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Compile Data Set for Download or QSAR

Found 448 hits with Last Name = 'hong' and Initial = 'vs'   
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
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50401333
PNG
(CHEMBL1230584)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)
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 0.200n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity at recombinant Hsp90alpha incubated for 16 hrs by fluorescence polarization competition assay

J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM20800
PNG
(2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...)
Show SMILES COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
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 1.70n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity at recombinant Hsp90alpha incubated for 16 hrs by fluorescence polarization competition assay

J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Endoplasmin


(Homo sapiens (Human))		BDBM50401333
PNG
(CHEMBL1230584)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)
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 61n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity at Grp94 incubated for 16 hrs by fluorescence polarization competition assay

J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))		BDBM50401333
PNG
(CHEMBL1230584)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)
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 255n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity at TRAP1 incubated for 16 hrs by fluorescence polarization competition assay

J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50451322
PNG
(CHEMBL4210026)
Show SMILES [H][C@]1(CCCN(C1)C(=O)[C@H]1C[C@@H](N)[C@@H](O)C1)C(O)(CCCNC(=O)OC)c1cccc(Cl)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C18H21N3O/c1-20-11-4-6-14(20)10-13-22-19-18-15-7-2-3-8-16(15)21-12-5-9-17(18)21/h2-3,5,7-9,12,14H,4,6,10-11,13H2,1H3/b19-18+
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n/an/a 0.300n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro...

Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50451338
PNG
(CHEMBL4207673)
Show SMILES [H][C@]1(CCCN(C1)C(=O)[C@@H]1CC[C@@H](C1)NC)C(O)(CCCNC(=O)OC)c1cccc(Cl)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C32H44ClN3O4/c1-4-22-9-5-10-23(19-22)29-27(12-6-13-28(29)33)32(39,16-8-17-35-31(38)40-3)25-11-7-18-36(21-25)30(37)24-14-15-26(20-24)34-2/h5-6,9-10,12-13,19,24-26,34,39H,4,7-8,11,14-18,20-21H2,1-3H3,(H,35,38)/t24-,25-,26+,32?/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro...

Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50451337
PNG
(CHEMBL4204601)
Show SMILES [H][C@]1(CCCN(C1)C(=O)[C@@H]1CC[C@H](N)C1)C(O)(CCCNC(=O)OC)c1cccc(F)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C31H42FN3O4/c1-3-21-8-4-9-22(18-21)28-26(11-5-12-27(28)32)31(38,15-7-16-34-30(37)39-2)24-10-6-17-35(20-24)29(36)23-13-14-25(33)19-23/h4-5,8-9,11-12,18,23-25,38H,3,6-7,10,13-17,19-20,33H2,1-2H3,(H,34,37)/t23-,24-,25+,31?/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro...

Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50401335
PNG
(CHEMBL2205798)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCO)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C18H18ClN5O2/c1-10-7-21-13(11(2)15(10)26-3)9-24-8-12(5-4-6-25)14-16(19)22-18(20)23-17(14)24/h7-8,25H,6,9H2,1-3H3,(H2,20,22,23)
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n/an/a 0.700n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha

J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50042863
PNG
(CHEMBL3354513)
Show SMILES Fc1cccc(F)c1-c1nc(cs1)C(=O)Nc1cnccc1OC1CCNCC1
Show InChI InChI=1S/C20H18F2N4O2S/c21-13-2-1-3-14(22)18(13)20-26-16(11-29-20)19(27)25-15-10-24-9-6-17(15)28-12-4-7-23-8-5-12/h1-3,6,9-12,23H,4-5,7-8H2,(H,25,27)
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n/an/a 1n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)

