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Compile Data Set for Download or QSAR

Found 602 hits with Last Name = 'krier' and Initial = 'm'   
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
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM50610836
PNG
(MSC-4381)		Reactome pathway
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 11n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM50610833
PNG
(CHEMBL5276884)		Reactome pathway
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 11n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM50610834
PNG
(CHEMBL5279064)		Reactome pathway
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 16n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM50610830
PNG
(CHEMBL5267752)		Reactome pathway
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 17n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM50610837
PNG
(CHEMBL5281492)		Reactome pathway
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 17n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM50610835
PNG
(CHEMBL5267349)		Reactome pathway
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 17n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM50610826
PNG
(CHEMBL5287351)		Reactome pathway
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 29n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM50610827
PNG
(CHEMBL5287780)		Reactome pathway
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 32n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM50610824
PNG
(CHEMBL5268966)		Reactome pathway
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 37n/an/an/an/an/an/an/an/a


TBA



Citation and Details
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Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM50610829
PNG
(CHEMBL5288904)		Reactome pathway
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 51n/an/an/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM50610831
PNG
(CHEMBL5265956)		Reactome pathway
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 56n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM50610825
PNG
(CHEMBL5266104)		Reactome pathway
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 99n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM50610828
PNG
(CHEMBL5271816)		Reactome pathway
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 222n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Mus musculus)		BDBM50610868
PNG
(CHEMBL5282978)		MMDB

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 301n/an/an/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A/4B/4C/4D


(Homo sapiens (Human))		BDBM50475194
PNG
(CHEMBL195155)
Show SMILES COc1ccc(cc1OC)-c1ccc(=O)n(CCCCCc2ccccc2)n1
Show InChI InChI=1S/C23H26N2O3/c1-27-21-14-12-19(17-22(21)28-2)20-13-15-23(26)25(24-20)16-8-4-7-11-18-9-5-3-6-10-18/h3,5-6,9-10,12-15,17H,4,7-8,11,16H2,1-2H3
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n/an/a 0.900n/an/an/an/an/an/a



UMR CNRS 7081

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine smooth muscle phosphodiesterase 4

J Med Chem 48: 3816-22 (2005)


Article DOI: 10.1021/jm050063y
BindingDB Entry DOI: 10.7270/Q2BK1G4J
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50318884
PNG
(CHEMBL1084546 | CHEMBL2430359 | N-methyl-N-(3-((2-...)
Show SMILES CN(c1ncccc1CNc1nc(Nc2ccc3NC(=O)Cc3c2)ncc1C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30)
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n/an/a 1.5n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Competitive binding affinity to FAK kinase domain (410 to 689) (unknown origin) assessed as phosphorylation of p(Glu/Tyr) in presence of ATP

Bioorg Med Chem Lett 23: 5401-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.07.050
BindingDB Entry DOI: 10.7270/Q2891782
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM21998
PNG
(6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-{[(4S)-...)
Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(C(=O)N3C[C@H](O)CO3)c2c(=O)n(C)c1=O |r|
Show InChI InChI=1S/C21H27N5O5S/c1-10(2)7-25-20-17(18(28)24(5)21(25)30)16(19(29)26-8-13(27)9-31-26)15(32-20)6-14-11(3)22-23-12(14)4/h10,13,27H,6-9H2,1-5H3,(H,22,23)/t13-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM21998
PNG
(6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-{[(4S)-...)
Show SMILES CC(C)Cn1c2sc(Cc3c(C)n[nH]c3C)c(C(=O)N3C[C@H](O)CO3)c2c(=O)n(C)c1=O |r|
Show InChI InChI=1S/C21H27N5O5S/c1-10(2)7-25-20-17(18(28)24(5)21(25)30)16(19(29)26-8-13(27)9-31-26)15(32-20)6-14-11(3)22-23-12(14)4/h10,13,27H,6-9H2,1-5H3,(H,22,23)/t13-/m0/s1
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n/an/a 6.20n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM50103571
PNG
(CHEMBL3335793)
Show SMILES CC(C)n1c2sc(Cc3c(C)[nH]nc3C(F)(F)F)c(C(=O)N3C[C@](C)(O)CO3)c2c(=O)n(C)c1=O |r|
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n/an/a 7.10n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM50610832
PNG
(CHEMBL5282741)		Reactome pathway
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n/an/a 13n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM50610830
PNG
(CHEMBL5267752)		Reactome pathway
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n/an/a 18n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A/4B/4C/4D


