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Compile Data Set for Download or QSAR

Found 108 hits with Last Name = 'smith' and Initial = 'ied'   
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
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50574936
PNG
(CHEMBL4857880)
Show SMILES [H][C@]12CC[C@H](N1C(=O)[C@H](CN(CC2)C(=O)c1cnc(cn1)N1CCN(CCCOc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)(=O)C(C)(C)C)CC1)NC(=O)[C@H](C)NC)C(=O)N[C@@H]1CCCc2ccccc12 |r|
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n/an/a 0.100n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive lig...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50574935
PNG
(CHEMBL4866182)
Show SMILES CN[C@H](C)C(=O)N[C@@H](C(=O)N1C[C@H](C[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1)NC(=O)c1cnc(cn1)N1CCN(CCCOc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)(=O)C(C)(C)C)CC1)C(C)(C)C |r|
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n/an/a 0.158n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive lig...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50574921
PNG
(CHEMBL4856422)
Show SMILES CC[C@@H](NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)NC(=O)COCCOCCOCCOCCOc1cc2nccc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C)c1ccccc1 |r|
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive lig...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50574939
PNG
(CHEMBL4870089)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)[C@@H](CN2CCN(C[C@H]2C)c2ncc(cn2)C(=O)N2CCN(CCCOc3cc4ncnc(Nc5n[nH]c(C)c5C)c4cc3S(=O)(=O)C(C)(C)C)CC2)CN1 |r|
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UniProtKB/SwissProt

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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human 6His-thr cIAP1 BIR3 (253 to 363) domain expressed in Escherichia coli measured after 105 mins in dark by time-resolved fluo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50574922
PNG
(CHEMBL4872212)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCN(CC1)C(=O)COCCOCCOCCOCCOc1cc2nccc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
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TBA

Assay Description
Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive lig...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50574941
PNG
(CHEMBL4848861)
Show SMILES [H][C@]12CC[C@H](N1C(=O)[C@H](CN(CC2)C(=O)c1cnc(cn1)N1CCN(CCCOc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)(=O)C(C)(C)C)CC1)NC(=O)[C@H](C)NC)C(=O)NC1CCCc2ccccc12 |r|
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n/an/a 6.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive lig...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50574939
PNG
(CHEMBL4870089)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)[C@@H](CN2CCN(C[C@H]2C)c2ncc(cn2)C(=O)N2CCN(CCCOc3cc4ncnc(Nc5n[nH]c(C)c5C)c4cc3S(=O)(=O)C(C)(C)C)CC2)CN1 |r|
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TBA

Assay Description
Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive lig...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50574929
PNG
(CHEMBL4864469)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCN(CC1)C(=O)c1cnc(nc1)N1CCN(CCCOc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)(=O)C(C)(C)C)CC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
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n/an/a 7.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive lig...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50574934
PNG
(CHEMBL4876228)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCN(CC1)C(=O)c1cnc(cn1)N1CCN(CCCOc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)(=O)C(C)(C)C)CC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
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TBA

