.65,;2.02,-5.2,;3.36,-5.97,;3.36,-7.51,;7.36,-5.2,;7.36,-3.66,;14,-10.61,;14.01,-12.14,)|
Show InChI InChI=1S/C25H22Cl2N8O/c1-32-11-13-33(14-12-32)17-7-5-16(6-8-17)30-24-29-15-18-22(31-24)34-10-9-28-25(34)35(23(18)36)21-19(26)3-2-4-20(21)27/h2-10,15H,11-14H2,1H3,(H,29,30,31)
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<1n/an/an/an/an/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human Wee1


ACS Med Chem Lett 6: 58-62 (2015)


Article DOI: 10.1021/ml5002745
BindingDB Entry DOI: 10.7270/Q2NZ8972
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WEE1


(Homo sapiens (Human))
BDBM50043648
PNG
(CHEMBL3355533)
Show SMILES CN1Cc2cc(Nc3ncc4c(n3)n3ccnc3n(-c3ccccc3Cl)c4=O)ccc2C(C)(C)C1 |(14.17,-58.52,;12.84,-57.74,;12.85,-56.2,;11.52,-55.43,;11.52,-53.9,;10.19,-53.13,;10.19,-51.59,;8.86,-50.82,;8.86,-49.27,;7.53,-48.5,;6.2,-49.27,;6.19,-50.81,;7.52,-51.58,;4.86,-51.57,;4.54,-53.07,;3.02,-53.22,;2.41,-51.82,;3.55,-50.8,;3.54,-49.26,;2.21,-48.49,;.87,-49.26,;-.47,-48.49,;-.47,-46.95,;.87,-46.18,;2.2,-46.94,;3.53,-46.16,;4.87,-48.49,;4.87,-46.95,;8.85,-53.89,;8.85,-55.43,;10.18,-56.2,;10.17,-57.73,;9.08,-58.81,;8.68,-57.32,;11.51,-58.51,)|
Show InChI InChI=1S/C26H24ClN7O/c1-26(2)15-32(3)14-16-12-17(8-9-19(16)26)30-24-29-13-18-22(31-24)33-11-10-28-25(33)34(23(18)35)21-7-5-4-6-20(21)27/h4-13H,14-15H2,1-3H3,(H,29,30,31)
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<1n/an/an/an/an/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human Wee1


ACS Med Chem Lett 6: 58-62 (2015)


Article DOI: 10.1021/ml5002745
BindingDB Entry DOI: 10.7270/Q2NZ8972
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WEE1


(Homo sapiens (Human))
BDBM50043646
PNG
(CHEMBL3355531)
Show SMILES CN1Cc2cc(Nc3ncc4c(n3)n3ccnc3n(-c3ccccc3Cl)c4=O)ccc2C2(CC2)C1 |(56.69,-46.11,;55.36,-45.33,;55.36,-43.79,;54.03,-43.02,;54.03,-41.48,;52.7,-40.72,;52.71,-39.18,;51.37,-38.41,;51.38,-36.86,;50.05,-36.09,;48.72,-36.85,;48.71,-38.4,;50.04,-39.17,;47.38,-39.16,;47.05,-40.65,;45.53,-40.81,;44.92,-39.41,;46.06,-38.39,;46.06,-36.84,;44.72,-36.08,;43.38,-36.85,;42.05,-36.08,;42.05,-34.53,;43.38,-33.76,;44.72,-34.53,;46.05,-33.75,;47.38,-36.08,;47.38,-34.54,;51.36,-41.48,;51.36,-43.02,;52.7,-43.79,;52.69,-45.31,;51.59,-46.4,;51.2,-44.91,;54.02,-46.1,)|
Show InChI InChI=1S/C26H22ClN7O/c1-32-14-16-12-17(6-7-19(16)26(15-32)8-9-26)30-24-29-13-18-22(31-24)33-11-10-28-25(33)34(23(18)35)21-5-3-2-4-20(21)27/h2-7,10-13H,8-9,14-15H2,1H3,(H,29,30,31)
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1.20n/an/an/an/an/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human Wee1


ACS Med Chem Lett 6: 58-62 (2015)


Article DOI: 10.1021/ml5002745
BindingDB Entry DOI: 10.7270/Q2NZ8972
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50254198
PNG
(CHEMBL4060799)
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1.5n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WEE1


