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Compile Data Set for Download or QSAR

Found 2726 hits with Last Name = 'kattar' and Initial = 's'   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114806
PNG
(CHEMBL3609752)
Show SMILES COc1cc(ccc1-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O)-n1cnc(C)c1 |r|
Show InChI InChI=1S/C25H22F4N6O2/c1-15-11-33(14-30-15)16-6-7-18(23(10-16)37-2)20-12-35(32-31-20)22-9-8-17-19(26)4-3-5-21(17)34(24(22)36)13-25(27,28)29/h3-7,10-12,14,22H,8-9,13H2,1-2H3/t22-/m0/s1
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1.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay


Bioorg Med Chem Lett 25: 3495-500 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.032
BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114807
PNG
(CHEMBL3608385)
Show SMILES Cc1cn(cn1)-c1ccc(cc1OCC(F)(F)F)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1S/C26H21F7N6O2/c1-15-10-37(14-34-15)21-7-5-16(9-23(21)41-13-26(31,32)33)19-11-39(36-35-19)22-8-6-17-18(27)3-2-4-20(17)38(24(22)40)12-25(28,29)30/h2-5,7,9-11,14,22H,6,8,12-13H2,1H3/t22-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay


Bioorg Med Chem Lett 25: 3495-500 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.032
BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114800
PNG
(CHEMBL3609749)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1S/C25H22F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-6,8,10-12,14,22H,7,9,13H2,1-2H3/t22-/m0/s1
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2.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay


Bioorg Med Chem Lett 25: 3495-500 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.032
BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114836
PNG
(CHEMBL3608387)
Show SMILES COc1c(F)c(ccc1-n1cnc(C)c1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1S/C25H21F5N6O2/c1-14-10-34(13-31-14)20-8-7-16(22(27)23(20)38-2)18-11-36(33-32-18)21-9-6-15-17(26)4-3-5-19(15)35(24(21)37)12-25(28,29)30/h3-5,7-8,10-11,13,21H,6,9,12H2,1-2H3/t21-/m0/s1
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3.30E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay


Bioorg Med Chem Lett 25: 3495-500 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.032
BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114805
PNG
(CHEMBL3608384)
Show SMILES Cc1cn(cn1)-c1ccc(cc1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1S/C24H20F4N6O/c1-15-11-32(14-29-15)17-7-5-16(6-8-17)20-12-34(31-30-20)22-10-9-18-19(25)3-2-4-21(18)33(23(22)35)13-24(26,27)28/h2-8,11-12,14,22H,9-10,13H2,1H3/t22-/m0/s1
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3.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay


Bioorg Med Chem Lett 25: 3495-500 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.032
BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114837
PNG
(CHEMBL3609755)
Show SMILES COc1c(F)c(ccc1-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O)-n1cnc(C)c1 |r|
Show InChI InChI=1S/C25H21F5N6O2/c1-14-10-34(13-31-14)20-8-7-16(23(38-2)22(20)27)18-11-36(33-32-18)21-9-6-15-17(26)4-3-5-19(15)35(24(21)37)12-25(28,29)30/h3-5,7-8,10-11,13,21H,6,9,12H2,1-2H3/t21-/m0/s1
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6.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay


Bioorg Med Chem Lett 25: 3495-500 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.032
BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114810
PNG
(CHEMBL3609754)
Show SMILES Cc1cn(cn1)-c1ccc(-c2cn(nn2)[C@H]2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)c(F)c1 |r|
Show InChI InChI=1S/C24H19F5N6O/c1-14-10-33(13-30-14)15-5-6-16(19(26)9-15)20-11-35(32-31-20)22-8-7-17-18(25)3-2-4-21(17)34(23(22)36)12-24(27,28)29/h2-6,9-11,13,22H,7-8,12H2,1H3/t22-/m0/s1
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8.30E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay


Bioorg Med Chem Lett 25: 3495-500 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.032
BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114845
PNG
(CHEMBL3609759)
Show SMILES COc1cc(ccc1-n1cnc(C)n1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1S/C24H21F4N7O2/c1-14-29-13-35(31-14)20-8-6-15(10-22(20)37-2)18-11-34(32-30-18)21-9-7-16-17(25)4-3-5-19(16)33(23(21)36)12-24(26,27)28/h3-6,8,10-11,13,21H,7,9,12H2,1-2H3/t21-/m0/s1
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1.90E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay


Bioorg Med Chem Lett 25: 3495-500 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.032
BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620922
PNG
((3R,4R)-4-(4-(6-chloro-2-((1- cyclopropyl-5-(diflu...)
Show SMILES C[C@]1(COC[C@@H]1O)N1CCN(CC1)c1cc2nc(Nc3cnn(C4CC4)c3C(F)F)ncc2cc1Cl |r|
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n/an/a 0.0800n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620916
PNG
((3S,4S) or (3R,4R) 4-(4-(6- chloro-2-((5-(difluoro...)
Show SMILES CC(C)n1ncc(Nc2ncc3cc(Cl)c(cc3n2)N2CCN(CC2)C2(C)COCC2O)c1C(F)F
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TBA



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More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620868
PNG
((3S,4S) or (3R,4R) 4-(4-(6- chloro-2-((5-chloro-1-...)
Show SMILES CC1(COCC1O)N1CCN(CC1)c1cc2nc(Nc3cnn(C4CC4(F)F)c3Cl)ncc2cc1Cl
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TBA



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More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50584324
PNG
(CHEMBL5088471)
Show SMILES Clc1c(Nc2ncc3ccc(cc3n2)C2(CC22CC2)C#N)cnn1C1CCOCC1
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n/an/a<0.0800n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) preincubated with enzyme for 15 mins follo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01968
BindingDB Entry DOI: 10.7270/Q2RX9GZH
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620971
PNG
((3S,4S) or (3R, 4R)-4-((R) or (S)- 4-(6-chloro-2-(...)
Show SMILES CC1CN(CCN1c1cc2nc(Nc3cnn(C4CC4)c3Cl)ncc2cc1Cl)C1COCC1O
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n/an/a 0.0880n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620720
PNG
(US20230303540, Example Ex-3.1)
Show SMILES COCC12CC(C1)(C2)n1ncc(Nc2ncc3cc(Cl)c(cc3n2)N2C[C@@H]3CC[C@H](C2)[C@]3(C)O)c1Cl |r|
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n/an/a 0.0930n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620851
PNG
(US20230303540, Example Ex-5.1)
Show SMILES Cc1cc2cnc(Nc3cnn(C4CC4(F)F)c3Cl)nc2cc1N1CCN(CC1)C1COCC1O
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n/an/a 0.105n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620733
PNG
(1-{6-chloro-2-[(1-cyclopropyl-5- methyl-1H-pyrazol...)
Show SMILES Cc1c(Nc2ncc3cc(Cl)c(cc3n2)N2CCC(O)CC2)cnn1C1CC1
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n/an/a 0.106n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620974
PNG
(US20230303540, Example Ex-13.1 | US20230303540, Ex...)
Show SMILES OC1COCC1N1CCN(CC1)c1cc2nc(Nc3cnn(c3Cl)C34CC(C3)C4)ncc2cc1Cl
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n/an/a 0.116n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277322
PNG
(US10072025, Example 1-3 | tert-butyl 4-ethyl-4-(3-...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(cc2)S(C)(=O)=O)c2c1cc[nH]c2=O
Show InChI InChI=1S/C25H33N5O5S/c1-6-25(12-15-29(16-13-25)23(32)35-24(2,3)4)30-19-11-14-26-22(31)20(19)21(28-30)27-17-7-9-18(10-8-17)36(5,33)34/h7-11,14H,6,12-13,15-16H2,1-5H3,(H,26,31)(H,27,28)
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US Patent
n/an/a 0.120n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)


BindingDB Entry DOI: 10.7270/Q2KS6TKN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM189867
PNG
(US9670196, 2.3 (R or S)-5-hydroxy-5-{5-[3- methyl-...)
Show SMILES Cc1cc(Nc2nc3ccccn3n2)cc(c1)-c1cnc(s1)[C@@]1(O)CCCc2cc(ccc12)C(O)=O |r|
Show InChI InChI=1S/C27H23N5O3S/c1-16-11-19(14-20(12-16)29-26-30-23-6-2-3-10-32(23)31-26)22-15-28-25(36-22)27(35)9-4-5-17-13-18(24(33)34)7-8-21(17)27/h2-3,6-8,10-15,35H,4-5,9H2,1H3,(H,29,31)(H,33,34)/t27-/m1/s1
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US Patent
n/an/a 0.129n/an/an/an/a7.525



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A recombinant GST-hSYK fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-SYK (Carna Bi...