Assay Description
Binding affinity to human 6His-thr cIAP1 BIR3 (253 to 363) domain expressed in Escherichia coli measured after 105 mins in dark by time-resolved fluo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526494
PNG
(CHEMBL4439454)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)NC1CC2(C1)CC(C2)C(C)(C)O |(1.86,-17.99,;3.19,-18.77,;4.53,-18,;4.53,-16.45,;5.86,-15.68,;7.2,-16.44,;8.52,-15.67,;9.86,-16.43,;9.87,-17.98,;8.53,-18.76,;7.2,-17.99,;5.86,-18.77,;11.19,-15.65,;11.17,-14.11,;12.53,-16.41,;13.86,-15.63,;15.34,-16.02,;15.74,-14.52,;14.24,-14.14,;17.22,-14.92,;17.62,-13.43,;16.13,-13.03,;18.95,-12.66,;18.17,-11.32,;19.72,-11.32,;20.29,-13.43,)|
Show InChI InChI=1S/C21H26N2O3/c1-20(2,25)15-8-21(9-15)10-16(11-21)23-19(24)14-6-13-4-5-17(26-3)7-18(13)22-12-14/h4-7,12,15-16,25H,8-11H2,1-3H3,(H,23,24)
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n/an/a 8.20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526495
PNG
(CHEMBL4452633)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)NC1CCN(CC1)c1nccs1
Show InChI InChI=1S/C19H20N4O2S/c1-25-16-3-2-13-10-14(12-21-17(13)11-16)18(24)22-15-4-7-23(8-5-15)19-20-6-9-26-19/h2-3,6,9-12,15H,4-5,7-8H2,1H3,(H,22,24)
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n/an/a 9.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526485
PNG
(CHEMBL4473072)
Show SMILES CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnc2cc(OC(F)F)ccc2c1 |r,wU:7.10,wD:4.3,(19.66,-11.66,;20.44,-13,;21.21,-11.66,;21.78,-13.76,;19.12,-13.78,;17.78,-13.01,;16.44,-13.79,;16.46,-15.32,;17.8,-16.09,;19.12,-15.32,;15.13,-16.1,;13.79,-15.34,;13.78,-13.8,;12.47,-16.12,;12.48,-17.67,;11.14,-18.44,;9.81,-17.68,;8.47,-18.45,;7.14,-17.68,;5.81,-18.45,;4.47,-17.68,;3.14,-18.45,;4.48,-16.14,;7.14,-16.14,;8.47,-15.37,;9.81,-16.13,;11.13,-15.36,)|
Show InChI InChI=1S/C20H24F2N2O3/c1-20(2,26)14-4-6-15(7-5-14)24-18(25)13-9-12-3-8-16(27-19(21)22)10-17(12)23-11-13/h3,8-11,14-15,19,26H,4-7H2,1-2H3,(H,24,25)/t14-,15-
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n/an/a 9.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50574920
PNG
(CHEMBL4863839)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOCCOc3cc4nccc(Nc5ccc6scnc6c5)c4cc3S(=O)(=O)C(C)(C)C)ccc2C[C@@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive lig...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50574937
PNG
(CHEMBL4863259)
Show SMILES CN[C@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)Nc1c(F)cccc1F)NC(=O)c1cnc(cn1)N1CCN(CCCOc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)(=O)C(C)(C)C)CC1)C(C)(C)C |r|
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive lig...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50574932
PNG
(CHEMBL4866917)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCN(CC1)C(=O)c1ccc(nc1)N1CCN(CCCOc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)(=O)C(C)(C)C)CC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
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TBA

Assay Description
Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive lig...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50574925
PNG
(CHEMBL4860212)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCN(CC1)C(=O)c1cnc(nc1)N1CCC(COc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)(=O)C(C)(C)C)CC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
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TBA

Assay Description
Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive lig...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50574940
PNG
(CHEMBL4845683)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](CC1C(=O)NC1CCCc2ccccc12)NC(=O)c1cnc(cn1)N1CCN(CCCOc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)(=O)C(C)(C)C)CC1)C(C)(C)C |r|
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TBA

Assay Description
Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive lig...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50574934
PNG
(CHEMBL4876228)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCN(CC1)C(=O)c1cnc(cn1)N1CCN(CCCOc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)(=O)C(C)(C)C)CC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
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TBA

Assay Description
Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive lig...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50574939
PNG
(CHEMBL4870089)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)[C@@H](CN2CCN(C[C@H]2C)c2ncc(cn2)C(=O)N2CCN(CCCOc3cc4ncnc(Nc5n[nH]c(C)c5C)c4cc3S(=O)(=O)C(C)(C)C)CC2)CN1 |r|
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TBA