(Homo sapiens (Human))		BDBM50475193
PNG
(CHEMBL363562)
Show SMILES COc1ccc(cc1OC)-c1ccc(=O)n(CCCc2ccccc2)n1
Show InChI InChI=1S/C21H22N2O3/c1-25-19-12-10-17(15-20(19)26-2)18-11-13-21(24)23(22-18)14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13,15H,6,9,14H2,1-2H3
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n/an/a 20n/an/an/an/an/an/a



UMR CNRS 7081

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine smooth muscle phosphodiesterase 4

J Med Chem 48: 3816-22 (2005)


Article DOI: 10.1021/jm050063y
BindingDB Entry DOI: 10.7270/Q2BK1G4J
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A/4B/4C/4D


(Homo sapiens (Human))		BDBM50475199
PNG
(CHEMBL195446)
Show SMILES COc1ccc(cc1OC)-c1ccc(=O)n(CCCCCCN)n1
Show InChI InChI=1S/C18H25N3O3/c1-23-16-9-7-14(13-17(16)24-2)15-8-10-18(22)21(20-15)12-6-4-3-5-11-19/h7-10,13H,3-6,11-12,19H2,1-2H3
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n/an/a 20n/an/an/an/an/an/a



UMR CNRS 7081

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine smooth muscle phosphodiesterase 4

J Med Chem 48: 3816-22 (2005)


Article DOI: 10.1021/jm050063y
BindingDB Entry DOI: 10.7270/Q2BK1G4J
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM50610852
PNG
(CHEMBL5287835)		Reactome pathway
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n/an/a 21n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM50103571
PNG
(CHEMBL3335793)
Show SMILES CC(C)n1c2sc(Cc3c(C)[nH]nc3C(F)(F)F)c(C(=O)N3C[C@](C)(O)CO3)c2c(=O)n(C)c1=O |r|
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n/an/a 22n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50425672
PNG
(CHEMBL2315584)
Show SMILES CN(c1ncccc1CNc1c(cnc2[nH]c(cc12)-c1ccc(F)cc1)C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C22H19F4N5O2S/c1-31(34(2,32)33)21-14(4-3-9-27-21)11-28-19-16-10-18(13-5-7-15(23)8-6-13)30-20(16)29-12-17(19)22(24,25)26/h3-10,12H,11H2,1-2H3,(H2,28,29,30)
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n/an/a 37n/an/an/an/an/an/a



Merck Serono Research

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis

J Med Chem 56: 1160-70 (2013)


Article DOI: 10.1021/jm3016014
BindingDB Entry DOI: 10.7270/Q2GT5PGP
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50425681
PNG
(CHEMBL2315564)
Show SMILES CNC(=O)c1ccccc1Nc1c(cnc2[nH]c(cc12)-c1ccc(F)cc1)C#N
Show InChI InChI=1S/C22H16FN5O/c1-25-22(29)16-4-2-3-5-18(16)27-20-14(11-24)12-26-21-17(20)10-19(28-21)13-6-8-15(23)9-7-13/h2-10,12H,1H3,(H,25,29)(H2,26,27,28)
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n/an/a 37n/an/an/an/an/an/a



Merck Serono Research

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis

J Med Chem 56: 1160-70 (2013)


Article DOI: 10.1021/jm3016014
BindingDB Entry DOI: 10.7270/Q2GT5PGP
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens (Human))		BDBM50234032
PNG
(CHEMBL4060668)
Show SMILES C(Oc1cncc2ccccc12)[C@H]1CCCN1c1ccnc2ncnn12 |r|
Show InChI InChI=1S/C19H18N6O/c1-2-6-16-14(4-1)10-20-11-17(16)26-12-15-5-3-9-24(15)18-7-8-21-19-22-13-23-25(18)19/h1-2,4,6-8,10-11,13,15H,3,5,9,12H2/t15-/m1/s1
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n/an/a 38n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His tagged MetAP-2 using tripeptide Met-Ala-Ser as substrate preincubated for 15 mins followed by substrat...