US Patent US9670196 (2017)


BindingDB Entry DOI: 10.7270/Q2D798MJ
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620858
PNG
((3S,4S) or (3R,4R) 4-(4-{2-[(5- chloro-1-cycloprop...)
Show SMILES Cc1cc2cnc(Nc3cnn(C4CC4)c3Cl)nc2cc1N1CCN(CC1)C1COCC1O
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n/an/a 0.170n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620778
PNG
((3R,4R) or (3S,4S) 4-(4-(6-chloro- 2-((5-chloro-1-...)
Show SMILES CC1(COCC1O)N1CCN(CC1)c1cc2nc(Nc3cnn(C(F)F)c3Cl)ncc2cc1Cl
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n/an/a 0.178n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620854
PNG
((3S,4S) or (3R,4R) 4-(4-(2-((1- cyclopropyl-5-meth...)
Show SMILES Cc1c(Nc2ncc3cc(C)c(cc3n2)N2CCN(CC2)C2(C)COCC2O)cnn1C1CC1
PDB

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n/an/a 0.180n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277377
PNG
(US10072025, Example 3-11 | tert-butyl 4-ethyl-4-[3...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCS(=O)CC3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H40N6O5S/c1-6-30(10-13-35(14-11-30)28(39)41-29(3,4)5)36-23-9-12-31-26(37)24(23)25(33-36)32-21-7-8-22(20(2)19-21)27(38)34-15-17-42(40)18-16-34/h7-9,12,19H,6,10-11,13-18H2,1-5H3,(H,31,37)(H,32,33)
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US Patent
n/an/a 0.190n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)


BindingDB Entry DOI: 10.7270/Q2KS6TKN
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620857
PNG
((3S,4S) or (3R,4R) 4-(4-{2-[(1- cyclopropyl-5-meth...)
Show SMILES Cc1c(Nc2ncc3cc(C)c(cc3n2)N2CCN(CC2)C2COCC2O)cnn1C1CC1
PDB

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More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620779
PNG
((R or S) 6-chloro-N-(5-chloro-1-((S) or (R) 2,2-d...)
Show SMILES CC1(CCOC1)N1CCN(CC1)c1cc2nc(Nc3cnn(C4CC4(F)F)c3Cl)ncc2cc1Cl
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More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277320
PNG
(US10072025, Example 1-1 | tert-butyl 4-(3-(4-(N,N-...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(cc2)S(=O)(=O)N(C)C)c2c1cc[nH]c2=O
Show InChI InChI=1S/C26H36N6O5S/c1-7-26(13-16-31(17-14-26)24(34)37-25(2,3)4)32-20-12-15-27-23(33)21(20)22(29-32)28-18-8-10-19(11-9-18)38(35,36)30(5)6/h8-12,15H,7,13-14,16-17H2,1-6H3,(H,27,33)(H,28,29)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)


BindingDB Entry DOI: 10.7270/Q2KS6TKN
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620875
PNG
(1-(6-chloro-2-{[1-(2,2-(R) or (S) difluorocyclopro...)
Show SMILES Cc1c(Nc2ncc3cc(Cl)c(cc3n2)N2CCC(C)(O)CC2)cnn1C1CC1(F)F
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More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620868
PNG
((3S,4S) or (3R,4R) 4-(4-(6- chloro-2-((5-chloro-1-...)
Show SMILES CC1(COCC1O)N1CCN(CC1)c1cc2nc(Nc3cnn(C4CC4(F)F)c3Cl)ncc2cc1Cl
PDB

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More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620734
PNG
(US20230303540, Example Ex-3.15 | US20230303540, Ex...)
Show SMILES COCC12CC(C1)(C2)n1cc(Nc2ncc3cc(Cl)c(cc3n2)N2CCC3(COC(CO)C3)CC2)cn1
PDB

