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Compile Data Set for Download or QSAR

Found 252 hits with Last Name = 'miller' and Initial = 'g'   
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
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50374091
PNG
(CHEMBL257000)
Show SMILES CC(=O)N1CCc2c(C1)nc(C)n2[C@H]1C[C@@H]2CC[C@H](C1)N2CCCN(C(=O)Nc1ccc(cc1)C(F)(F)F)c1ccccc1 |THB:21:20:14.13.19:17.16|
Show InChI InChI=1S/C33H39F3N6O2/c1-22-37-30-21-39(23(2)43)18-15-31(30)42(22)29-19-27-13-14-28(20-29)40(27)16-6-17-41(26-7-4-3-5-8-26)32(44)38-25-11-9-24(10-12-25)33(34,35)36/h3-5,7-12,27-29H,6,13-21H2,1-2H3,(H,38,44)/t27-,28+,29-
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n/an/a 0.400n/an/an/an/an/an/a



K£mia, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor by [35S]GTP-gamma-S binding assay

Bioorg Med Chem Lett 18: 1498-501 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.058
BindingDB Entry DOI: 10.7270/Q2V125PH
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50502339
PNG
(CHEMBL4452233)
Show SMILES Fc1cc(F)c2NC(=O)[C@H](CCc2c1)NC(=O)c1n[nH]c(Cc2ccccc2)n1 |r|
Show InChI InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIP1 in human neutrophils assessed as inhibition of TNF-alpha/QVD-Oph/RMT5265-stimulated MIP-1 beta mRNA overexpression measured at 21 ...

ACS Med Chem Lett 10: 857-862 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00108
BindingDB Entry DOI: 10.7270/Q2VT1WB8
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50502339
PNG
(CHEMBL4452233)
Show SMILES Fc1cc(F)c2NC(=O)[C@H](CCc2c1)NC(=O)c1n[nH]c(Cc2ccccc2)n1 |r|
Show InChI InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIP1 in human neutrophils assessed as inhibition of TNF-alpha/QVD-Oph/RMT5265-stimulated MIP-1 beta cytokine overproduction measured at...

ACS Med Chem Lett 10: 857-862 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00108
BindingDB Entry DOI: 10.7270/Q2VT1WB8
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50502339
PNG
(CHEMBL4452233)
Show SMILES Fc1cc(F)c2NC(=O)[C@H](CCc2c1)NC(=O)c1n[nH]c(Cc2ccccc2)n1 |r|
Show InChI InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIP1 in human neutrophils assessed as inhibition of TNF-alpha/QVD-Oph/RMT5265-stimulated necroptosis by measuring LDH release measured ...

ACS Med Chem Lett 10: 857-862 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00108
BindingDB Entry DOI: 10.7270/Q2VT1WB8
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50233225
PNG
(CHEMBL4071864)
Show SMILES CN1c2ccccc2OC[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)C1=O |r|
Show InChI InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of pDEST8HisGSTTev-tagged human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated with enzyme for 1 hr ...

ACS Med Chem Lett 10: 857-862 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00108
BindingDB Entry DOI: 10.7270/Q2VT1WB8
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50159507
PNG
(CHEMBL3785703)
Show SMILES CN1c2ccccc2OC[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C1=O |r|
Show InChI InChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of pDEST8HisGSTTev-tagged human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated with enzyme for 1 hr ...

ACS Med Chem Lett 10: 857-862 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00108
BindingDB Entry DOI: 10.7270/Q2VT1WB8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50502339
PNG
(CHEMBL4452233)
Show SMILES Fc1cc(F)c2NC(=O)[C@H](CCc2c1)NC(=O)c1n[nH]c(Cc2ccccc2)n1 |r|
Show InChI InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIP1 in human neutrophils assessed as inhibition of TNF-alpha/QVD-Oph/RMT5265-stimulated necroptosis by measuring cellular ATP levels m...