Bioorg Med Chem Lett 25: 474-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.041
BindingDB Entry DOI: 10.7270/Q2VQ34BW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50042864
PNG
(CHEMBL3354514)
Show SMILES Fc1cccc(F)c1-c1nc(cs1)C(=O)Nc1cnccc1OC1CCCCC1
Show InChI InChI=1S/C21H19F2N3O2S/c22-14-7-4-8-15(23)19(14)21-26-17(12-29-21)20(27)25-16-11-24-10-9-18(16)28-13-5-2-1-3-6-13/h4,7-13H,1-3,5-6H2,(H,25,27)
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n/an/a 1n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)

Bioorg Med Chem Lett 25: 474-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.041
BindingDB Entry DOI: 10.7270/Q2VQ34BW
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50451325
PNG
(CHEMBL4202424)
Show SMILES [H][C@]1(CCCN(C1)C(=O)CCCN)C(O)(CCCNC(=O)OC)c1cccc(F)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C13H15N3OS/c1-15(2)7-8-17-14-12-10-4-3-6-16(10)11-5-9-18-13(11)12/h3-6,9H,7-8H2,1-2H3/b14-12-
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro...

Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50572947
PNG
(CHEMBL4871014)
Show SMILES C[C@H](N1C2CCC1CC(C2)C(O)=O)c1ccc2ccc(O[C@H]3CC[C@H](CC3)C(F)(F)F)c(c2c1)C(F)(F)F |r,wU:21.22,24.29,1.0,(69.55,-51.11,;69.5,-49.57,;70.79,-48.72,;72.16,-49.41,;72.75,-48.34,;72.21,-47.11,;70.69,-47.18,;71.98,-46.34,;73.36,-47.03,;73.44,-48.57,;74.65,-46.19,;74.56,-44.65,;76.02,-46.88,;68.17,-48.8,;68.16,-47.25,;66.82,-46.49,;65.5,-47.27,;64.16,-46.5,;62.83,-47.27,;62.83,-48.82,;61.5,-49.59,;60.16,-48.82,;58.84,-49.58,;57.5,-48.8,;57.51,-47.26,;58.85,-46.5,;60.17,-47.27,;56.18,-46.48,;56.19,-44.94,;54.84,-47.25,;54.83,-45.71,;64.17,-49.59,;65.5,-48.81,;66.84,-49.58,;64.17,-51.13,;62.84,-51.9,;65.51,-51.9,;64.16,-52.66,)|
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human ATX assessed as reduction in LPA formation using FS-3 as substrate preincubated for 30 mins followed by substrate addition and me...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00211
BindingDB Entry DOI: 10.7270/Q2Q81HVP
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50451321
PNG
(CHEMBL4211388)
Show SMILES [H][C@]1(CCCN(C1)C(=O)CCCNC)C(O)(CCCNC(=O)OC)c1cccc(Cl)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C20H21N3OS/c1-15-14-25-20-18(17-9-6-10-23(17)19(15)20)21-24-12-11-22(2)13-16-7-4-3-5-8-16/h3-10,14H,11-13H2,1-2H3/b21-18-
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro...

Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))		BDBM50042871
PNG
(CHEMBL3354521)
Show SMILES Fc1cccc(F)c1-c1cccc(n1)C(=O)Nc1cnccc1OC1CCNCC1
Show InChI InChI=1S/C22H20F2N4O2/c23-15-3-1-4-16(24)21(15)17-5-2-6-18(27-17)22(29)28-19-13-26-12-9-20(19)30-14-7-10-25-11-8-14/h1-6,9,12-14,25H,7-8,10-11H2,(H,28,29)
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n/an/a 1n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of PIM3 (unknown origin)

Bioorg Med Chem Lett 25: 474-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.041
BindingDB Entry DOI: 10.7270/Q2VQ34BW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))		BDBM50042868
PNG
(CHEMBL3354518)
Show SMILES Nc1sc(nc1C(=O)Nc1cnccc1O[C@H]1CCNC1)-c1c(F)cccc1F |r|
Show InChI InChI=1S/C19H17F2N5O2S/c20-11-2-1-3-12(21)15(11)19-26-16(17(22)29-19)18(27)25-13-9-24-7-5-14(13)28-10-4-6-23-8-10/h1-3,5,7,9-10,23H,4,6,8,22H2,(H,25,27)/t10-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of PIM3 (unknown origin)