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More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620731
PNG
(1-(6-chloro-2-{[1-(2-hydroxy-2- methylpropyl)-1H-p...)
Show SMILES CC(C)(O)Cn1cc(Nc2ncc3cc(Cl)c(cc3n2)N2CCC(C)(O)CC2)cn1
PDB

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More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620734
PNG
(US20230303540, Example Ex-3.15 | US20230303540, Ex...)
Show SMILES COCC12CC(C1)(C2)n1cc(Nc2ncc3cc(Cl)c(cc3n2)N2CCC3(COC(CO)C3)CC2)cn1
PDB

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More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277366
PNG
(4-((1-(1-(tert- butoxycarbonyl)-4- ethylpiperidin-...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(O)=O)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C26H33N5O5/c1-6-26(10-13-30(14-11-26)24(35)36-25(3,4)5)31-19-9-12-27-22(32)20(19)21(29-31)28-17-7-8-18(23(33)34)16(2)15-17/h7-9,12,15H,6,10-11,13-14H2,1-5H3,(H,27,32)(H,28,29)(H,33,34)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)


BindingDB Entry DOI: 10.7270/Q2KS6TKN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM277377
PNG
(US10072025, Example 3-11 | tert-butyl 4-ethyl-4-[3...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCS(=O)CC3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H40N6O5S/c1-6-30(10-13-35(14-11-30)28(39)41-29(3,4)5)36-23-9-12-31-26(37)24(23)25(33-36)32-21-7-8-22(20(2)19-21)27(38)34-15-17-42(40)18-16-34/h7-9,12,19H,6,10-11,13-18H2,1-5H3,(H,31,37)(H,32,33)
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Merck Sharp & Dohme Corp.

US Patent




US Patent US10072025 (2018)


BindingDB Entry DOI: 10.7270/Q2KS6TKN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277367
PNG
(US10072025, Example 3-1 | tert-butyl-4-ethyl-4-(3-...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCOC(=O)C3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H38N6O6/c1-6-30(10-13-34(14-11-30)28(40)42-29(3,4)5)36-22-9-12-31-26(38)24(22)25(33-36)32-20-7-8-21(19(2)17-20)27(39)35-15-16-41-23(37)18-35/h7-9,12,17H,6,10-11,13-16,18H2,1-5H3,(H,31,38)(H,32,33)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)


BindingDB Entry DOI: 10.7270/Q2KS6TKN
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620977
PNG
((3S,4S) or (3R, 4R)-4-(4-(2-((1- (bicyclo[1.1.1]pe...)
Show SMILES Cc1cc2cnc(Nc3cnn(c3Cl)C34CC(C3)C4)nc2cc1N1CCN(CC1)C1(C)COCC1O
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More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620893
PNG
((3S,4S) or (3R,4R) 4-[4-(6- chloro-2-{[5-chloro-1-...)
Show SMILES OC1COCC1N1CCN(CC1)c1cc2nc(Nc3cnn(C4CC4(F)F)c3Cl)ncc2cc1Cl
PDB

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More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620719
PNG
((3S,4S or 3R,4R)-N-(1- (bicyclo[1.1.1]pentan-1-yl)...)
Show SMILES Cc1c(Nc2ncc3cc(C)c(cc3n2)N2CCN(CC2)C2(C)CCOC2)cnn1C12CC(C1)C2
PDB

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Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277376
PNG
(US10072025, Example 3-10 | tert-butyl 4-ethyl-4-(3...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCCOCC3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C31H42N6O5/c1-6-31(11-15-36(16-12-31)29(40)42-30(3,4)5)37-24-10-13-32-27(38)25(24)26(34-37)33-22-8-9-23(21(2)20-22)28(39)35-14-7-18-41-19-17-35/h8-10,13,20H,6-7,11-12,14-19H2,1-5H3,(H,32,38)(H,33,34)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)