ACS Med Chem Lett 10: 857-862 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00108
BindingDB Entry DOI: 10.7270/Q2VT1WB8
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50374072
PNG
(CHEMBL272716)
Show SMILES CC(C)c1nnc(C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CCCN(C(=O)Nc1ccc(Cl)cc1)c1ccccc1 |THB:17:16:10.9.15:13.12|
Show InChI InChI=1S/C29H37ClN6O/c1-20(2)28-33-32-21(3)36(28)27-18-25-14-15-26(19-27)34(25)16-7-17-35(24-8-5-4-6-9-24)29(37)31-23-12-10-22(30)11-13-23/h4-6,8-13,20,25-27H,7,14-19H2,1-3H3,(H,31,37)/t25-,26+,27+
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n/an/a 4n/an/an/an/an/an/a



K£mia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells

Bioorg Med Chem Lett 18: 1498-501 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.058
BindingDB Entry DOI: 10.7270/Q2V125PH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50374084
PNG
(CHEMBL257081)
Show SMILES CC(C)c1nnc(C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CCCN(C(=O)Nc1ccc(C)cc1)c1ccccc1 |THB:17:16:10.9.15:13.12|
Show InChI InChI=1S/C30H40N6O/c1-21(2)29-33-32-23(4)36(29)28-19-26-15-16-27(20-28)34(26)17-8-18-35(25-9-6-5-7-10-25)30(37)31-24-13-11-22(3)12-14-24/h5-7,9-14,21,26-28H,8,15-20H2,1-4H3,(H,31,37)/t26-,27+,28+
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K£mia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells

Bioorg Med Chem Lett 18: 1498-501 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.058
BindingDB Entry DOI: 10.7270/Q2V125PH
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50502340
PNG
(CHEMBL4554676)
Show SMILES CN1c2ccccc2CC[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)C1=O |r|
Show InChI InChI=1S/C21H21N5O2/c1-26-17-10-6-5-9-15(17)11-12-16(21(26)28)22-20(27)19-23-18(24-25-19)13-14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3,(H,22,27)(H,23,24,25)/t16-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of pDEST8HisGSTTev-tagged human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated with enzyme for 1 hr ...

ACS Med Chem Lett 10: 857-862 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00108
BindingDB Entry DOI: 10.7270/Q2VT1WB8
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50502339
PNG
(CHEMBL4452233)
Show SMILES Fc1cc(F)c2NC(=O)[C@H](CCc2c1)NC(=O)c1n[nH]c(Cc2ccccc2)n1 |r|
Show InChI InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIP1 in human whole blood assessed as inhibition of TNF-alpha/QVD-Oph/RMT5265-stimulated MIP-1 beta cytokine overproduction incubated f...

ACS Med Chem Lett 10: 857-862 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00108
BindingDB Entry DOI: 10.7270/Q2VT1WB8
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50502339
PNG
(CHEMBL4452233)
Show SMILES Fc1cc(F)c2NC(=O)[C@H](CCc2c1)NC(=O)c1n[nH]c(Cc2ccccc2)n1 |r|
Show InChI InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1
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n/an/a 6.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIP1 in human U937 cells assessed as reduction in necroptosis incubated for 24 hrs by cell titer-glo luminescent cell viability assay

ACS Med Chem Lett 10: 857-862 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00108
BindingDB Entry DOI: 10.7270/Q2VT1WB8
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50502343
PNG
(CHEMBL4453758)
Show SMILES CN1c2c(F)cc(F)cc2CC[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)C1=O |r|
Show InChI InChI=1S/C21H19F2N5O2/c1-28-18-13(10-14(22)11-15(18)23)7-8-16(21(28)30)24-20(29)19-25-17(26-27-19)9-12-5-3-2-4-6-12/h2-6,10-11,16H,7-9H2,1H3,(H,24,29)(H,25,26,27)/t16-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIP1 in human U937 cells assessed as reduction in necroptosis incubated for 24 hrs by cell titer-glo luminescent cell viability assay

ACS Med Chem Lett 10: 857-862 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00108
BindingDB Entry DOI: 10.7270/Q2VT1WB8
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50502339
PNG
(CHEMBL4452233)
Show SMILES Fc1cc(F)c2NC(=O)[C@H](CCc2c1)NC(=O)c1n[nH]c(Cc2ccccc2)n1 |r|
Show InChI InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of pDEST8HisGSTTev-tagged human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated with enzyme for 1 hr ...

ACS Med Chem Lett 10: 857-862 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00108
BindingDB Entry DOI: 10.7270/Q2VT1WB8
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50502343
PNG
(CHEMBL4453758)
Show SMILES CN1c2c(F)cc(F)cc2CC[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)C1=O |r|
Show InChI InChI=1S/C21H19F2N5O2/c1-28-18-13(10-14(22)11-15(18)23)7-8-16(21(28)30)24-20(29)19-25-17(26-27-19)9-12-5-3-2-4-6-12/h2-6,10-11,16H,7-9H2,1H3,(H,24,29)(H,25,26,27)/t16-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of pDEST8HisGSTTev-tagged human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated with enzyme for 1 hr ...