(Homo sapiens (Human))
BDBM50043643
PNG
(CHEMBL3355528)
Show SMILES CN1CCc2ccc(Nc3ncc4c(n3)n3ccnc3n(-c3ccccc3Cl)c4=O)cc2C1 |(14.28,-46.36,;12.95,-45.58,;11.61,-46.35,;10.29,-45.57,;10.29,-44.04,;8.96,-43.27,;8.96,-41.73,;10.3,-40.97,;10.3,-39.43,;8.97,-38.65,;8.97,-37.11,;7.64,-36.34,;6.31,-37.1,;6.3,-38.64,;7.63,-39.42,;4.97,-39.41,;4.65,-40.9,;3.13,-41.05,;2.52,-39.66,;3.66,-38.64,;3.65,-37.09,;2.32,-36.33,;.98,-37.1,;-.36,-36.33,;-.36,-34.78,;.98,-34.01,;2.31,-34.78,;3.64,-34,;4.98,-36.33,;4.98,-34.79,;11.63,-41.73,;11.63,-43.27,;12.96,-44.04,)|
Show InChI InChI=1S/C24H20ClN7O/c1-30-10-8-15-6-7-17(12-16(15)14-30)28-23-27-13-18-21(29-23)31-11-9-26-24(31)32(22(18)33)20-5-3-2-4-19(20)25/h2-7,9,11-13H,8,10,14H2,1H3,(H,27,28,29)
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1.60n/an/an/an/an/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human Wee1


ACS Med Chem Lett 6: 58-62 (2015)


Article DOI: 10.1021/ml5002745
BindingDB Entry DOI: 10.7270/Q2NZ8972
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM217057
PNG
(US9302989, 349)
Show SMILES O=C(NCCCCC1CCN(CC1)C(=O)c1ccccc1)N1Cc2ccccc2C1
Show InChI InChI=1S/C25H31N3O2/c29-24(21-9-2-1-3-10-21)27-16-13-20(14-17-27)8-6-7-15-26-25(30)28-18-22-11-4-5-12-23(22)19-28/h1-5,9-12,20H,6-8,13-19H2,(H,26,30)
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1.60n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50254199
PNG
(CHEMBL4083505)
PDB
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1.70n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50254216
PNG
(CHEMBL4096471)
PDB
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1.90n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WEE1


(Homo sapiens (Human))
BDBM50043650
PNG
(CHEMBL3355535)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n2ccnc2n(-c2c(F)cccc2Cl)c3=O)cc1 |(26.63,-18.59,;26.64,-17.05,;25.31,-16.27,;25.31,-14.74,;26.65,-13.97,;27.99,-14.74,;27.98,-16.28,;26.65,-12.43,;25.32,-11.66,;25.32,-10.13,;26.66,-9.36,;26.66,-7.82,;25.33,-7.05,;25.33,-5.5,;24,-4.73,;22.67,-5.5,;22.66,-7.04,;23.99,-7.81,;21.34,-7.8,;21.01,-9.29,;19.49,-9.44,;18.88,-8.05,;20.02,-7.04,;20.02,-5.49,;18.68,-4.72,;17.34,-5.49,;17.34,-7.03,;16.01,-4.72,;16.01,-3.17,;17.34,-2.41,;18.68,-3.17,;20.01,-2.4,;21.34,-4.72,;21.34,-3.18,;27.99,-10.13,;27.99,-11.66,)|
Show InChI InChI=1S/C25H22ClFN8O/c1-32-11-13-33(14-12-32)17-7-5-16(6-8-17)30-24-29-15-18-22(31-24)34-10-9-28-25(34)35(23(18)36)21-19(26)3-2-4-20(21)27/h2-10,15H,11-14H2,1H3,(H,29,30,31)
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2n/an/an/an/an/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human Wee1


ACS Med Chem Lett 6: 58-62 (2015)


Article DOI: 10.1021/ml5002745
BindingDB Entry DOI: 10.7270/Q2NZ8972
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WEE1