Bioorg Med Chem Lett 27: 551-556 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.019
BindingDB Entry DOI: 10.7270/Q2V98BB4
More data for this
Ligand-Target Pair
Monocarboxylate transporter 4


(Homo sapiens (Human))		BDBM50610863
PNG
(CHEMBL5280923)		Reactome pathway
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n/an/a 40n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 40n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of human cRAF using [gamma-33P-ATP] as a substrate by scintillation counting

Bioorg Med Chem Lett 21: 2264-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.108
BindingDB Entry DOI: 10.7270/Q2MS3T23
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50425686
PNG
(CHEMBL2315566)
Show SMILES CNC(=O)c1ccccc1Nc1c(cnc2[nH]c(cc12)-c1ccc(nc1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C25H23F3N6O2/c1-29-24(35)16-4-2-3-5-19(16)32-22-17-12-20(33-23(17)31-14-18(22)25(26,27)28)15-6-7-21(30-13-15)34-8-10-36-11-9-34/h2-7,12-14H,8-11H2,1H3,(H,29,35)(H2,31,32,33)
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n/an/a 45n/an/an/an/an/an/a



Merck Serono Research

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis

J Med Chem 56: 1160-70 (2013)


Article DOI: 10.1021/jm3016014
BindingDB Entry DOI: 10.7270/Q2GT5PGP
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50425687
PNG
(CHEMBL2315565)
Show SMILES CNC(=O)c1ccccc1Nc1c(cnc2[nH]c(cc12)-c1ccc(cc1)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C26H24F3N5O2/c1-30-25(35)18-4-2-3-5-21(18)32-23-19-14-22(33-24(19)31-15-20(23)26(27,28)29)16-6-8-17(9-7-16)34-10-12-36-13-11-34/h2-9,14-15H,10-13H2,1H3,(H,30,35)(H2,31,32,33)
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n/an/a 45n/an/an/an/an/an/a



Merck Serono Research

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis

J Med Chem 56: 1160-70 (2013)


Article DOI: 10.1021/jm3016014
BindingDB Entry DOI: 10.7270/Q2GT5PGP
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM446652
PNG
(US10669289, Compound 59)
Show SMILES Cc1ccc(C[C@H](NC(=O)CN(C2CC2)C(=O)C=C)B(O)O)c(C)c1 |r|
Show InChI InChI=1S/C18H25BN2O4/c1-4-18(23)21(15-7-8-15)11-17(22)20-16(19(24)25)10-14-6-5-12(2)9-13(14)3/h4-6,9,15-16,24-25H,1,7-8,10-11H2,2-3H3,(H,20,22)/t16-/m0/s1
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MERCK PATENT GMBH

US Patent


Assay Description
Measurement of LMP7 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human immuno proteasome (0.25 nM) and s...

US Patent US10669289 (2020)


BindingDB Entry DOI: 10.7270/Q2ZS30MF
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM446653
PNG
(US10669289, Compound 60)
Show SMILES OB(O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)CN(CC(F)(F)F)C(=O)C=C |r|
Show InChI InChI=1S/C15H16BCl2F3N2O4/c1-2-14(25)23(8-15(19,20)21)7-13(24)22-12(16(26)27)5-9-3-4-10(17)6-11(9)18/h2-4,6,12,26-27H,1,5,7-8H2,(H,22,24)/t12-/m0/s1
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MERCK PATENT GMBH

US Patent


Assay Description
Measurement of LMP7 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human immuno proteasome (0.25 nM) and s...