ACS Med Chem Lett 10: 857-862 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00108
BindingDB Entry DOI: 10.7270/Q2VT1WB8
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50233225
PNG
(CHEMBL4071864)
Show SMILES CN1c2ccccc2OC[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)C1=O |r|
Show InChI InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIP1 in human U937 cells assessed as reduction in necroptosis incubated for 24 hrs by cell titer-glo luminescent cell viability assay

ACS Med Chem Lett 10: 857-862 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00108
BindingDB Entry DOI: 10.7270/Q2VT1WB8
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50159507
PNG
(CHEMBL3785703)
Show SMILES CN1c2ccccc2OC[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C1=O |r|
Show InChI InChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
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n/an/a 7.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIP1 in human U937 cells assessed as reduction in necroptosis incubated for 24 hrs by cell titer-glo luminescent cell viability assay

ACS Med Chem Lett 10: 857-862 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00108
BindingDB Entry DOI: 10.7270/Q2VT1WB8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50502340
PNG
(CHEMBL4554676)
Show SMILES CN1c2ccccc2CC[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)C1=O |r|
Show InChI InChI=1S/C21H21N5O2/c1-26-17-10-6-5-9-15(17)11-12-16(21(26)28)22-20(27)19-23-18(24-25-19)13-14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3,(H,22,27)(H,23,24,25)/t16-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIP1 in human U937 cells assessed as reduction in necroptosis incubated for 24 hrs by cell titer-glo luminescent cell viability assay

ACS Med Chem Lett 10: 857-862 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00108
BindingDB Entry DOI: 10.7270/Q2VT1WB8
More data for this
Ligand-Target Pair
Phospholipase D


(Streptomyces chromofuscus)		BDBM123756
PNG
(1-methyl-3-(naphthalen-2-yl)-1H-pyrazolo[3,4-d]pyr...)
Show SMILES Cn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc12
Show InChI InChI=1S/C16H13N5/c1-21-16-13(15(17)18-9-19-16)14(20-21)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H2,17,18,19)
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n/an/a 12n/an/an/an/a8.0n/a



Roxbury Community College



Assay Description
A NaOH stock solution (50 mM) was standardized with KHP then diluted in Millipore water (10-fold serial dilutions) then used to hold the pH constant ...

Chem Biol Drug Des 87: 714-29 (2016)


Article DOI: 10.1111/cbdd.12705
BindingDB Entry DOI: 10.7270/Q2R78D0V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50374080
PNG
(CHEMBL271075)
Show SMILES CC(C)c1nnc(C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CCCN(C(=O)Nc1cccc(Cl)c1)c1ccccc1 |THB:17:16:10.9.15:13.12|
Show InChI InChI=1S/C29H37ClN6O/c1-20(2)28-33-32-21(3)36(28)27-18-25-13-14-26(19-27)34(25)15-8-16-35(24-11-5-4-6-12-24)29(37)31-23-10-7-9-22(30)17-23/h4-7,9-12,17,20,25-27H,8,13-16,18-19H2,1-3H3,(H,31,37)/t25-,26+,27+
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n/an/a 15n/an/an/an/an/an/a



K£mia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells

Bioorg Med Chem Lett 18: 1498-501 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.058
BindingDB Entry DOI: 10.7270/Q2V125PH
More data for this
Ligand-Target Pair
Phospholipase D


(Streptomyces chromofuscus)		BDBM123754
PNG
(1-methyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyr...)
Show SMILES Cn1nc(-c2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C16H13N5/c1-21-16-13(15(17)18-9-19-16)14(20-21)12-8-4-6-10-5-2-3-7-11(10)12/h2-9H,1H3,(H2,17,18,19)
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n/an/a 20n/an/an/an/a8.0n/a



Roxbury Community College



Assay Description
A NaOH stock solution (50 mM) was standardized with KHP then diluted in Millipore water (10-fold serial dilutions) then used to hold the pH constant ...