Bioorg Med Chem Lett 25: 474-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.041
BindingDB Entry DOI: 10.7270/Q2VQ34BW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))		BDBM50042863
PNG
(CHEMBL3354513)
Show SMILES Fc1cccc(F)c1-c1nc(cs1)C(=O)Nc1cnccc1OC1CCNCC1
Show InChI InChI=1S/C20H18F2N4O2S/c21-13-2-1-3-14(22)18(13)20-26-16(11-29-20)19(27)25-15-10-24-9-6-17(15)28-12-4-7-23-8-5-12/h1-3,6,9-12,23H,4-5,7-8H2,(H,25,27)
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n/an/a 1n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of PIM3 (unknown origin)

Bioorg Med Chem Lett 25: 474-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.041
BindingDB Entry DOI: 10.7270/Q2VQ34BW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50042866
PNG
(CHEMBL3354516)
Show SMILES Fc1cccc(F)c1-c1nc(cs1)C(=O)Nc1cnccc1OCC1CCOCC1
Show InChI InChI=1S/C21H19F2N3O3S/c22-14-2-1-3-15(23)19(14)21-26-17(12-30-21)20(27)25-16-10-24-7-4-18(16)29-11-13-5-8-28-9-6-13/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,25,27)
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n/an/a 1n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)

Bioorg Med Chem Lett 25: 474-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.041
BindingDB Entry DOI: 10.7270/Q2VQ34BW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50042867
PNG
(CHEMBL3354517)
Show SMILES O[C@H]1CC[C@@H](CC1)Oc1ccncc1NC(=O)c1csc(n1)-c1c(F)cccc1F |r,wU:4.7,wD:1.0,(22.36,-34.59,;21.11,-33.68,;21.28,-32.14,;20.03,-31.23,;18.63,-31.87,;18.46,-33.4,;19.7,-34.3,;17.39,-30.97,;17.55,-29.44,;18.95,-28.81,;19.11,-27.27,;17.85,-26.37,;16.45,-27.01,;16.3,-28.53,;14.9,-29.16,;13.65,-28.26,;13.8,-26.73,;12.24,-28.89,;10.91,-28.13,;9.77,-29.16,;10.4,-30.57,;11.93,-30.4,;9.63,-31.9,;10.41,-33.23,;11.95,-33.23,;9.64,-34.58,;8.09,-34.58,;7.32,-33.24,;8.1,-31.91,;7.33,-30.57,)|
Show InChI InChI=1S/C21H19F2N3O3S/c22-14-2-1-3-15(23)19(14)21-26-17(11-30-21)20(28)25-16-10-24-9-8-18(16)29-13-6-4-12(27)5-7-13/h1-3,8-13,27H,4-7H2,(H,25,28)/t12-,13-
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n/an/a 1n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)

Bioorg Med Chem Lett 25: 474-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.041
BindingDB Entry DOI: 10.7270/Q2VQ34BW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50042868
PNG
(CHEMBL3354518)
Show SMILES Nc1sc(nc1C(=O)Nc1cnccc1O[C@H]1CCNC1)-c1c(F)cccc1F |r|
Show InChI InChI=1S/C19H17F2N5O2S/c20-11-2-1-3-12(21)15(11)19-26-16(17(22)29-19)18(27)25-13-9-24-7-5-14(13)28-10-4-6-23-8-10/h1-3,5,7,9-10,23H,4,6,8,22H2,(H,25,27)/t10-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)

Bioorg Med Chem Lett 25: 474-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.041
BindingDB Entry DOI: 10.7270/Q2VQ34BW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))		BDBM50042868
PNG
(CHEMBL3354518)
Show SMILES Nc1sc(nc1C(=O)Nc1cnccc1O[C@H]1CCNC1)-c1c(F)cccc1F |r|
Show InChI InChI=1S/C19H17F2N5O2S/c20-11-2-1-3-12(21)15(11)19-26-16(17(22)29-19)18(27)25-13-9-24-7-5-14(13)28-10-4-6-23-8-10/h1-3,5,7,9-10,23H,4,6,8,22H2,(H,25,27)/t10-/m0/s1
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Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of PIM2 (unknown origin)