US Patent US10669289 (2020)


BindingDB Entry DOI: 10.7270/Q2ZS30MF
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM446654
PNG
(US10669289, Compound 61)
Show SMILES Cc1ccc(C[C@H](NC(=O)CN(CC(F)(F)F)C(=O)C=C)B(O)O)cc1C |r|
Show InChI InChI=1S/C17H22BF3N2O4/c1-4-16(25)23(10-17(19,20)21)9-15(24)22-14(18(26)27)8-13-6-5-11(2)12(3)7-13/h4-7,14,26-27H,1,8-10H2,2-3H3,(H,22,24)/t14-/m0/s1
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MERCK PATENT GMBH

US Patent


Assay Description
Measurement of LMP7 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human immuno proteasome (0.25 nM) and s...

US Patent US10669289 (2020)


BindingDB Entry DOI: 10.7270/Q2ZS30MF
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM446608
PNG
(US10669289, Compound 15)
Show SMILES CN(CC(=O)N[C@@H](Cc1ccc(C)cc1C)B(O)O)S(=O)(=O)C=C |r|
Show InChI InChI=1S/C15H23BN2O5S/c1-5-24(22,23)18(4)10-15(19)17-14(16(20)21)9-13-7-6-11(2)8-12(13)3/h5-8,14,20-21H,1,9-10H2,2-4H3,(H,17,19)/t14-/m0/s1
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MERCK PATENT GMBH

US Patent


Assay Description
Measurement of LMP7 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human immuno proteasome (0.25 nM) and s...

US Patent US10669289 (2020)


BindingDB Entry DOI: 10.7270/Q2ZS30MF
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM446609
PNG
(US10669289, Compound 16)
Show SMILES CN(CC(=O)N[C@@H](Cc1ccc(C)c(C)c1)B(O)O)C(=O)C=C |r|
Show InChI InChI=1S/C16H23BN2O4/c1-5-16(21)19(4)10-15(20)18-14(17(22)23)9-13-7-6-11(2)12(3)8-13/h5-8,14,22-23H,1,9-10H2,2-4H3,(H,18,20)/t14-/m0/s1
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MERCK PATENT GMBH

US Patent


Assay Description
Measurement of LMP7 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human immuno proteasome (0.25 nM) and s...

US Patent US10669289 (2020)


BindingDB Entry DOI: 10.7270/Q2ZS30MF
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM446610
PNG
(US10669289, Compound 17)
Show SMILES Cc1ccc(C[C@H](NC(=O)CN(C(=O)C=C)c2ccccc2)B(O)O)cc1C |r|
Show InChI InChI=1S/C21H25BN2O4/c1-4-21(26)24(18-8-6-5-7-9-18)14-20(25)23-19(22(27)28)13-17-11-10-15(2)16(3)12-17/h4-12,19,27-28H,1,13-14H2,2-3H3,(H,23,25)/t19-/m0/s1
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MERCK PATENT GMBH

US Patent


Assay Description
Measurement of LMP7 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human immuno proteasome (0.25 nM) and s...

US Patent US10669289 (2020)


BindingDB Entry DOI: 10.7270/Q2ZS30MF
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM446612
PNG
(US10669289, Compound 19)
Show SMILES CCN(CC(=O)N[C@@H](Cc1ccc(C)cc1C)B(O)O)C(=O)C#CC |r|
Show InChI InChI=1S/C18H25BN2O4/c1-5-7-18(23)21(6-2)12-17(22)20-16(19(24)25)11-15-9-8-13(3)10-14(15)4/h8-10,16,24-25H,6,11-12H2,1-4H3,(H,20,22)/t16-/m0/s1
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MERCK PATENT GMBH

US Patent


Assay Description
Measurement of LMP7 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human immuno proteasome (0.25 nM) and s...

US Patent US10669289 (2020)


BindingDB Entry DOI: 10.7270/Q2ZS30MF
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM446613
PNG
(US10669289, Compound 20)
Show SMILES CC#CC(=O)N(C)CC(=O)N[C@@H](Cc1ccc(C)cc1C)B(O)O |r|
Show InChI InChI=1S/C17H23BN2O4/c1-5-6-17(22)20(4)11-16(21)19-15(18(23)24)10-14-8-7-12(2)9-13(14)3/h7-9,15,23-24H,10-11H2,1-4H3,(H,19,21)/t15-/m0/s1
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MERCK PATENT GMBH

US Patent


Assay Description
Measurement of LMP7 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human immuno proteasome (0.25 nM) and s...