Chem Biol Drug Des 87: 714-29 (2016)


Article DOI: 10.1111/cbdd.12705
BindingDB Entry DOI: 10.7270/Q2R78D0V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50374087
PNG
(CHEMBL272490)
Show SMILES CC(C)c1nnc(C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CCCN(C(=O)Nc1ccccc1)c1ccccc1 |THB:17:16:10.9.15:13.12|
Show InChI InChI=1S/C29H38N6O/c1-21(2)28-32-31-22(3)35(28)27-19-25-15-16-26(20-27)33(25)17-10-18-34(24-13-8-5-9-14-24)29(36)30-23-11-6-4-7-12-23/h4-9,11-14,21,25-27H,10,15-20H2,1-3H3,(H,30,36)/t25-,26+,27+
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n/an/a 20n/an/an/an/an/an/a



K£mia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells

Bioorg Med Chem Lett 18: 1498-501 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.058
BindingDB Entry DOI: 10.7270/Q2V125PH
More data for this
Ligand-Target Pair
Phospholipase D


(Streptomyces chromofuscus)		BDBM50345704
PNG
(1-(tert-butyl)-3-(naphthalen-2-yl)-1H-pyrazolo[3,4...)
Show SMILES CC(C)(C)n1nc(-c2ccc3ccccc3c2)c2c(N)ncnc12
Show InChI InChI=1S/C19H19N5/c1-19(2,3)24-18-15(17(20)21-11-22-18)16(23-24)14-9-8-12-6-4-5-7-13(12)10-14/h4-11H,1-3H3,(H2,20,21,22)
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n/an/a 25n/an/an/an/a8.0n/a



Roxbury Community College



Assay Description
A NaOH stock solution (50 mM) was standardized with KHP then diluted in Millipore water (10-fold serial dilutions) then used to hold the pH constant ...

Chem Biol Drug Des 87: 714-29 (2016)


Article DOI: 10.1111/cbdd.12705
BindingDB Entry DOI: 10.7270/Q2R78D0V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50374082
PNG
(CHEMBL402242)
Show SMILES COc1ccc(NC(=O)N(CCCN2[C@H]3CC[C@@H]2C[C@@H](C3)n2c(C)nnc2C(C)C)c2ccccc2)cc1 |THB:12:13:20.19.18:16.15|
Show InChI InChI=1S/C30H40N6O2/c1-21(2)29-33-32-22(3)36(29)27-19-25-13-14-26(20-27)34(25)17-8-18-35(24-9-6-5-7-10-24)30(37)31-23-11-15-28(38-4)16-12-23/h5-7,9-12,15-16,21,25-27H,8,13-14,17-20H2,1-4H3,(H,31,37)/t25-,26+,27+
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n/an/a 27n/an/an/an/an/an/a



K£mia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells

Bioorg Med Chem Lett 18: 1498-501 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.058
BindingDB Entry DOI: 10.7270/Q2V125PH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50374074
PNG
(CHEMBL257728)
Show SMILES CC(C)c1nnc(C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CCCN(C(=O)Nc1cccc(C)c1)c1ccccc1 |THB:17:16:10.9.15:13.12|
Show InChI InChI=1S/C30H40N6O/c1-21(2)29-33-32-23(4)36(29)28-19-26-14-15-27(20-28)34(26)16-9-17-35(25-12-6-5-7-13-25)30(37)31-24-11-8-10-22(3)18-24/h5-8,10-13,18,21,26-28H,9,14-17,19-20H2,1-4H3,(H,31,37)/t26-,27+,28+
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n/an/a 29n/an/an/an/an/an/a



K£mia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells

Bioorg Med Chem Lett 18: 1498-501 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.058
BindingDB Entry DOI: 10.7270/Q2V125PH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50374090
PNG
(CHEMBL256584)
Show SMILES CC(C)c1nnc(C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CCCN(C(=O)NC1CCCCC1)c1ccccc1 |THB:17:16:10.9.15:13.12|
Show InChI InChI=1S/C29H44N6O/c1-21(2)28-32-31-22(3)35(28)27-19-25-15-16-26(20-27)33(25)17-10-18-34(24-13-8-5-9-14-24)29(36)30-23-11-6-4-7-12-23/h5,8-9,13-14,21,23,25-27H,4,6-7,10-12,15-20H2,1-3H3,(H,30,36)/t25-,26+,27+
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n/an/a 31n/an/an/an/an/an/a



K£mia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells

Bioorg Med Chem Lett 18: 1498-501 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.058
BindingDB Entry DOI: 10.7270/Q2V125PH
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50159512
PNG
(CHEMBL3786293)
Show SMILES O=C(N[C@H]1COc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1 |r|
Show InChI InChI=1S/C20H17N3O4/c24-19(16-11-14(27-23-16)10-13-6-2-1-3-7-13)22-17-12-26-18-9-5-4-8-15(18)21-20(17)25/h1-9,11,17H,10,12H2,(H,21,25)(H,22,24)/t17-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of pDEST8HisGSTTev-tagged human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated with enzyme for 1 hr ...