Bioorg Med Chem Lett 25: 474-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.041
BindingDB Entry DOI: 10.7270/Q2VQ34BW
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50401336
PNG
(CHEMBL2205245)
Show SMILES COc1c(C)cnc(Cn2cc(C#C)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C17H16ClN5O/c1-5-11-7-23(16-13(11)15(18)21-17(19)22-16)8-12-10(3)14(24-4)9(2)6-20-12/h1,6-7H,8H2,2-4H3,(H2,19,21,22)
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Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha

J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50401333
PNG
(CHEMBL1230584)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)
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n/an/a 1.10n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha

J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50451314
PNG
(CHEMBL4207648)
Show SMILES [H][C@]1(CCCN(C1)C(=O)CCCNC)C(O)(CCCNC(=O)OC)c1cccc(F)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C15H16ClN3O/c1-18(2)8-9-20-17-15-12-10-11(16)5-6-13(12)19-7-3-4-14(15)19/h3-7,10H,8-9H2,1-2H3/b17-15+
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n/an/a 1.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro...

Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50451334
PNG
(CHEMBL4213138)
Show SMILES [H][C@]1(CCCN(C1)C(=O)C[C@H](O)CN)C(O)(CCCNC(=O)OC)c1cccc(F)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C29H40FN3O5/c1-3-20-8-4-9-21(16-20)27-24(11-5-12-25(27)30)29(37,13-7-14-32-28(36)38-2)22-10-6-15-33(19-22)26(35)17-23(34)18-31/h4-5,8-9,11-12,16,22-23,34,37H,3,6-7,10,13-15,17-19,31H2,1-2H3,(H,32,36)/t22-,23+,29?/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro...

Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50572945
PNG
(CHEMBL4850429)
Show SMILES C[C@H](N1C2CCC1CC(C2)C(O)=O)c1ccc2ccc(O[C@@H]3CC[C@H](C)CC3)c(c2c1)C(F)(F)F |r,wU:21.22,24.26,1.0,(16.92,-51.39,;16.87,-49.85,;18.15,-49,;19.53,-49.7,;20.11,-48.63,;19.58,-47.39,;18.06,-47.47,;19.35,-46.63,;20.73,-47.32,;20.81,-48.86,;22.01,-46.48,;21.93,-44.94,;23.39,-47.17,;15.54,-49.09,;15.53,-47.54,;14.19,-46.78,;12.87,-47.55,;11.53,-46.79,;10.2,-47.56,;10.2,-49.1,;8.86,-49.87,;7.53,-49.1,;7.54,-47.55,;6.22,-46.78,;4.88,-47.55,;3.55,-46.77,;4.87,-49.09,;6.21,-49.87,;11.53,-49.88,;12.87,-49.1,;14.2,-49.86,;11.54,-51.42,;10.21,-52.19,;12.87,-52.18,;11.53,-52.95,)|
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n/an/a 1.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human ATX assessed as reduction in LPA formation using FS-3 as substrate preincubated for 30 mins followed by substrate addition and me...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00211
BindingDB Entry DOI: 10.7270/Q2Q81HVP
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50451318
PNG
(CHEMBL4218098)
Show SMILES [H][C@]1(CCCN(C1)C(=O)CC1CNCCO1)C(O)(CCCNC(=O)OC)c1cccc(F)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C17H21N3OS/c1-12-11-22-17-15(14-6-4-9-20(14)16(12)17)18-21-10-7-13-5-3-8-19(13)2/h4,6,9,11,13H,3,5,7-8,10H2,1-2H3/b18-15-
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n/an/a 1.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro...

Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50451328
PNG
(CHEMBL4211697)
Show SMILES [H][C@]1(CCCN(C1)C(=O)CC1CCNCC1)C(O)(CCCNC(=O)OC)c1cccc(F)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C32H44FN3O4/c1-3-23-8-4-9-25(20-23)30-27(11-5-12-28(30)33)32(39,15-7-16-35-31(38)40-2)26-10-6-19-36(22-26)29(37)21-24-13-17-34-18-14-24/h4-5,8-9,11-12,20,24,26,34,39H,3,6-7,10,13-19,21-22H2,1-2H3,(H,35,38)/t26-,32?/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro...

Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50451322
PNG
(CHEMBL4210026)
Show SMILES [H][C@]1(CCCN(C1)C(=O)[C@H]1C[C@@H](N)[C@@H](O)C1)C(O)(CCCNC(=O)OC)c1cccc(Cl)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C18H21N3O/c1-20-11-4-6-14(20)10-13-22-19-18-15-7-2-3-8-16(15)21-12-5-9-17(18)21/h2-3,5,7-9,12,14H,4,6,10-11,13H2,1H3/b19-18+
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n/an/a 1.80n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay

Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50451329
PNG
(CHEMBL4212429)
Show SMILES [H][C@]1(CCCN(C1)C(=O)CC1CCCNC1)C(O)(CCCNC(=O)OC)c1cccc(F)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C32H44FN3O4/c1-3-23-9-4-11-25(19-23)30-27(13-5-14-28(30)33)32(39,15-8-17-35-31(38)40-2)26-12-7-18-36(22-26)29(37)20-24-10-6-16-34-21-24/h4-5,9,11,13-14,19,24,26,34,39H,3,6-8,10,12,15-18,20-22H2,1-2H3,(H,35,38)/t24?,26-,32?/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro...

Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50401334
PNG
(CHEMBL2205799)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCCO)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C19H20ClN5O2/c1-11-8-22-14(12(2)16(11)27-3)10-25-9-13(6-4-5-7-26)15-17(20)23-19(21)24-18(15)25/h8-9,26H,5,7,10H2,1-3H3,(H2,21,23,24)
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Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha

J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))		BDBM50042861
PNG
(CHEMBL3354511)
Show SMILES Fc1cccc(F)c1-c1nc(cs1)C(=O)Nc1cnccc1O[C@H]1CCNC1 |r|
Show InChI InChI=1S/C19H16F2N4O2S/c20-12-2-1-3-13(21)17(12)19-25-15(10-28-19)18(26)24-14-9-23-7-5-16(14)27-11-4-6-22-8-11/h1-3,5,7,9-11,22H,4,6,8H2,(H,24,26)/t11-/m0/s1
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Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of PIM3 (unknown origin)

Bioorg Med Chem Lett 25: 474-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.041
BindingDB Entry DOI: 10.7270/Q2VQ34BW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))		BDBM50042867
PNG
(CHEMBL3354517)
Show SMILES O[C@H]1CC[C@@H](CC1)Oc1ccncc1NC(=O)c1csc(n1)-c1c(F)cccc1F |r,wU:4.7,wD:1.0,(22.36,-34.59,;21.11,-33.68,;21.28,-32.14,;20.03,-31.23,;18.63,-31.87,;18.46,-33.4,;19.7,-34.3,;17.39,-30.97,;17.55,-29.44,;18.95,-28.81,;19.11,-27.27,;17.85,-26.37,;16.45,-27.01,;16.3,-28.53,;14.9,-29.16,;13.65,-28.26,;13.8,-26.73,;12.24,-28.89,;10.91,-28.13,;9.77,-29.16,;10.4,-30.57,;11.93,-30.4,;9.63,-31.9,;10.41,-33.23,;11.95,-33.23,;9.64,-34.58,;8.09,-34.58,;7.32,-33.24,;8.1,-31.91,;7.33,-30.57,)|
Show InChI InChI=1S/C21H19F2N3O3S/c22-14-2-1-3-15(23)19(14)21-26-17(11-30-21)20(28)25-16-10-24-9-8-18(16)29-13-6-4-12(27)5-7-13/h1-3,8-13,27H,4-7H2,(H,25,28)/t12-,13-
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Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of PIM3 (unknown origin)