(Homo sapiens (Human))
BDBM50043633
PNG
(CHEMBL3355518)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n2ccnc2n(-c2ccccc2Cl)c3=O)cc1 |(12.52,-17.19,;12.53,-15.65,;11.2,-14.87,;11.21,-13.33,;12.54,-12.58,;13.88,-13.34,;13.87,-14.88,;12.54,-11.04,;11.21,-10.26,;11.22,-8.72,;12.55,-7.96,;12.56,-6.42,;11.23,-5.65,;11.23,-4.1,;9.9,-3.33,;8.57,-4.09,;8.56,-5.64,;9.89,-6.41,;7.23,-6.4,;6.9,-7.89,;5.39,-8.05,;4.77,-6.65,;5.91,-5.63,;5.91,-4.08,;4.57,-3.32,;3.24,-4.09,;1.9,-3.32,;1.9,-1.77,;3.23,-1,;4.57,-1.77,;5.9,-.99,;7.23,-3.32,;7.23,-1.78,;13.88,-8.72,;13.88,-10.26,)|
Show InChI InChI=1S/C25H23ClN8O/c1-31-12-14-32(15-13-31)18-8-6-17(7-9-18)29-24-28-16-19-22(30-24)33-11-10-27-25(33)34(23(19)35)21-5-3-2-4-20(21)26/h2-11,16H,12-15H2,1H3,(H,28,29,30)
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2.30n/an/an/an/an/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human Wee1


ACS Med Chem Lett 6: 58-62 (2015)


Article DOI: 10.1021/ml5002745
BindingDB Entry DOI: 10.7270/Q2NZ8972
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50254215
PNG
(CHEMBL4089003)
PDB
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2.5n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM217040
PNG
(US9302989, 332)
Show SMILES O=C(Nc1ccc(cc1)C1=CCN(CC1)C(=O)c1ccccc1)N1Cc2ccccc2C1 |t:10|
Show InChI InChI=1S/C27H25N3O2/c31-26(22-6-2-1-3-7-22)29-16-14-21(15-17-29)20-10-12-25(13-11-20)28-27(32)30-18-23-8-4-5-9-24(23)19-30/h1-14H,15-19H2,(H,28,32)
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3n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM81395
PNG
(APO-866)
Show SMILES O=C(NCCCCC1CCN(CC1)C(=O)c1ccccc1)\C=C\c1cccnc1
Show InChI InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+
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3n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50435350
PNG
(CHEMBL17289)
Show SMILES Clc1ccc(OCCCCCCNC(Nc2ccncc2)=NC#N)cc1 |w:21.22|
Show InChI InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)
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3n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50254212
PNG
(CHEMBL4076064)
PDB
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3.90n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223985
PNG
(rac-(3R,4S)-1-(2-fluoro-6-methylbenzyl)-N,N-dimeth...)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1cn(C)c2ccccc12 |r|
Show InChI InChI=1/C23H28FN3/c1-16-8-7-10-21(24)18(16)13-27-14-20(23(15-27)25(2)3)19-12-26(4)22-11-6-5-9-17(19)22/h5-12,20,23H,13-15H2,1-4H3/t20-,23+/s2
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4 -47.9n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50254192
PNG
(CHEMBL4105475)
PDB
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4.30n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM215830
PNG
(US9302989, 25)
Show SMILES CC(C)CCNC(=O)c1ccc(NC(=O)N2Cc3ccc(cc3C2)C#N)cc1
Show InChI InChI=1S/C22H24N4O2/c1-15(2)9-10-24-21(27)17-5-7-20(8-6-17)25-22(28)26-13-18-4-3-16(12-23)11-19(18)14-26/h3-8,11,15H,9-10,13-14H2,1-2H3,(H,24,27)(H,25,28)
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4.70n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM217170
PNG
(US9302989, 608)
Show SMILES CC(C)CCNC(=O)c1ccc(NC(=O)N2Cc3ccc(CO)cc3C2)cc1
Show InChI InChI=1S/C22H27N3O3/c1-15(2)9-10-23-21(27)17-5-7-20(8-6-17)24-22(28)25-12-18-4-3-16(14-26)11-19(18)13-25/h3-8,11,15,26H,9-10,12-14H2,1-2H3,(H,23,27)(H,24,28)
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4.90n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50254214
PNG
(CHEMBL4086819)
PDB
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5.10n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WEE1