ACS Med Chem Lett 10: 857-862 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00108
BindingDB Entry DOI: 10.7270/Q2VT1WB8
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50502341
PNG
(CHEMBL4068352)
Show SMILES O=C(N[C@H]1COc2ccccc2NC1=O)c1n[nH]c(Cc2ccccc2)n1 |r|
Show InChI InChI=1S/C19H17N5O3/c25-18-14(11-27-15-9-5-4-8-13(15)20-18)21-19(26)17-22-16(23-24-17)10-12-6-2-1-3-7-12/h1-9,14H,10-11H2,(H,20,25)(H,21,26)(H,22,23,24)/t14-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of pDEST8HisGSTTev-tagged human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated with enzyme for 1 hr ...

ACS Med Chem Lett 10: 857-862 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00108
BindingDB Entry DOI: 10.7270/Q2VT1WB8
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50374078
PNG
(CHEMBL272064)
Show SMILES CC(C)c1nnc(C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CCCN(C(=O)Nc1cccc(Cl)c1Cl)c1ccccc1 |THB:17:16:10.9.15:13.12|
Show InChI InChI=1S/C29H36Cl2N6O/c1-19(2)28-34-33-20(3)37(28)24-17-22-13-14-23(18-24)35(22)15-8-16-36(21-9-5-4-6-10-21)29(38)32-26-12-7-11-25(30)27(26)31/h4-7,9-12,19,22-24H,8,13-18H2,1-3H3,(H,32,38)/t22-,23+,24+
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n/an/a 48n/an/an/an/an/an/a



K£mia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells

Bioorg Med Chem Lett 18: 1498-501 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.058
BindingDB Entry DOI: 10.7270/Q2V125PH
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50502342
PNG
(CHEMBL4470945)
Show SMILES O=C(N[C@H]1CCc2ccccc2NC1=O)c1n[nH]c(Cc2ccccc2)n1 |r|
Show InChI InChI=1S/C20H19N5O2/c26-19-16(11-10-14-8-4-5-9-15(14)21-19)22-20(27)18-23-17(24-25-18)12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,21,26)(H,22,27)(H,23,24,25)/t16-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of pDEST8HisGSTTev-tagged human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated with enzyme for 1 hr ...

ACS Med Chem Lett 10: 857-862 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00108
BindingDB Entry DOI: 10.7270/Q2VT1WB8
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50374073
PNG
(CHEMBL255854)
Show SMILES COc1cccc(NC(=O)N(CCCN2[C@H]3CC[C@@H]2C[C@@H](C3)n2c(C)nnc2C(C)C)c2ccccc2)c1 |THB:13:14:21.20.19:17.16|
Show InChI InChI=1S/C30H40N6O2/c1-21(2)29-33-32-22(3)36(29)27-19-25-14-15-26(20-27)34(25)16-9-17-35(24-11-6-5-7-12-24)30(37)31-23-10-8-13-28(18-23)38-4/h5-8,10-13,18,21,25-27H,9,14-17,19-20H2,1-4H3,(H,31,37)/t25-,26+,27+
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n/an/a 53n/an/an/an/an/an/a



K£mia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells

Bioorg Med Chem Lett 18: 1498-501 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.058
BindingDB Entry DOI: 10.7270/Q2V125PH
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50502342
PNG
(CHEMBL4470945)
Show SMILES O=C(N[C@H]1CCc2ccccc2NC1=O)c1n[nH]c(Cc2ccccc2)n1 |r|
Show InChI InChI=1S/C20H19N5O2/c26-19-16(11-10-14-8-4-5-9-15(14)21-19)22-20(27)18-23-17(24-25-18)12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,21,26)(H,22,27)(H,23,24,25)/t16-/m0/s1
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n/an/a 63n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIP1 in human U937 cells assessed as reduction in necroptosis incubated for 24 hrs by cell titer-glo luminescent cell viability assay

ACS Med Chem Lett 10: 857-862 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00108
BindingDB Entry DOI: 10.7270/Q2VT1WB8
More data for this
Ligand-Target Pair
Phospholipase D


(Streptomyces chromofuscus)		BDBM50229961
PNG
(1-(1,1-dimethylethyl)-3-(1-naphthalenyl)-1H-pyrazo...)
Show SMILES CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C19H19N5/c1-19(2,3)24-18-15(17(20)21-11-22-18)16(23-24)14-10-6-8-12-7-4-5-9-13(12)14/h4-11H,1-3H3,(H2,20,21,22)
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n/an/a 65n/an/an/an/a8.0n/a



Roxbury Community College



Assay Description
A NaOH stock solution (50 mM) was standardized with KHP then diluted in Millipore water (10-fold serial dilutions) then used to hold the pH constant ...