Bioorg Med Chem Lett 25: 474-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.041
BindingDB Entry DOI: 10.7270/Q2VQ34BW
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50451331
PNG
(CHEMBL4217145)
Show SMILES [H][C@]1(CCCN(C1)C(=O)CCCCN)C(O)(CCCNC(=O)OC)c1cccc(F)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C30H42FN3O4/c1-3-22-10-6-11-23(20-22)28-25(13-7-14-26(28)31)30(37,16-9-18-33-29(36)38-2)24-12-8-19-34(21-24)27(35)15-4-5-17-32/h6-7,10-11,13-14,20,24,37H,3-5,8-9,12,15-19,21,32H2,1-2H3,(H,33,36)/t24-,30?/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro...

Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50451319
PNG
(CHEMBL4212859)
Show SMILES [H][C@]1(CCCN(C1)C(=O)CC(O)CNC)C(O)(CCCNC(=O)OC)c1cccc(F)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C16H19N3OS/c1-12-11-21-16-14(13-5-4-8-19(13)15(12)16)17-20-10-9-18-6-2-3-7-18/h4-5,8,11H,2-3,6-7,9-10H2,1H3/b17-14-
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro...

Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50451320
PNG
(CHEMBL4216413)
Show SMILES [H][C@]1(CCCN(C1)C(=O)CC(O)CN)C(O)(CCCNC(=O)OC)c1cccc(F)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C18H17N3OS/c1-12-4-6-13(7-5-12)14-11-23-18-16(20-22-10-8-19)15-3-2-9-21(15)17(14)18/h2-7,9,11H,8,10,19H2,1H3/b20-16-
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro...

Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50451317
PNG
(CHEMBL4202961)
Show SMILES [H][C@]1(CCCN(C1)C(=O)CCCNCCO)C(O)(CCCNC(=O)OC)c1cccc(F)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C12H13N3OS/c1-8-7-17-12-10(14-16-6-4-13)9-3-2-5-15(9)11(8)12/h2-3,5,7H,4,6,13H2,1H3/b14-10-
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n/an/a 2.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro...

Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50015325
PNG
(CHEMBL3264258)
Show SMILES CCN(CC)CCNc1cncc(n1)-c1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
Show InChI InChI=1S/C22H26N8/c1-3-30(4-2)10-9-25-21-14-24-13-20(28-21)15-5-6-18-16(11-15)17(12-27-18)19-7-8-26-22(23)29-19/h5-8,11-14,27H,3-4,9-10H2,1-2H3,(H,25,28)(H2,23,26,29)
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n/an/a 2.80n/an/an/an/an/an/a



Keimyung University

Curated by ChEMBL


Assay Description
Inhibition of PIM1 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay

Bioorg Med Chem Lett 24: 2424-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.035
BindingDB Entry DOI: 10.7270/Q2V126CW
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50108775
PNG
(CHEMBL3596638)
Show SMILES CCN(CC)c1cc(ccc1N(C)C(=O)c1c(F)cccc1Cl)-c1cc(ccc1Cl)C(N)=O
Show InChI InChI=1S/C25H24Cl2FN3O2/c1-4-31(5-2)22-14-15(17-13-16(24(29)32)9-11-18(17)26)10-12-21(22)30(3)25(33)23-19(27)7-6-8-20(23)28/h6-14H,4-5H2,1-3H3,(H2,29,32)
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n/an/a 3n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-acti...