Assay Description
Binding affinity to human His-thr XIAP BIR3 (241 to 356) domain expressed in Escherichia coli measured after 105 mins in dark by time-resolved fluore...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526492
PNG
(CHEMBL4454901)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)N[C@H]1CC[C@@H](CC1)NCC(F)(F)F |r,wU:15.16,wD:18.23,(2.46,-40.3,;3.79,-41.07,;5.13,-40.3,;5.13,-38.76,;6.46,-37.99,;7.8,-38.75,;9.12,-37.98,;10.46,-38.74,;10.47,-40.29,;9.13,-41.06,;7.8,-40.3,;6.46,-41.07,;11.78,-37.96,;11.77,-36.42,;13.12,-38.72,;14.45,-37.94,;14.43,-36.4,;15.76,-35.63,;17.1,-36.39,;17.11,-37.93,;15.78,-38.7,;18.43,-35.61,;18.43,-34.07,;19.75,-33.29,;20.95,-32.58,;21.26,-33.85,;19.99,-31.7,)|
Show InChI InChI=1S/C19H22F3N3O2/c1-27-16-7-2-12-8-13(10-23-17(12)9-16)18(26)25-15-5-3-14(4-6-15)24-11-19(20,21)22/h2,7-10,14-15,24H,3-6,11H2,1H3,(H,25,26)/t14-,15-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526486
PNG
(CHEMBL4526974)
Show SMILES CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnc2cc(OC(F)(F)F)ccc2c1 |r,wU:7.10,wD:4.3,(60.01,-18.28,;60.78,-19.61,;61.55,-18.27,;62.13,-20.38,;59.46,-20.39,;58.12,-19.63,;56.79,-20.41,;56.81,-21.94,;58.14,-22.71,;59.47,-21.93,;55.48,-22.72,;54.14,-21.96,;54.13,-20.42,;52.82,-22.74,;52.83,-24.29,;51.49,-25.06,;50.16,-24.3,;48.83,-25.08,;47.49,-24.31,;46.16,-25.07,;44.83,-24.3,;43.61,-23.6,;44.57,-22.72,;43.32,-24.88,;47.5,-22.76,;48.82,-21.99,;50.16,-22.75,;51.48,-21.98,)|
Show InChI InChI=1S/C20H23F3N2O3/c1-19(2,27)14-4-6-15(7-5-14)25-18(26)13-9-12-3-8-16(28-20(21,22)23)10-17(12)24-11-13/h3,8-11,14-15,27H,4-7H2,1-2H3,(H,25,26)/t14-,15-
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n/an/a 15n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526498
PNG
(CHEMBL4530713)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)NC1CCc2ccccc12
Show InChI InChI=1S/C20H18N2O2/c1-24-16-8-6-14-10-15(12-21-19(14)11-16)20(23)22-18-9-7-13-4-2-3-5-17(13)18/h2-6,8,10-12,18H,7,9H2,1H3,(H,22,23)
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526514
PNG
(CHEMBL4443093)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)Nc1cc([nH]n1)-c1ccccc1
Show InChI InChI=1S/C20H16N4O2/c1-26-16-8-7-14-9-15(12-21-17(14)10-16)20(25)22-19-11-18(23-24-19)13-5-3-2-4-6-13/h2-12H,1H3,(H2,22,23,24,25)
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n/an/a 17n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526487
PNG
(CHEMBL4458862)
Show SMILES Cn1nnnc1N1CCC(CC1)NC(=O)c1cnc2cc(OC(F)F)ccc2c1
Show InChI InChI=1S/C18H19F2N7O2/c1-26-18(23-24-25-26)27-6-4-13(5-7-27)22-16(28)12-8-11-2-3-14(29-17(19)20)9-15(11)21-10-12/h2-3,8-10,13,17H,4-7H2,1H3,(H,22,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526528
PNG
(CHEMBL4467696)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C17H16N4O2/c1-23-13-5-4-11-6-12(9-18-14(11)7-13)17(22)19-16-8-15(20-21-16)10-2-3-10/h4-10H,2-3H2,1H3,(H2,19,20,21,22)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526529
PNG
(CHEMBL4483631)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)N[C@H]1CC[C@@H](CC1)C(C)(C)O |r,wU:15.16,wD:18.23,(62.72,-30.6,;64.05,-31.37,;65.39,-30.6,;65.39,-29.06,;66.72,-28.29,;68.05,-29.05,;69.38,-28.28,;70.71,-29.04,;70.72,-30.59,;69.39,-31.36,;68.05,-30.6,;66.72,-31.37,;72.04,-28.26,;72.02,-26.72,;73.38,-29.02,;74.7,-28.24,;74.68,-26.71,;76.01,-25.93,;77.35,-26.69,;77.36,-28.23,;76.04,-29.01,;78.68,-25.91,;77.91,-24.57,;79.45,-24.57,;80.02,-26.68,)|
Show InChI InChI=1S/C20H26N2O3/c1-20(2,24)15-5-7-16(8-6-15)22-19(23)14-10-13-4-9-17(25-3)11-18(13)21-12-14/h4,9-12,15-16,24H,5-8H2,1-3H3,(H,22,23)/t15-,16-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50574938
PNG
(CHEMBL4860242)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCN(C[C@H]2C)c2ncc(cn2)C(=O)N2CCN(CCCOc3cc4ncnc(Nc5n[nH]c(C)c5C)c4cc3S(=O)(=O)C(C)(C)C)CC2)CN1 |r|
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TBA

