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Compile Data Set for Download or QSAR

Found 593 hits with Last Name = 'gao' and Initial = 'yd'   
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
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50003020
PNG
(MK-3102 | OMARIGLIPTIN | US10155775, Omarigliptin)
Show SMILES CS(=O)(=O)n1cc2CN(Cc2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F |r|
Show InChI InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of DPP4 (unknown origin)


J Med Chem 57: 3205-12 (2014)


Article DOI: 10.1021/jm401992e
BindingDB Entry DOI: 10.7270/Q2WD423H
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288531
PNG
((1R,3R,5S,6r)-3-[8- amino-1-(4-{[4- (trifluorometh...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1C[C@H]2[C@@H](C1)[C@@H]2C(O)=O |r|
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n/an/a 0.100n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288463
PNG
(4-(8-amino-1-(2- fluoro-4-((4- (trifluoromethyl) p...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12C3C4C1C1C2C3C41C(O)=O |(-5.29,2.33,;-5.68,.84,;-7.19,.52,;-7.67,-.95,;-6.64,-2.09,;-5.13,-1.77,;-3.88,-2.68,;-2.64,-1.77,;-3.11,-.31,;-2.34,1.03,;-3.11,2.36,;-2.34,3.69,;-.8,3.69,;-.03,2.36,;-.8,1.03,;-.03,-.31,;-.03,5.03,;-.8,6.36,;1.51,5.03,;2.28,6.36,;3.82,6.36,;4.59,7.7,;3.82,9.03,;2.28,9.03,;1.51,7.7,;6.13,7.7,;6.9,9.03,;6.9,6.36,;7.67,7.7,;-4.65,-.31,;-3.88,-4.22,;-2.4,-4.61,;-1.63,-5.95,;-3.11,-5.55,;-4.45,-6.32,;-5.22,-4.99,;-3.73,-5.38,;-2.96,-6.72,;-2.96,-8.26,;-4.3,-9.03,;-1.63,-9.03,)|
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n/an/a 0.100n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233382
PNG
(CHEMBL4074833)
Show SMILES C[C@@]1(CCC[C@](C)(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r|
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n/an/a 0.100n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50228403
PNG
((R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-met...)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 preincubated for 30 mins followed by Gly-Pro-AMC addition measured for 50 mins by continuous fluorescence assay


ACS Med Chem Lett 7: 498-501 (2016)


BindingDB Entry DOI: 10.7270/Q2CN75SM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170939
PNG
(CHEMBL3806052)
Show SMILES N[C@H]1C[C@H](CO[C@@H]1c1cc(F)ccc1F)N1Cc2nn3nccnc3c2C1 |r|
Show InChI InChI=1/C18H18F2N6O/c19-10-1-2-14(20)12(5-10)17-15(21)6-11(9-27-17)25-7-13-16(8-25)24-26-18(13)22-3-4-23-26/h1-5,11,15,17H,6-9,21H2/t11-,15+,17-/s2
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n/an/a 0.120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170919
PNG
(CHEMBL3805966)
Show SMILES Cc1cc2ncc3CN(Cc3n2n1)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F |r|
Show InChI InChI=1/C21H22F3N5/c1-11-4-21-26-8-12-9-28(10-20(12)29(21)27-11)13-2-3-14(19(25)5-13)15-6-17(23)18(24)7-16(15)22/h4,6-8,13-14,19H,2-3,5,9-10,25H2,1H3/t13-,14+,19-/s2
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n/an/a 0.140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50258001
PNG
(CHEMBL492370 | N-(3,4-dichlorophenyl)-1-(methylsul...)
Show SMILES CS(=O)(=O)N1CC2(CCN(CC2)C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C20H21Cl2N3O3S/c1-29(27,28)25-13-20(15-4-2-3-5-18(15)25)8-10-24(11-9-20)19(26)23-14-6-7-16(21)17(22)12-14/h2-7,12H,8-11,13H2,1H3,(H,23,26)
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n/an/a 0.200n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from human recombinant Y5 receptor expressed in mouse LMtk cells