Bioorg Med Chem Lett 25: 2991-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.026
BindingDB Entry DOI: 10.7270/Q2ZP47XQ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50108782
PNG
(CHEMBL3596639)
Show SMILES CN(C(=O)c1c(F)cccc1Cl)c1ccc(cc1N1CCCCC1)-c1cc(ccc1Cl)C(N)=O
Show InChI InChI=1S/C26H24Cl2FN3O2/c1-31(26(34)24-20(28)6-5-7-21(24)29)22-11-9-16(15-23(22)32-12-3-2-4-13-32)18-14-17(25(30)33)8-10-19(18)27/h5-11,14-15H,2-4,12-13H2,1H3,(H2,30,33)
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n/an/a 3n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-acti...

Bioorg Med Chem Lett 25: 2991-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.026
BindingDB Entry DOI: 10.7270/Q2ZP47XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50378702
PNG
(CHEMBL560895 | SNX-2112)
Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)C(F)(F)F)C(=O)C1
Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14-
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n/an/a 3n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha

J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50015324
PNG
(CHEMBL3264257)
Show SMILES CN(C)CCNc1cncc(n1)-c1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
Show InChI InChI=1S/C20H22N8/c1-28(2)8-7-23-19-12-22-11-18(26-19)13-3-4-16-14(9-13)15(10-25-16)17-5-6-24-20(21)27-17/h3-6,9-12,25H,7-8H2,1-2H3,(H,23,26)(H2,21,24,27)
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n/an/a 3n/an/an/an/an/an/a



Keimyung University

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)

Bioorg Med Chem Lett 28: 2513-2517 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.054
BindingDB Entry DOI: 10.7270/Q2HX1G50
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50275337
PNG
(CHEMBL4129087)
Show SMILES CN(C)CCNc1cncc(n1)-c1ccc2[nH]cc(-c3ccc(N)cc3F)c2c1
Show InChI InChI=1S/C22H23FN6/c1-29(2)8-7-26-22-13-25-12-21(28-22)14-3-6-20-17(9-14)18(11-27-20)16-5-4-15(24)10-19(16)23/h3-6,9-13,27H,7-8,24H2,1-2H3,(H,26,28)
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n/an/a 3n/an/an/an/an/an/a



Keimyung University

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)

Bioorg Med Chem Lett 28: 2513-2517 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.054
BindingDB Entry DOI: 10.7270/Q2HX1G50
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50275422
PNG
(CHEMBL4125914)
Show SMILES CN(C)CCNc1cncc(n1)-c1ccc2[nH]cc(-c3cc(ccc3F)C(C)=O)c2c1
Show InChI InChI=1S/C24H24FN5O/c1-15(31)16-4-6-21(25)18(10-16)20-12-28-22-7-5-17(11-19(20)22)23-13-26-14-24(29-23)27-8-9-30(2)3/h4-7,10-14,28H,8-9H2,1-3H3,(H,27,29)
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n/an/a 3n/an/an/an/an/an/a



Keimyung University

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)

Bioorg Med Chem Lett 28: 2513-2517 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.054
BindingDB Entry DOI: 10.7270/Q2HX1G50
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50451340
PNG
(CHEMBL4214937)
Show SMILES [H][C@]1(CCCN(C1)C(=O)[C@@H]1CC[C@H](N)C1)C(O)(CCCNC(=O)OC)c1cccc(Cl)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C31H42ClN3O4/c1-3-21-8-4-9-22(18-21)28-26(11-5-12-27(28)32)31(38,15-7-16-34-30(37)39-2)24-10-6-17-35(20-24)29(36)23-13-14-25(33)19-23/h4-5,8-9,11-12,18,23-25,38H,3,6-7,10,13-17,19-20,33H2,1-2H3,(H,34,37)/t23-,24-,25+,31?/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro...

Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50451323
PNG
(CHEMBL4215302)
Show SMILES [H][C@]1(CCCN(C1)C(=O)CCCCCN)C(O)(CCCNC(=O)OC)c1cccc(F)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C19H19N3OS/c1-14-13-24-19-17(16-8-5-10-22(16)18(14)19)21-23-11-9-20-12-15-6-3-2-4-7-15/h2-8,10,13,20H,9,11-12H2,1H3/b21-17-
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n/an/a 3.20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro...

Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50451312
PNG
(CHEMBL4209674)
Show SMILES [H][C@]1(CCCN(C1)C(=O)NCCN)C(O)(CCCNC(=O)OC)c1cccc(F)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C15H19N3OS/c1-11-10-20-15-13(16-19-9-5-7-17(2)3)12-6-4-8-18(12)14(11)15/h4,6,8,10H,5,7,9H2,1-3H3/b16-13-
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n/an/a 3.20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro...

Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50451337
PNG
(CHEMBL4204601)
Show SMILES [H][C@]1(CCCN(C1)C(=O)[C@@H]1CC[C@H](N)C1)C(O)(CCCNC(=O)OC)c1cccc(F)c1-c1cccc(CC)c1 |r|
Show InChI InChI=1S/C31H42FN3O4/c1-3-21-8-4-9-22(18-21)28-26(11-5-12-27(28)32)31(38,15-7-16-34-30(37)39-2)24-10-6-17-35(20-24)29(36)23-13-14-25(33)19-23/h4-5,8-9,11-12,18,23-25,38H,3,6-7,10,13-17,19-20,33H2,1-2H3,(H,34,37)/t23-,24-,25+,31?/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay

Bioorg Med Chem Lett 27: 4838-4843 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.046
BindingDB Entry DOI: 10.7270/Q2Z60RN0
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50015324
PNG
(CHEMBL3264257)
Show SMILES CN(C)CCNc1cncc(n1)-c1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
Show InChI InChI=1S/C20H22N8/c1-28(2)8-7-23-19-12-22-11-18(26-19)13-3-4-16-14(9-13)15(10-25-16)17-5-6-24-20(21)27-17/h3-6,9-12,25H,7-8H2,1-2H3,(H,23,26)(H2,21,24,27)
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n/an/a 3.40n/an/an/an/an/an/a



Keimyung University

Curated by ChEMBL


Assay Description
Inhibition of PIM1 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay

Bioorg Med Chem Lett 24: 2424-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.035
BindingDB Entry DOI: 10.7270/Q2V126CW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50572943
PNG
(CHEMBL4872157)
Show SMILES C[C@H](N1C2CCCC1CC(C2)C(O)=O)c1ccc2ccc(O[C@@H]3CC[C@H](C)CC3)c(c2c1)C(F)(F)F |r,wU:22.23,25.27,1.0,(40.97,-38.74,;40.93,-37.21,;42.21,-36.36,;43.58,-37.05,;44.28,-35.68,;42.73,-35.77,;43.64,-34.75,;42.11,-34.82,;43.4,-33.98,;44.78,-34.67,;44.87,-36.21,;46.07,-33.83,;45.98,-32.29,;47.44,-34.52,;39.59,-36.44,;39.58,-34.89,;38.25,-34.13,;36.92,-34.91,;35.59,-34.14,;34.26,-34.91,;34.26,-36.46,;32.92,-37.23,;31.59,-36.46,;31.6,-34.91,;30.27,-34.14,;28.93,-34.9,;27.6,-34.12,;28.93,-36.44,;30.26,-37.22,;35.59,-37.23,;36.92,-36.45,;38.26,-37.22,;35.59,-38.77,;34.26,-39.54,;36.93,-39.54,;35.58,-40.3,)|
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n/an/a 3.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human ATX assessed as reduction in LPA formation using FS-3 as substrate preincubated for 30 mins followed by substrate addition and me...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00211
BindingDB Entry DOI: 10.7270/Q2Q81HVP
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50401332
PNG
(CHEMBL2205800)
Show SMILES COc1c(C)cnc(Cn2cc(CCCO)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C18H22ClN5O2/c1-10-7-21-13(11(2)15(10)26-3)9-24-8-12(5-4-6-25)14-16(19)22-18(20)23-17(14)24/h7-8,25H,4-6,9H2,1-3H3,(H2,20,22,23)
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n/an/a 3.90n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha

J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
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