US Patent US10669289 (2020)


BindingDB Entry DOI: 10.7270/Q2ZS30MF
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM446616
PNG
(US10669289, Compound 23)
Show SMILES CCN(CC(=O)N[C@@H](Cc1ccc(C)cc1C)B(O)O)C(=O)\C=C\C |r|
Show InChI InChI=1S/C18H27BN2O4/c1-5-7-18(23)21(6-2)12-17(22)20-16(19(24)25)11-15-9-8-13(3)10-14(15)4/h5,7-10,16,24-25H,6,11-12H2,1-4H3,(H,20,22)/b7-5+/t16-/m0/s1
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MERCK PATENT GMBH

US Patent


Assay Description
Measurement of LMP7 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human immuno proteasome (0.25 nM) and s...

US Patent US10669289 (2020)


BindingDB Entry DOI: 10.7270/Q2ZS30MF
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM446619
PNG
(US10669289, Compound 26)
Show SMILES Cc1ccc(C[C@H](NC(=O)CN(C(=O)C=C)c2ccccc2)B(O)O)c(C)c1 |r|
Show InChI InChI=1S/C21H25BN2O4/c1-4-21(26)24(18-8-6-5-7-9-18)14-20(25)23-19(22(27)28)13-17-11-10-15(2)12-16(17)3/h4-12,19,27-28H,1,13-14H2,2-3H3,(H,23,25)/t19-/m0/s1
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MERCK PATENT GMBH

US Patent


Assay Description
Measurement of LMP7 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human immuno proteasome (0.25 nM) and s...

US Patent US10669289 (2020)


BindingDB Entry DOI: 10.7270/Q2ZS30MF
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM446622
PNG
(US10669289, Compound 29)
Show SMILES CCN(CN(=O)CC(=O)N[C@@H](Cc1ccc(C)cc1C)B(O)O)S(=O)(=O)C=C |r|
Show InChI InChI=1S/C17H27BN3O6S/c1-5-21(28(26,27)6-2)12-20(25)11-17(22)19-16(18(23)24)10-15-8-7-13(3)9-14(15)4/h6-9,16,23-24H,2,5,10-12H2,1,3-4H3,(H,19,22)/t16-/m0/s1
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MERCK PATENT GMBH

US Patent


Assay Description
Measurement of LMP7 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human immuno proteasome (0.25 nM) and s...

US Patent US10669289 (2020)


BindingDB Entry DOI: 10.7270/Q2ZS30MF
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM446688
PNG
(US10669289, Compound 95 | [(1R)-1-[[2-(3,5-dichlor...)
Show SMILES OB(O)[C@H](Cc1ccsc1)NC(=O)CN(C(=O)C=C)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C17H17BCl2N2O4S/c1-2-17(24)22(14-7-12(19)6-13(20)8-14)9-16(23)21-15(18(25)26)5-11-3-4-27-10-11/h2-4,6-8,10,15,25-26H,1,5,9H2,(H,21,23)/t15-/m0/s1
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MERCK PATENT GMBH

US Patent


Assay Description
Measurement of LMP7 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human immuno proteasome (0.25 nM) and s...

US Patent US10669289 (2020)


BindingDB Entry DOI: 10.7270/Q2ZS30MF
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM446689
PNG
(US10669289, Compound 96)
Show SMILES CCc1ccc(cc1)N(CC(=O)N[C@@H](Cc1ccsc1)B(O)O)C(=O)C=C |r|
Show InChI InChI=1S/C19H23BN2O4S/c1-3-14-5-7-16(8-6-14)22(19(24)4-2)12-18(23)21-17(20(25)26)11-15-9-10-27-13-15/h4-10,13,17,25-26H,2-3,11-12H2,1H3,(H,21,23)/t17-/m0/s1
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MERCK PATENT GMBH

US Patent


Assay Description
Measurement of LMP7 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human immuno proteasome (0.25 nM) and s...