Bioorg Med Chem Lett 19: 1564-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.035
BindingDB Entry DOI: 10.7270/Q2TQ61FT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288560
PNG
(4-[8-amino-1-(4-{[4- (trifluoromethyl) pyridin-2- ...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12CCC(CC1)(CC2)C(O)=O
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n/an/a 0.200n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288473
PNG
((1S,3R)-3-[8-amino-1- (4-{[4- (trifluoromethyl) py...)
Show SMILES C[C@@]1(CC[C@](C)(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r|
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n/an/a 0.200n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233392
PNG
(CHEMBL4068131)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@]12CC[C@@](CC1)(C2)C(O)=O |r|
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n/an/a 0.200n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233389
PNG
(CHEMBL4070865)
Show SMILES NC(=O)[C@H]1CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
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n/an/a 0.200n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170922
PNG
(CHEMBL3805629)
Show SMILES Cc1nc2ncc3CN(Cc3n2n1)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F |r|
Show InChI InChI=1/C20H21F3N6/c1-10-26-20-25-7-11-8-28(9-19(11)29(20)27-10)12-2-3-13(18(24)4-12)14-5-16(22)17(23)6-15(14)21/h5-7,12-13,18H,2-4,8-9,24H2,1H3/t12-,13+,18-/s2
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n/an/a 0.230n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170923
PNG
(CHEMBL3806041)
Show SMILES N[C@H]1C[C@H](CC[C@@H]1c1cc(F)c(F)cc1F)N1Cc2cnc3nnc(C4CC4)n3c2C1 |r|
Show InChI InChI=1/C22H23F3N6/c23-16-7-18(25)17(24)6-15(16)14-4-3-13(5-19(14)26)30-9-12-8-27-22-29-28-21(11-1-2-11)31(22)20(12)10-30/h6-8,11,13-14,19H,1-5,9-10,26H2/t13-,14+,19-/s2
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n/an/a 0.240n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM13528
PNG
((3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)buta...)
Show SMILES N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1Cn1cccn1)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C19H22F3N5O2/c20-14-10-16(22)15(21)8-12(14)7-13(23)9-18(28)27-6-1-3-24-19(29)17(27)11-26-5-2-4-25-26/h2,4-5,8,10,13,17H,1,3,6-7,9,11,23H2,(H,24,29)/t13-,17-/m1/s1
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n/an/a 0.290n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 49-52 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.099
BindingDB Entry DOI: 10.7270/Q2F47MC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267790
PNG
(4-(8-amino-3-{(3R,6S)-6-methyl-1-[(3-methyloxetan-...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C1CC1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288564
PNG
(4-[8-amino-1-(2- ethoxy-4-{[4- (trifluoromethyl) p...)
Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)C12CCC(CC1)(CC2)C(O)=O)C(=O)Nc1cc(ccn1)C(F)(F)F
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233388
PNG
(CHEMBL4081452)
Show SMILES Cn1nnnc1[C@H]1CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233391
PNG
(CHEMBL4081444)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@]12CC[C@@](CC1)(CCC2)C(O)=O |r,wU:29.32,32.43,(2.92,-37.12,;2.92,-38.66,;1.59,-39.44,;1.59,-40.98,;2.92,-41.74,;4.24,-40.98,;5.71,-41.47,;6.62,-40.21,;5.71,-38.97,;6.19,-37.51,;7.7,-37.19,;8.17,-35.73,;7.14,-34.58,;5.62,-34.9,;5.16,-36.37,;7.62,-33.11,;6.58,-31.98,;9.13,-32.79,;9.6,-31.33,;8.56,-30.19,;9.03,-28.73,;10.54,-28.4,;11.57,-29.55,;11.1,-31.02,;8,-27.59,;7.05,-26.56,;8.24,-26,;6.39,-27.68,;4.24,-39.44,;6.44,-42.82,;7.97,-42.88,;8.68,-44.25,;7.86,-45.54,;6.32,-45.48,;5.61,-44.13,;9.47,-44.29,;9.08,-42.82,;7.75,-42.05,;8.57,-46.91,;7.74,-48.22,;10.11,-46.98,)|
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233386
PNG
(CHEMBL4100424)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCC[C@@H](C1)c1nnc[nH]1 |r|
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288308
PNG
(US10087188, Example 1 | US10087188, Example 6)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCC[C@@H](C1)C(O)=O |r|
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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233393
PNG
(CHEMBL4096195)
Show SMILES CC(C)[C@]1(CC[C@](C)(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r|
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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288429
PNG
(3-[8-amino-1-(4-{[4- (trifluoromethyl) pyridin-2- ...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12CC(C1)(C2)C(O)=O
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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288492
PNG
((1R,2R,5R)-5-[8- amino-1-(4-{[4- (trifluoromethyl)...)
Show SMILES CC(C)[C@H]1CC[C@H](C[C@H]1C(O)=O)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM13527
PNG
((3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)buta...)
Show SMILES N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1Cc1ccccn1)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C21H23F3N4O2/c22-16-12-18(24)17(23)9-13(16)8-14(25)10-20(29)28-7-3-6-27-21(30)19(28)11-15-4-1-2-5-26-15/h1-2,4-5,9,12,14,19H,3,6-8,10-11,25H2,(H,27,30)/t14-,19-/m1/s1
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n/an/a 0.490n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 49-52 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.099
BindingDB Entry DOI: 10.7270/Q2F47MC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233385
PNG
(CHEMBL4062247)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCC[C@@H](C1)c1nn[nH]n1 |r|
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n/an/a 0.5n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288550
PNG
(US10087188, Example 158 | cis-4-[8-amino-1-(4- {[4...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@@H](CC1)C(O)=O |r,wU:29.32,32.39,(-4.9,.8,;-4.9,-.74,;-6.24,-1.51,;-6.24,-3.05,;-4.9,-3.82,;-3.57,-3.05,;-2.1,-3.53,;-1.2,-2.28,;-2.1,-1.04,;-1.71,.45,;-.22,.85,;.18,2.33,;-.91,3.42,;-2.4,3.03,;-2.8,1.54,;-.51,4.91,;-1.6,6,;.98,5.31,;1.38,6.8,;2.86,7.2,;3.26,8.68,;2.17,9.77,;.69,9.37,;.29,7.89,;4.75,9.08,;5.84,7.99,;5.15,10.57,;6.24,9.48,;-3.57,-1.51,;-1.71,-5.02,;-2.8,-6.11,;-2.4,-7.59,;-.91,-7.99,;.18,-6.9,;-.22,-5.42,;-.51,-9.48,;.98,-9.88,;-1.6,-10.57,)|
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n/an/a 0.5n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
BRS3