Chem Biol Drug Des 87: 714-29 (2016)


Article DOI: 10.1111/cbdd.12705
BindingDB Entry DOI: 10.7270/Q2R78D0V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
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n/an/a 72n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00933
BindingDB Entry DOI: 10.7270/Q2PR80VN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
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n/an/a 77n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00933
BindingDB Entry DOI: 10.7270/Q2PR80VN
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50374089
PNG
(CHEMBL272556)
Show SMILES CC(C)c1nnc(C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CCCN(C(=O)NC1CCCC1)c1ccccc1 |THB:17:16:10.9.15:13.12|
Show InChI InChI=1S/C28H42N6O/c1-20(2)27-31-30-21(3)34(27)26-18-24-14-15-25(19-26)32(24)16-9-17-33(23-12-5-4-6-13-23)28(35)29-22-10-7-8-11-22/h4-6,12-13,20,22,24-26H,7-11,14-19H2,1-3H3,(H,29,35)/t24-,25+,26+
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n/an/a 78n/an/an/an/an/an/a



K£mia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells

Bioorg Med Chem Lett 18: 1498-501 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.058
BindingDB Entry DOI: 10.7270/Q2V125PH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50374075
PNG
(CHEMBL402776)
Show SMILES CC(C)NC(=O)N(CCCN1[C@H]2CC[C@@H]1C[C@@H](C2)n1c(C)nnc1C(C)C)c1ccccc1 |THB:9:10:17.16.15:13.12|
Show InChI InChI=1S/C26H40N6O/c1-18(2)25-29-28-20(5)32(25)24-16-22-12-13-23(17-24)30(22)14-9-15-31(26(33)27-19(3)4)21-10-7-6-8-11-21/h6-8,10-11,18-19,22-24H,9,12-17H2,1-5H3,(H,27,33)/t22-,23+,24+
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n/an/a 96n/an/an/an/an/an/a



K£mia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells

Bioorg Med Chem Lett 18: 1498-501 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.058
BindingDB Entry DOI: 10.7270/Q2V125PH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50374081
PNG
(CHEMBL271076)
Show SMILES CC(C)c1nnc(C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CCCN(C(=O)Nc1ccccc1Cl)c1ccccc1 |THB:17:16:10.9.15:13.12|
Show InChI InChI=1S/C29H37ClN6O/c1-20(2)28-33-32-21(3)36(28)25-18-23-14-15-24(19-25)34(23)16-9-17-35(22-10-5-4-6-11-22)29(37)31-27-13-8-7-12-26(27)30/h4-8,10-13,20,23-25H,9,14-19H2,1-3H3,(H,31,37)/t23-,24+,25+
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n/an/a 100n/an/an/an/an/an/a



K£mia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells

Bioorg Med Chem Lett 18: 1498-501 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.058
BindingDB Entry DOI: 10.7270/Q2V125PH
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50502341
PNG
(CHEMBL4068352)
Show SMILES O=C(N[C@H]1COc2ccccc2NC1=O)c1n[nH]c(Cc2ccccc2)n1 |r|
Show InChI InChI=1S/C19H17N5O3/c25-18-14(11-27-15-9-5-4-8-13(15)20-18)21-19(26)17-22-16(23-24-17)10-12-6-2-1-3-7-12/h1-9,14H,10-11H2,(H,20,25)(H,21,26)(H,22,23,24)/t14-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIP1 in human U937 cells assessed as reduction in necroptosis incubated for 24 hrs by cell titer-glo luminescent cell viability assay

ACS Med Chem Lett 10: 857-862 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00108
BindingDB Entry DOI: 10.7270/Q2VT1WB8
More data for this
Ligand-Target Pair
Phospholipase D


(Streptomyces chromofuscus)		BDBM178081
PNG
(3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine (17))
Show SMILES Nc1ncnc2[nH]nc(-c3ccccc3)c12
Show InChI InChI=1S/C11H9N5/c12-10-8-9(7-4-2-1-3-5-7)15-16-11(8)14-6-13-10/h1-6H,(H3,12,13,14,15,16)
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n/an/a 105n/an/an/an/a8.0n/a



Roxbury Community College



Assay Description
A NaOH stock solution (50 mM) was standardized with KHP then diluted in Millipore water (10-fold serial dilutions) then used to hold the pH constant ...