Assay Description
Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive lig...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526493
PNG
(CHEMBL4463046)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)N[C@H]1CC[C@@H](CC1)OCC(C)(C)O |r,wU:15.16,wD:18.23,(2.05,-27.36,;3.38,-28.14,;4.72,-27.37,;4.72,-25.82,;6.05,-25.05,;7.38,-25.82,;8.71,-25.04,;10.05,-25.8,;10.05,-27.35,;8.72,-28.13,;7.38,-27.36,;6.05,-28.14,;11.37,-25.02,;11.36,-23.48,;12.71,-25.78,;14.04,-25,;14.01,-23.47,;15.35,-22.69,;16.69,-23.45,;16.69,-24.99,;15.37,-25.77,;18.02,-22.68,;18.01,-21.14,;19.34,-20.35,;20.88,-20.35,;20.11,-21.69,;19.34,-18.82,)|
Show InChI InChI=1S/C21H28N2O4/c1-21(2,25)13-27-17-8-5-16(6-9-17)23-20(24)15-10-14-4-7-18(26-3)11-19(14)22-12-15/h4,7,10-12,16-17,25H,5-6,8-9,13H2,1-3H3,(H,23,24)/t16-,17-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50574927
PNG
(CHEMBL4864095)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCN(CC1)C(=O)c1cnc(nc1)N1CCC(CCCOc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)(=O)C(C)(C)C)CC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
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TBA

Assay Description
Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive lig...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50574930
PNG
(CHEMBL4857717)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCN(CC1)C(=O)c1ccc(cc1)N1CCN(CCCOc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)(=O)C(C)(C)C)CC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
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TBA

Assay Description
Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive lig...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50574926
PNG
(CHEMBL4851924)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCN(CC1)C(=O)c1cnc(nc1)N1CCC(CCOc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)(=O)C(C)(C)C)CC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
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TBA

Assay Description
Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive lig...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50574934
PNG
(CHEMBL4876228)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCN(CC1)C(=O)c1cnc(cn1)N1CCN(CCCOc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)(=O)C(C)(C)C)CC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
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TBA