BindingDB Entry DOI: 10.7270/Q2KS6TKN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277352
PNG
(US10072025, Example 2-30 | tert-butyl 4-ethyl-4-(3...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc3c(CN(C4CCN(C)CC4)S3(=O)=O)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C31H43N7O5S/c1-6-31(12-17-36(18-13-31)29(40)43-30(2,3)4)38-24-9-14-32-28(39)26(24)27(34-38)33-22-7-8-25-21(19-22)20-37(44(25,41)42)23-10-15-35(5)16-11-23/h7-9,14,19,23H,6,10-13,15-18,20H2,1-5H3,(H,32,39)(H,33,34)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)


BindingDB Entry DOI: 10.7270/Q2KS6TKN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277336
PNG
(US10072025, Example 2-14 | tert-butyl 4-ethyl-4-(3...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CC4(COC4)C3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C31H40N6O5/c1-6-31(10-13-35(14-11-31)28(40)42-29(3,4)5)37-23-9-12-32-26(38)24(23)25(34-37)33-21-7-8-22(20(2)15-21)27(39)36-16-30(17-36)18-41-19-30/h7-9,12,15H,6,10-11,13-14,16-19H2,1-5H3,(H,32,38)(H,33,34)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)


BindingDB Entry DOI: 10.7270/Q2KS6TKN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277372
PNG
(US10072025, Example 3-6 | tert-butyl 4-ethyl-4-[3-...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CC4CC(C3)O4)c(C)c2)c2c1cc[nH]c2=O
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)


BindingDB Entry DOI: 10.7270/Q2KS6TKN
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50609742
PNG
(CHEMBL5286106)
PDB

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More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50609728
PNG
(CHEMBL5267350)
PDB

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More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50609742
PNG
(CHEMBL5286106)
PDB

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More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50590228
PNG
(CHEMBL5172416)
Show SMILES CC(C)(O)[C@@H]1CCN(C1)c1cnc(c(NC(=O)c2cccc(n2)-c2cnn(CC3(CC3)C(F)(F)F)c2)c1)C(F)(F)F |r|
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Citation and Details

Article DOI: 10.1039/d1md00097g
BindingDB Entry DOI: 10.7270/Q2WH2TZ3
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620853
PNG
((3S,4S) or (3R,4R) 4-(4-(2-((1- (2,2-(R) or (S) di...)
Show SMILES Cc1c(Nc2ncc3cc(C)c(cc3n2)N2CCN(CC2)C2(C)COCC2O)cnn1C1CC1(F)F
PDB

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Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620884
PNG
((3S,4S) or (3R,4R) 4-(4-{6- chloro-2-[(1-cycloprop...)
Show SMILES Cc1c(Nc2ncc3cc(Cl)c(cc3n2)N2CCN(CC2)C2(C)COCC2O)cnn1C1CC1
PDB

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Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620887
PNG
((3S,4S) or (3R,4R) 2-[4-({6- chloro-7-[4-(4-hydrox...)
Show SMILES Cc1c(Nc2ncc3cc(Cl)c(cc3n2)N2CCN(CC2)C2COCC2O)cnn1C(C)(C)C#N
PDB

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Citation and Details
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50521218
PNG
(CHEMBL4434674)
Show SMILES COc1ncc(cc1NS(C)(=O)=O)-c1cc(-c2ncc(CN3C[C@H](C)O[C@H](C)C3)o2)c2cn[nH]c2c1 |r|
Show InChI InChI=1S/C24H28N6O5S/c1-14-11-30(12-15(2)34-14)13-18-9-26-23(35-18)19-5-16(6-21-20(19)10-27-28-21)17-7-22(29-36(4,31)32)24(33-3)25-8-17/h5-10,14-15,29H,11-13H2,1-4H3,(H,27,28)/t14-,15+
PDB
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Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of PI3KD (unknown origin) by HTRF assay


Bioorg Med Chem Lett 29: 2575-2580 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.004
BindingDB Entry DOI: 10.7270/Q2PC35RP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM620904
PNG
((3S,4S) or (3R,4R) 4-[4-(6- chloro-2-{[1-(2,2-(R) ...)
Show SMILES Cc1c(Nc2ncc3cc(Cl)c(cc3n2)N2CCN(CC2)C2(C)COCC2O)cnn1C1CC1(F)F
PDB

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More data for this
Ligand-Target Pair
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