Chem Biol Drug Des 87: 714-29 (2016)


Article DOI: 10.1111/cbdd.12705
BindingDB Entry DOI: 10.7270/Q2R78D0V
More data for this
Ligand-Target Pair
Phospholipase D


(Streptomyces chromofuscus)		BDBM178082
PNG
(3-(naphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-...)
Show SMILES Nc1ncnc2[nH]nc(-c3ccc4ccccc4c3)c12
Show InChI InChI=1S/C15H11N5/c16-14-12-13(19-20-15(12)18-8-17-14)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H3,16,17,18,19,20)
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n/an/a 120n/an/an/an/a8.0n/a



Roxbury Community College



Assay Description
A NaOH stock solution (50 mM) was standardized with KHP then diluted in Millipore water (10-fold serial dilutions) then used to hold the pH constant ...

Chem Biol Drug Des 87: 714-29 (2016)


Article DOI: 10.1111/cbdd.12705
BindingDB Entry DOI: 10.7270/Q2R78D0V
More data for this
Ligand-Target Pair
Phospholipase D


(Streptomyces chromofuscus)		BDBM123755
PNG
(1-methyl-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-am...)
Show SMILES Cn1nc(-c2ccccc2)c2c(N)ncnc12
Show InChI InChI=1S/C12H11N5/c1-17-12-9(11(13)14-7-15-12)10(16-17)8-5-3-2-4-6-8/h2-7H,1H3,(H2,13,14,15)
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n/an/a 120n/an/an/an/a8.0n/a



Roxbury Community College



Assay Description
A NaOH stock solution (50 mM) was standardized with KHP then diluted in Millipore water (10-fold serial dilutions) then used to hold the pH constant ...

Chem Biol Drug Des 87: 714-29 (2016)


Article DOI: 10.1111/cbdd.12705
BindingDB Entry DOI: 10.7270/Q2R78D0V
More data for this
Ligand-Target Pair
Phospholipase D


(Streptomyces chromofuscus)		BDBM123745
PNG
(1-(4-methoxyphenyl)-3-(naphthalen-1-yl)-1H-pyrazol...)
Show SMILES COc1ccc(cc1)-n1nc(-c2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C22H17N5O/c1-28-16-11-9-15(10-12-16)27-22-19(21(23)24-13-25-22)20(26-27)18-8-4-6-14-5-2-3-7-17(14)18/h2-13H,1H3,(H2,23,24,25)
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n/an/a 125n/an/an/an/a8.0n/a



Roxbury Community College



Assay Description
A NaOH stock solution (50 mM) was standardized with KHP then diluted in Millipore water (10-fold serial dilutions) then used to hold the pH constant ...

Chem Biol Drug Des 87: 714-29 (2016)


Article DOI: 10.1111/cbdd.12705
BindingDB Entry DOI: 10.7270/Q2R78D0V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50582040
PNG
(CHEMBL5083660)
Show SMILES CN(C)CCN1CCC(CC1)n1nnc(C)c1-c1cccc(Oc2cc(C)cc(C)c2)n1
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n/an/a 137n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00933
BindingDB Entry DOI: 10.7270/Q2PR80VN
More data for this
Ligand-Target Pair
Phospholipase D


(Streptomyces chromofuscus)		BDBM123746
PNG
(1-(4-methoxyphenyl)-3-phenyl-1H-pyrazolo[3,4-d]pyr...)
Show SMILES COc1ccc(cc1)-n1nc(-c2ccccc2)c2c(N)ncnc12
Show InChI InChI=1S/C18H15N5O/c1-24-14-9-7-13(8-10-14)23-18-15(17(19)20-11-21-18)16(22-23)12-5-3-2-4-6-12/h2-11H,1H3,(H2,19,20,21)
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n/an/a 150n/an/an/an/a8.0n/a



Roxbury Community College



Assay Description
A NaOH stock solution (50 mM) was standardized with KHP then diluted in Millipore water (10-fold serial dilutions) then used to hold the pH constant ...