(Homo sapiens (Human))
BDBM50043647
PNG
(CHEMBL3355532)
Show SMILES CC(=O)N1Cc2cc(Nc3ncc4c(n3)n3ccnc3n(-c3ccccc3Cl)c4=O)ccc2C2(CC2)C1 |(69.82,-47.04,;69.82,-45.5,;71.16,-44.73,;68.49,-44.72,;68.5,-43.18,;67.17,-42.41,;67.17,-40.88,;65.84,-40.11,;65.84,-38.57,;64.51,-37.8,;64.51,-36.25,;63.18,-35.48,;61.85,-36.25,;61.84,-37.79,;63.17,-38.56,;60.51,-38.55,;60.19,-40.05,;58.67,-40.2,;58.06,-38.8,;59.19,-37.78,;59.19,-36.24,;57.86,-35.47,;56.52,-36.24,;55.19,-35.47,;55.19,-33.93,;56.52,-33.16,;57.85,-33.92,;59.18,-33.14,;60.52,-35.47,;60.52,-33.93,;64.5,-40.87,;64.49,-42.41,;65.83,-43.18,;65.82,-44.71,;64.73,-45.79,;64.33,-44.3,;67.15,-45.49,)|
Show InChI InChI=1S/C27H22ClN7O2/c1-16(36)33-14-17-12-18(6-7-20(17)27(15-33)8-9-27)31-25-30-13-19-23(32-25)34-11-10-29-26(34)35(24(19)37)22-5-3-2-4-21(22)28/h2-7,10-13H,8-9,14-15H2,1H3,(H,30,31,32)
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5.40n/an/an/an/an/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human Wee1


ACS Med Chem Lett 6: 58-62 (2015)


Article DOI: 10.1021/ml5002745
BindingDB Entry DOI: 10.7270/Q2NZ8972
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM217078
PNG
(US9302989, 370)
Show SMILES CC(C)CCNC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)nc1
Show InChI InChI=1S/C20H24N4O2/c1-14(2)9-10-21-19(25)15-7-8-18(22-11-15)23-20(26)24-12-16-5-3-4-6-17(16)13-24/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,21,25)(H,22,23,26)
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5.40n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WEE1


(Homo sapiens (Human))
BDBM50043637
PNG
(CHEMBL3355522)
Show SMILES Clc1ccccc1-n1c2nccn2c2nc(Nc3ccc(cc3)N3CCCCC3)ncc2c1=O |(59.29,-2.07,;57.96,-2.85,;56.62,-2.08,;55.29,-2.85,;55.29,-4.4,;56.63,-5.17,;57.96,-4.4,;59.3,-5.17,;59.3,-6.71,;58.16,-7.73,;58.78,-9.13,;60.3,-8.97,;60.62,-7.48,;61.95,-6.72,;63.28,-7.49,;64.62,-6.73,;65.95,-7.5,;65.94,-9.04,;64.61,-9.8,;64.6,-11.34,;65.93,-12.12,;67.27,-11.34,;67.27,-9.8,;65.94,-13.65,;64.6,-14.41,;64.59,-15.95,;65.92,-16.73,;67.26,-15.96,;67.27,-14.42,;64.62,-5.18,;63.29,-4.41,;61.96,-5.17,;60.62,-4.4,;60.62,-2.86,)|
Show InChI InChI=1S/C25H22ClN7O/c26-20-6-2-3-7-21(20)33-23(34)19-16-28-24(30-22(19)32-15-12-27-25(32)33)29-17-8-10-18(11-9-17)31-13-4-1-5-14-31/h2-3,6-12,15-16H,1,4-5,13-14H2,(H,28,29,30)
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5.5n/an/an/an/an/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human Wee1


ACS Med Chem Lett 6: 58-62 (2015)


Article DOI: 10.1021/ml5002745
BindingDB Entry DOI: 10.7270/Q2NZ8972
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50254184
PNG
(CHEMBL4082366)
PDB
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5.60n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WEE1


(Homo sapiens (Human))
BDBM50043640
PNG
(CHEMBL3355525)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc3c(n2)n2ccnc2n(-c2ccccc2Cl)c3=O)c1 |(29.29,-32.06,;30.63,-31.3,;30.64,-29.76,;31.97,-29,;33.3,-29.78,;33.3,-31.32,;31.96,-32.08,;34.63,-29.02,;35.97,-29.79,;37.31,-29.02,;37.3,-27.48,;35.98,-26.71,;35.98,-25.17,;34.65,-24.4,;34.65,-22.85,;33.32,-22.08,;31.99,-22.85,;31.98,-24.39,;33.31,-25.17,;30.65,-25.16,;30.33,-26.65,;28.81,-26.8,;28.19,-25.4,;29.33,-24.39,;29.33,-22.84,;27.99,-22.07,;26.66,-22.84,;25.32,-22.07,;25.32,-20.53,;26.65,-19.76,;27.99,-20.52,;29.32,-19.75,;30.65,-22.07,;30.65,-20.53,;34.64,-27.48,)|
Show InChI InChI=1S/C25H23ClN8O/c1-31-11-13-32(14-12-31)18-6-4-5-17(15-18)29-24-28-16-19-22(30-24)33-10-9-27-25(33)34(23(19)35)21-8-3-2-7-20(21)26/h2-10,15-16H,11-14H2,1H3,(H,28,29,30)
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6.20n/an/an/an/an/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human Wee1