Assay Description
Binding affinity to human His-thr XIAP BIR3 (241 to 356) domain expressed in Escherichia coli measured after 105 mins in dark by time-resolved fluore...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526480
PNG
(CHEMBL4454083)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)Nc1nccs1
Show InChI InChI=1S/C14H11N3O2S/c1-19-11-3-2-9-6-10(8-16-12(9)7-11)13(18)17-14-15-4-5-20-14/h2-8H,1H3,(H,15,17,18)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526488
PNG
(CHEMBL4441669)
Show SMILES FC(F)Oc1ccc2cc(cnc2c1)C(=O)N[C@H]1CCNC1=O |r|
Show InChI InChI=1S/C15H13F2N3O3/c16-15(17)23-10-2-1-8-5-9(7-19-12(8)6-10)13(21)20-11-3-4-18-14(11)22/h1-2,5-7,11,15H,3-4H2,(H,18,22)(H,20,21)/t11-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526527
PNG
(CHEMBL4483661)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)NC1CCN(CC1)c1nnnn1C
Show InChI InChI=1S/C18H21N7O2/c1-24-18(21-22-23-24)25-7-5-14(6-8-25)20-17(26)13-9-12-3-4-15(27-2)10-16(12)19-11-13/h3-4,9-11,14H,5-8H2,1-2H3,(H,20,26)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526517
PNG
(CHEMBL4564218)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)Nc1cc[nH]n1
Show InChI InChI=1S/C14H12N4O2/c1-20-11-3-2-9-6-10(8-15-12(9)7-11)14(19)17-13-4-5-16-18-13/h2-8H,1H3,(H2,16,17,18,19)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526483
PNG
(CHEMBL4435792)
Show SMILES CNC(=O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnc2cc(OC)ccc2c1 |r,wU:7.10,wD:4.3,(81.55,-36.7,;80.22,-37.47,;78.88,-36.71,;78.87,-35.17,;77.55,-37.49,;76.21,-36.72,;74.88,-37.5,;74.9,-39.04,;76.23,-39.8,;77.56,-39.03,;73.57,-39.82,;72.23,-39.06,;72.22,-37.52,;70.91,-39.84,;70.92,-41.39,;69.58,-42.16,;68.25,-41.39,;66.91,-42.17,;65.58,-41.4,;64.24,-42.17,;62.91,-41.4,;65.58,-39.86,;66.91,-39.09,;68.25,-39.85,;69.57,-39.08,)|
Show InChI InChI=1S/C19H23N3O3/c1-20-18(23)12-3-6-15(7-4-12)22-19(24)14-9-13-5-8-16(25-2)10-17(13)21-11-14/h5,8-12,15H,3-4,6-7H2,1-2H3,(H,20,23)(H,22,24)/t12-,15-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526534
PNG
(CHEMBL4544169)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C18H16N2O2/c1-22-16-8-7-14-9-15(12-19-17(14)10-16)18(21)20-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,21)
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n/an/a 71n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526515
PNG
(CHEMBL4476572)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)Nc1cc(C)[nH]n1
Show InChI InChI=1S/C15H14N4O2/c1-9-5-14(19-18-9)17-15(20)11-6-10-3-4-12(21-2)7-13(10)16-8-11/h3-8H,1-2H3,(H2,17,18,19,20)
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n/an/a 73n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526548
PNG
(CHEMBL4573375)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)Nc1ccn(C)n1
Show InChI InChI=1S/C15H14N4O2/c1-19-6-5-14(18-19)17-15(20)11-7-10-3-4-12(21-2)8-13(10)16-9-11/h3-9H,1-2H3,(H,17,18,20)
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n/an/a 78n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50574937
PNG
(CHEMBL4863259)
Show SMILES CN[C@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)Nc1c(F)cccc1F)NC(=O)c1cnc(cn1)N1CCN(CCCOc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)(=O)C(C)(C)C)CC1)C(C)(C)C |r|
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n/an/a 79n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human 6His-thr cIAP1 BIR3 (253 to 363) domain expressed in Escherichia coli measured after 105 mins in dark by time-resolved fluo...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526501
PNG
(CHEMBL4461589)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)N[C@H]1CCNC1=O |r|
Show InChI InChI=1S/C15H15N3O3/c1-21-11-3-2-9-6-10(8-17-13(9)7-11)14(19)18-12-4-5-16-15(12)20/h2-3,6-8,12H,4-5H2,1H3,(H,16,20)(H,18,19)/t12-/m0/s1
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n/an/a 98n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Rattus norvegicus)		BDBM50526486
PNG
(CHEMBL4526974)
Show SMILES CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnc2cc(OC(F)(F)F)ccc2c1 |r,wU:7.10,wD:4.3,(60.01,-18.28,;60.78,-19.61,;61.55,-18.27,;62.13,-20.38,;59.46,-20.39,;58.12,-19.63,;56.79,-20.41,;56.81,-21.94,;58.14,-22.71,;59.47,-21.93,;55.48,-22.72,;54.14,-21.96,;54.13,-20.42,;52.82,-22.74,;52.83,-24.29,;51.49,-25.06,;50.16,-24.3,;48.83,-25.08,;47.49,-24.31,;46.16,-25.07,;44.83,-24.3,;43.61,-23.6,;44.57,-22.72,;43.32,-24.88,;47.5,-22.76,;48.82,-21.99,;50.16,-22.75,;51.48,-21.98,)|