US Patent US10669289 (2020)


BindingDB Entry DOI: 10.7270/Q2ZS30MF
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM446690
PNG
(US10669289, Compound 97)
Show SMILES OB(O)[C@H](Cc1ccsc1)NC(=O)CN(C(=O)C=C)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C17H17BCl2N2O4S/c1-2-17(24)22(12-3-4-13(19)14(20)8-12)9-16(23)21-15(18(25)26)7-11-5-6-27-10-11/h2-6,8,10,15,25-26H,1,7,9H2,(H,21,23)/t15-/m0/s1
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MERCK PATENT GMBH

US Patent


Assay Description
Measurement of LMP7 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human immuno proteasome (0.25 nM) and s...

US Patent US10669289 (2020)


BindingDB Entry DOI: 10.7270/Q2ZS30MF
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM446691
PNG
(US10669289, Compound 98)
Show SMILES OB(O)[C@H](Cc1cccc(F)c1)NC(=O)CN(C(=O)C=C)c1ccccc1F |r|
Show InChI InChI=1S/C19H19BF2N2O4/c1-2-19(26)24(16-9-4-3-8-15(16)22)12-18(25)23-17(20(27)28)11-13-6-5-7-14(21)10-13/h2-10,17,27-28H,1,11-12H2,(H,23,25)/t17-/m0/s1
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MERCK PATENT GMBH

US Patent


Assay Description
Measurement of LMP7 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human immuno proteasome (0.25 nM) and s...

US Patent US10669289 (2020)


BindingDB Entry DOI: 10.7270/Q2ZS30MF
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM446692
PNG
(US10669289, Compound 99)
Show SMILES COc1ccc(cc1OC)N(CC(=O)N[C@@H](Cc1ccsc1)B(O)O)C(=O)C=C |r|
Show InChI InChI=1S/C19H23BN2O6S/c1-4-19(24)22(14-5-6-15(27-2)16(10-14)28-3)11-18(23)21-17(20(25)26)9-13-7-8-29-12-13/h4-8,10,12,17,25-26H,1,9,11H2,2-3H3,(H,21,23)/t17-/m0/s1
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MERCK PATENT GMBH

US Patent


Assay Description
Measurement of LMP7 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human immuno proteasome (0.25 nM) and s...

US Patent US10669289 (2020)


BindingDB Entry DOI: 10.7270/Q2ZS30MF
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM446693
PNG
(US10669289, Compound 100)
Show SMILES OB(O)[C@H](C[C@@H]1COc2ccccc12)NC(=O)CN(C(=O)C=C)c1ccccc1F |r|
Show InChI InChI=1S/C21H22BFN2O5/c1-2-21(27)25(17-9-5-4-8-16(17)23)12-20(26)24-19(22(28)29)11-14-13-30-18-10-6-3-7-15(14)18/h2-10,14,19,28-29H,1,11-13H2,(H,24,26)/t14-,19+/m1/s1
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MERCK PATENT GMBH

US Patent


Assay Description
Measurement of LMP7 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human immuno proteasome (0.25 nM) and s...

US Patent US10669289 (2020)


BindingDB Entry DOI: 10.7270/Q2ZS30MF
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM446694
PNG
(US10669289, Compound 101)
Show SMILES OB(O)[C@H](CCc1ccccc1)NC(=O)CN(C(=O)C=C)c1ccccc1F |r|
Show InChI InChI=1S/C20H22BFN2O4/c1-2-20(26)24(17-11-7-6-10-16(17)22)14-19(25)23-18(21(27)28)13-12-15-8-4-3-5-9-15/h2-11,18,27-28H,1,12-14H2,(H,23,25)/t18-/m0/s1
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MERCK PATENT GMBH

US Patent


Assay Description
Measurement of LMP7 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human immuno proteasome (0.25 nM) and s...

US Patent US10669289 (2020)


BindingDB Entry DOI: 10.7270/Q2ZS30MF
More data for this
Ligand-Target Pair
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