ACS Med Chem Lett 6: 58-62 (2015)


Article DOI: 10.1021/ml5002745
BindingDB Entry DOI: 10.7270/Q2NZ8972
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WEE1


(Homo sapiens (Human))
BDBM50043639
PNG
(CHEMBL3355524)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(Nc2ncc3c(n2)n2ccnc2n(-c2ccccc2Cl)c3=O)cc1 |(21.77,-35.76,;23.11,-35,;24.44,-35.78,;23.12,-33.46,;21.79,-32.68,;21.79,-31.15,;23.13,-30.39,;24.46,-31.15,;24.46,-32.69,;23.13,-28.85,;21.8,-28.07,;21.8,-26.53,;23.14,-25.77,;23.14,-24.23,;21.81,-23.46,;21.81,-21.91,;20.48,-21.14,;19.15,-21.91,;19.14,-23.45,;20.47,-24.22,;17.81,-24.21,;17.49,-25.7,;15.97,-25.86,;15.36,-24.46,;16.5,-23.44,;16.49,-21.9,;15.16,-21.13,;13.82,-21.9,;12.49,-21.13,;12.49,-19.58,;13.82,-18.81,;15.15,-19.58,;16.48,-18.8,;17.82,-21.13,;17.82,-19.59,;24.47,-26.54,;24.47,-28.07,)|
Show InChI InChI=1S/C26H23ClN8O2/c1-17(36)32-12-14-33(15-13-32)19-8-6-18(7-9-19)30-25-29-16-20-23(31-25)34-11-10-28-26(34)35(24(20)37)22-5-3-2-4-21(22)27/h2-11,16H,12-15H2,1H3,(H,29,30,31)
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6.60n/an/an/an/an/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human Wee1


ACS Med Chem Lett 6: 58-62 (2015)


Article DOI: 10.1021/ml5002745
BindingDB Entry DOI: 10.7270/Q2NZ8972
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WEE1


(Homo sapiens (Human))
BDBM50043645
PNG
(CHEMBL3355530)
Show SMILES CN1CCCc2cc(Nc3ncc4c(n3)n3ccnc3n(-c3ccccc3Cl)c4=O)ccc12 |(38.43,-46.29,;39.76,-45.52,;41.09,-46.3,;42.43,-45.53,;42.44,-43.99,;41.11,-43.22,;41.1,-41.69,;39.77,-40.92,;39.78,-39.38,;38.45,-38.61,;38.45,-37.06,;37.12,-36.29,;35.79,-37.06,;35.78,-38.6,;37.11,-39.37,;34.45,-39.36,;34.13,-40.86,;32.61,-41.01,;31.99,-39.61,;33.13,-38.59,;33.13,-37.05,;31.79,-36.28,;30.46,-37.05,;29.12,-36.28,;29.13,-34.74,;30.45,-33.97,;31.79,-34.73,;33.12,-33.95,;34.45,-36.28,;34.45,-34.74,;38.44,-41.68,;38.43,-43.22,;39.77,-43.99,)|
Show InChI InChI=1S/C24H20ClN7O/c1-30-11-4-5-15-13-16(8-9-19(15)30)28-23-27-14-17-21(29-23)31-12-10-26-24(31)32(22(17)33)20-7-3-2-6-18(20)25/h2-3,6-10,12-14H,4-5,11H2,1H3,(H,27,28,29)
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7.40n/an/an/an/an/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human Wee1


ACS Med Chem Lett 6: 58-62 (2015)