Chem Biol Drug Des 87: 714-29 (2016)


Article DOI: 10.1111/cbdd.12705
BindingDB Entry DOI: 10.7270/Q2R78D0V
More data for this
Ligand-Target Pair
Phospholipase D


(Streptomyces chromofuscus)		BDBM123757
PNG
(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine (...)
Show SMILES Cc1nn(C)c2ncnc(N)c12
Show InChI InChI=1S/C7H9N5/c1-4-5-6(8)9-3-10-7(5)12(2)11-4/h3H,1-2H3,(H2,8,9,10)
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n/an/a 150n/an/an/an/a8.0n/a



Roxbury Community College



Assay Description
A NaOH stock solution (50 mM) was standardized with KHP then diluted in Millipore water (10-fold serial dilutions) then used to hold the pH constant ...

Chem Biol Drug Des 87: 714-29 (2016)


Article DOI: 10.1111/cbdd.12705
BindingDB Entry DOI: 10.7270/Q2R78D0V
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50159512
PNG
(CHEMBL3786293)
Show SMILES O=C(N[C@H]1COc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1 |r|
Show InChI InChI=1S/C20H17N3O4/c24-19(16-11-14(27-23-16)10-13-6-2-1-3-7-13)22-17-12-26-18-9-5-4-8-15(18)21-20(17)25/h1-9,11,17H,10,12H2,(H,21,25)(H,22,24)/t17-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIP1 in human U937 cells assessed as reduction in necroptosis incubated for 24 hrs by cell titer-glo luminescent cell viability assay

ACS Med Chem Lett 10: 857-862 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00108
BindingDB Entry DOI: 10.7270/Q2VT1WB8
More data for this
Ligand-Target Pair
Phospholipase D


(Streptomyces chromofuscus)		BDBM123747
PNG
(1-(tert-butyl)-3-phenyl-1H-pyrazolo[3,4-d]pyrimidi...)
Show SMILES CC(C)(C)n1nc(-c2ccccc2)c2c(N)ncnc12
Show InChI InChI=1S/C15H17N5/c1-15(2,3)20-14-11(13(16)17-9-18-14)12(19-20)10-7-5-4-6-8-10/h4-9H,1-3H3,(H2,16,17,18)
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n/an/a 250n/an/an/an/a8.0n/a



Roxbury Community College



Assay Description
A NaOH stock solution (50 mM) was standardized with KHP then diluted in Millipore water (10-fold serial dilutions) then used to hold the pH constant ...

Chem Biol Drug Des 87: 714-29 (2016)


Article DOI: 10.1111/cbdd.12705
BindingDB Entry DOI: 10.7270/Q2R78D0V
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50374088
PNG
(CHEMBL411640)
Show SMILES CCCNC(=O)N(CCCN1[C@H]2CC[C@@H]1C[C@@H](C2)n1c(C)nnc1C(C)C)c1ccccc1 |THB:9:10:17.16.15:13.12|
Show InChI InChI=1S/C26H40N6O/c1-5-14-27-26(33)31(21-10-7-6-8-11-21)16-9-15-30-22-12-13-23(30)18-24(17-22)32-20(4)28-29-25(32)19(2)3/h6-8,10-11,19,22-24H,5,9,12-18H2,1-4H3,(H,27,33)/t22-,23+,24+
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n/an/a 271n/an/an/an/an/an/a



K£mia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells

Bioorg Med Chem Lett 18: 1498-501 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.058
BindingDB Entry DOI: 10.7270/Q2V125PH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50374085
PNG
(CHEMBL405634)
Show SMILES CC(C)c1nnc(C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CCCN(C(=O)Nc1ccccc1C)c1ccccc1 |THB:17:16:10.9.15:13.12|
Show InChI InChI=1S/C30H40N6O/c1-21(2)29-33-32-23(4)36(29)27-19-25-15-16-26(20-27)34(25)17-10-18-35(24-12-6-5-7-13-24)30(37)31-28-14-9-8-11-22(28)3/h5-9,11-14,21,25-27H,10,15-20H2,1-4H3,(H,31,37)/t25-,26+,27+
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n/an/a 271n/an/an/an/an/an/a



K£mia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1beta from human recombinant CCR5 receptor expressed in CHOK1 cells

Bioorg Med Chem Lett 18: 1498-501 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.058
BindingDB Entry DOI: 10.7270/Q2V125PH
More data for this
Ligand-Target Pair
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