Show InChI InChI=1S/C20H23F3N2O3/c1-19(2,27)14-4-6-15(7-5-14)25-18(26)13-9-12-3-8-16(28-20(21,22)23)10-17(12)24-11-13/h3,8-11,14-15,27H,4-7H2,1-2H3,(H,25,26)/t14-,15-
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n/an/a 100n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of HPGDS in RBL cells assessed as reduction in A23187-induced PGD2 production preincubated for 30 mins followed by A23187 addition and mea...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Rattus norvegicus)		BDBM50526485
PNG
(CHEMBL4473072)
Show SMILES CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnc2cc(OC(F)F)ccc2c1 |r,wU:7.10,wD:4.3,(19.66,-11.66,;20.44,-13,;21.21,-11.66,;21.78,-13.76,;19.12,-13.78,;17.78,-13.01,;16.44,-13.79,;16.46,-15.32,;17.8,-16.09,;19.12,-15.32,;15.13,-16.1,;13.79,-15.34,;13.78,-13.8,;12.47,-16.12,;12.48,-17.67,;11.14,-18.44,;9.81,-17.68,;8.47,-18.45,;7.14,-17.68,;5.81,-18.45,;4.47,-17.68,;3.14,-18.45,;4.48,-16.14,;7.14,-16.14,;8.47,-15.37,;9.81,-16.13,;11.13,-15.36,)|
Show InChI InChI=1S/C20H24F2N2O3/c1-20(2,26)14-4-6-15(7-5-14)24-18(25)13-9-12-3-8-16(27-19(21)22)10-17(12)23-11-13/h3,8-11,14-15,19,26H,4-7H2,1-2H3,(H,24,25)/t14-,15-
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n/an/a 100n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of HPGDS in RBL cells assessed as reduction in A23187-induced PGD2 production preincubated for 30 mins followed by A23187 addition and mea...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526507
PNG
(CHEMBL4438813)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C17H20N2O2/c1-21-15-8-7-12-9-13(11-18-16(12)10-15)17(20)19-14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,19,20)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526505
PNG
(CHEMBL4591235)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)NC1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C17H21N3O4S/c1-24-15-4-3-12-9-13(11-18-16(12)10-15)17(21)19-14-5-7-20(8-6-14)25(2,22)23/h3-4,9-11,14H,5-8H2,1-2H3,(H,19,21)
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n/an/a 110n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526544
PNG
(CHEMBL4446601)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)N[C@H]1CC[C@H](O)CC1 |r,wU:15.16,wD:18.20,(63.3,-6.31,;64.63,-7.08,;65.97,-6.31,;65.97,-4.77,;67.3,-4,;68.64,-4.76,;69.96,-3.99,;71.3,-4.75,;71.31,-6.3,;69.97,-7.07,;68.64,-6.3,;67.3,-7.08,;72.62,-3.97,;72.61,-2.43,;73.96,-4.73,;75.29,-3.95,;75.27,-2.41,;76.6,-1.63,;77.94,-2.4,;79.27,-1.62,;77.95,-3.94,;76.62,-4.71,)|
Show InChI InChI=1S/C17H20N2O3/c1-22-15-7-2-11-8-12(10-18-16(11)9-15)17(21)19-13-3-5-14(20)6-4-13/h2,7-10,13-14,20H,3-6H2,1H3,(H,19,21)/t13-,14-
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n/an/a 110n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526539
PNG
(CHEMBL4584855)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)N[C@H]1CC[C@](C)(O)CC1 |r,wU:15.16,wD:18.21,(3.36,-7.89,;4.69,-8.66,;6.02,-7.89,;6.03,-6.35,;7.36,-5.58,;8.69,-6.34,;10.02,-5.57,;11.35,-6.33,;11.36,-7.88,;10.03,-8.65,;8.69,-7.89,;7.36,-8.66,;12.68,-5.55,;12.67,-4.01,;14.02,-6.31,;15.35,-5.53,;15.32,-3.99,;16.66,-3.21,;17.99,-3.98,;18.76,-2.64,;19.53,-3.97,;18,-5.52,;16.68,-6.29,)|
Show InChI InChI=1S/C18H22N2O3/c1-18(22)7-5-14(6-8-18)20-17(21)13-9-12-3-4-15(23-2)10-16(12)19-11-13/h3-4,9-11,14,22H,5-8H2,1-2H3,(H,20,21)/t14-,18-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))		BDBM50526537
PNG
(CHEMBL4476594)
Show SMILES Cn1nnnc1N1CCC(CC1)NC(=O)c1cnc2cc(OC(F)(F)F)ccc2c1
Show InChI InChI=1S/C18H18F3N7O2/c1-27-17(24-25-26-27)28-6-4-13(5-7-28)23-16(29)12-8-11-2-3-14(30-18(19,20)21)9-15(11)22-10-12/h2-3,8-10,13H,4-7H2,1H3,(H,23,29)
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n/an/a 120n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
BindingDB Entry DOI: 10.7270/Q2QV3R00
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50574931
PNG
(CHEMBL4851311)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCN(CC1)C(=O)c1ccc(nc1)N1CCN(CCOc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)(=O)C(C)(C)C)CC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
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TBA

Assay Description
Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive lig...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01118
BindingDB Entry DOI: 10.7270/Q2VD739F
More data for this
Ligand-Target Pair
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