Article DOI: 10.1021/ml5002745
BindingDB Entry DOI: 10.7270/Q2NZ8972
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM216345
PNG
(US9302989, 290)
Show SMILES CC(C)CCNC(=O)c1ccc(NC(=O)N2Cc3ccncc3C2)cc1
Show InChI InChI=1S/C20H24N4O2/c1-14(2)7-10-22-19(25)15-3-5-18(6-4-15)23-20(26)24-12-16-8-9-21-11-17(16)13-24/h3-6,8-9,11,14H,7,10,12-13H2,1-2H3,(H,22,25)(H,23,26)
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7.5n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM215825
PNG
(US9302989, 20)
Show SMILES CC(C)CCNC(=O)c1ccc(NC(=O)N2Cc3ccc(F)cc3C2)cc1
Show InChI InChI=1S/C21H24FN3O2/c1-14(2)9-10-23-20(26)15-4-7-19(8-5-15)24-21(27)25-12-16-3-6-18(22)11-17(16)13-25/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,23,26)(H,24,27)
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7.90n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WEE1


(Homo sapiens (Human))
BDBM50043638
PNG
(CHEMBL3355523)
Show SMILES CN1CCC(CC1)c1ccc(Nc2ncc3c(n2)n2ccnc2n(-c2ccccc2Cl)c3=O)cc1 |(11.11,-34.48,;11.12,-32.94,;9.79,-32.16,;9.8,-30.63,;11.13,-29.86,;12.47,-30.63,;12.46,-32.18,;11.13,-28.33,;9.8,-27.55,;9.8,-26.02,;11.14,-25.25,;11.15,-23.71,;9.81,-22.94,;9.82,-21.39,;8.48,-20.62,;7.15,-21.39,;7.15,-22.93,;8.48,-23.7,;5.82,-23.69,;5.49,-25.19,;3.97,-25.34,;3.36,-23.94,;4.5,-22.92,;4.49,-21.38,;3.16,-20.61,;1.82,-21.38,;.49,-20.61,;.49,-19.06,;1.82,-18.29,;3.15,-19.06,;4.48,-18.28,;5.82,-20.61,;5.82,-19.07,;12.47,-26.02,;12.47,-27.55,)|
Show InChI InChI=1S/C26H24ClN7O/c1-32-13-10-18(11-14-32)17-6-8-19(9-7-17)30-25-29-16-20-23(31-25)33-15-12-28-26(33)34(24(20)35)22-5-3-2-4-21(22)27/h2-9,12,15-16,18H,10-11,13-14H2,1H3,(H,29,30,31)
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8.30n/an/an/an/an/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human Wee1


ACS Med Chem Lett 6: 58-62 (2015)


Article DOI: 10.1021/ml5002745
BindingDB Entry DOI: 10.7270/Q2NZ8972
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WEE1


(Homo sapiens (Human))
BDBM50043644
PNG
(CHEMBL3355529)
Show SMILES CN1CCCc2ccc(Nc3ncc4c(n3)n3ccnc3n(-c3ccccc3Cl)c4=O)cc12 |(27.6,-44.19,;26.26,-44.96,;26.25,-46.5,;24.92,-47.27,;23.59,-46.49,;23.59,-44.96,;22.26,-44.19,;22.26,-42.65,;23.6,-41.89,;23.6,-40.35,;22.27,-39.57,;22.27,-38.03,;20.94,-37.26,;19.61,-38.02,;19.6,-39.56,;20.93,-40.34,;18.27,-40.33,;17.95,-41.82,;16.43,-41.97,;15.82,-40.58,;16.96,-39.56,;16.95,-38.01,;15.62,-37.25,;14.28,-38.02,;12.95,-37.25,;12.95,-35.7,;14.28,-34.93,;15.61,-35.7,;16.94,-34.92,;18.28,-37.25,;18.28,-35.71,;24.93,-42.65,;24.93,-44.19,)|
Show InChI InChI=1S/C24H20ClN7O/c1-30-11-4-5-15-8-9-16(13-20(15)30)28-23-27-14-17-21(29-23)31-12-10-26-24(31)32(22(17)33)19-7-3-2-6-18(19)25/h2-3,6-10,12-14H,4-5,11H2,1H3,(H,27,28,29)
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8.60n/an/an/an/an/an/an/an/a



AbbVie

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human Wee1


ACS Med Chem Lett 6: 58-62 (2015)


Article DOI: 10.1021/ml5002745
BindingDB Entry DOI: 10.7270/Q2NZ8972
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM215806
PNG
(US9302989, 1)
Show SMILES O=C(Nc1ccc(cc1)C(=O)NCCCc1ccccc1)N1Cc2ccccc2C1
Show InChI InChI=1S/C25H25N3O2/c29-24(26-16-6-9-19-7-2-1-3-8-19)20-12-14-23(15-13-20)27-25(30)28-17-21-10-4-5-11-22(21)18-28/h1-5,7-8,10-15H,6,9,16-18H2,(H,26,29)(H,27,30)
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9n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50254197
PNG
(CHEMBL4077485)
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9.40n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM215841
PNG
(US9302989, 36)
Show SMILES CC(C)CCNC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
Show InChI InChI=1S/C21H25N3O2/c1-15(2)11-12-22-20(25)16-7-9-19(10-8-16)23-21(26)24-13-17-5-3-4-6-18(17)14-24/h3-10,15H,11-14H2,1-2H3,(H,22,25)(H,23,26)
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11n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM215848
PNG
(US9302989, 43)
Show SMILES CC(C)CCNC(=O)c1ccc(NC(=O)N2Cc3ccc(C)cc3C2)cc1
Show InChI InChI=1S/C22H27N3O2/c1-15(2)10-11-23-21(26)17-6-8-20(9-7-17)24-22(27)25-13-18-5-4-16(3)12-19(18)14-25/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,23,26)(H,24,27)
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13n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM216082
PNG
(US9302989, 420)
Show SMILES O=C(Nc1ccc(cc1)C(=O)NCC1CCCOC1)N1Cc2ccccc2C1
Show InChI InChI=1/C22H25N3O3/c26-21(23-12-16-4-3-11-28-15-16)17-7-9-20(10-8-17)24-22(27)25-13-18-5-1-2-6-19(18)14-25/h1-2,5-10,16H,3-4,11-15H2,(H,23,26)(H,24,27)
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13n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50254187
PNG
(CHEMBL4062838)
PDB
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14n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM215857
PNG
(US9302989, 53)
Show SMILES CC(C)(C)CCNC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
Show InChI InChI=1S/C22H27N3O2/c1-22(2,3)12-13-23-20(26)16-8-10-19(11-9-16)24-21(27)25-14-17-6-4-5-7-18(17)15-25/h4-11H,12-15H2,1-3H3,(H,23,26)(H,24,27)
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14n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM217111
PNG
(US9302989, 406)
Show SMILES CC(C)C(=O)N1CCC(CC1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
Show InChI InChI=1S/C24H29N3O2/c1-17(2)23(28)26-13-11-19(12-14-26)18-7-9-22(10-8-18)25-24(29)27-15-20-5-3-4-6-21(20)16-27/h3-10,17,19H,11-16H2,1-2H3,(H,25,29)
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15n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM215863
PNG
(US9302989, 59)
Show SMILES COc1ccc2CN(Cc2c1)C(=O)Nc1ccc(cc1)C(=O)NCCC(C)C
Show InChI InChI=1S/C22H27N3O3/c1-15(2)10-11-23-21(26)16-4-7-19(8-5-16)24-22(27)25-13-17-6-9-20(28-3)12-18(17)14-25/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,23,26)(H,24,27)
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16n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM215871
PNG
(US9302989, 67)
Show SMILES CC(C)CCNC(=O)c1ccc(NC(=O)N2Cc3cccc(Cl)c3C2)cc1
Show InChI InChI=1S/C21H24ClN3O2/c1-14(2)10-11-23-20(26)15-6-8-17(9-7-15)24-21(27)25-12-16-4-3-5-19(22)18(16)13-25/h3-9,14H,10-13H2,1-2H3,(H,23,26)(H,24,27)
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17n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM216948
PNG
(US9302989, 1028)
Show SMILES CCC(C)C(=O)N1CCC(CC1)Oc1ccc(NC(=O)N2Cc3ccccc3C2)cc1
Show InChI InChI=1/C25H31N3O3/c1-3-18(2)24(29)27-14-12-23(13-15-27)31-22-10-8-21(9-11-22)26-25(30)28-16-19-6-4-5-7-20(19)17-28/h4-11,18,23H,3,12-17H2,1-2H3,(H,26,30)
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18n/an/an/an/an/an/an/an/a



AbbVie Inc, 1 North Waukegan Rd., North Chicago, IL 60064, United States. Electronic address: mike.curtin@abbvie.com.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 3317-3325 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.018
More data for this
Ligand-Target Pair
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