(Homo sapiens (Human))
BDBM50381917
PNG
(CHEMBL2023112)
Show SMILES CC(C)(C(N)=O)c1cccc2Nc3nc(ccc3CN(c12)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(F)(F)F
Show InChI InChI=1S/C24H20F6N4O4S/c1-22(2,21(31)35)16-4-3-5-17-19(16)34(12-13-6-11-18(23(25,26)27)33-20(13)32-17)39(36,37)15-9-7-14(8-10-15)38-24(28,29)30/h3-11H,12H2,1-2H3,(H2,31,35)(H,32,33)
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of 125I-dY-peptide from human BRS3 expressed in NFAT-CHO cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 20: 2845-9 (2012)


Article DOI: 10.1016/j.bmc.2012.03.029
BindingDB Entry DOI: 10.7270/Q2F190R8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170929
PNG
(CHEMBL3805751)
Show SMILES Cc1ccn2nc3CN(Cc3c2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F |r|
Show InChI InChI=1/C20H20F3N5O/c1-10-2-3-28-20(25-10)13-7-27(8-18(13)26-28)11-4-17(24)19(29-9-11)12-5-15(22)16(23)6-14(12)21/h2-3,5-6,11,17,19H,4,7-9,24H2,1H3/t11-,17+,19-/s2
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233396
PNG
(CHEMBL4059483)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCC[C@@H](C1)c1n[nH]c(=O)o1 |r|
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n/an/a 0.5n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170953
PNG
(CHEMBL3805154)
Show SMILES Cc1cc(O)n2nc3CN(Cc3c2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F |r|
Show InChI InChI=1/C20H20F3N5O2/c1-9-2-18(29)28-20(25-9)12-6-27(7-17(12)26-28)10-3-16(24)19(30-8-10)11-4-14(22)15(23)5-13(11)21/h2,4-5,10,16,19,29H,3,6-8,24H2,1H3/t10-,16+,19-/s2
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
BRS3


(Homo sapiens (Human))
BDBM50381918
PNG
(CHEMBL2023113)
Show SMILES NC(=O)C1(CCC1)c1cccc2Nc3nc(ccc3CN(c12)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(F)(F)F
Show InChI InChI=1S/C25H20F6N4O4S/c26-24(27,28)19-10-5-14-13-35(40(37,38)16-8-6-15(7-9-16)39-25(29,30)31)20-17(23(22(32)36)11-2-12-23)3-1-4-18(20)33-21(14)34-19/h1,3-10H,2,11-13H2,(H2,32,36)(H,33,34)
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of 125I-dY-peptide from human BRS3 expressed in NFAT-CHO cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 20: 2845-9 (2012)


Article DOI: 10.1016/j.bmc.2012.03.029
BindingDB Entry DOI: 10.7270/Q2F190R8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170921
PNG
(CHEMBL3806023)
Show SMILES Cc1nnc2ncc3CN(Cc3n12)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F |r|
Show InChI InChI=1/C20H21F3N6/c1-10-26-27-20-25-7-11-8-28(9-19(11)29(10)20)12-2-3-13(18(24)4-12)14-5-16(22)17(23)6-15(14)21/h5-7,12-13,18H,2-4,8-9,24H2,1H3/t12-,13+,18-/s2
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n/an/a 0.560n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50258232
PNG
(1-(Methylsulfonyl)-N-(5-phenylpyrimidin-2-yl)-1,2-...)
Show SMILES CS(=O)(=O)N1CC2(CCN(CC2)C(=O)Nc2ncc(cn2)-c2ccccc2)c2ccccc12
Show InChI InChI=1S/C24H25N5O3S/c1-33(31,32)29-17-24(20-9-5-6-10-21(20)29)11-13-28(14-12-24)23(30)27-22-25-15-19(16-26-22)18-7-3-2-4-8-18/h2-10,15-16H,11-14,17H2,1H3,(H,25,26,27,30)
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n/an/a 0.570n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from human recombinant Y5 receptor expressed in mouse LMtk cells


Bioorg Med Chem Lett 19: 1564-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.035
BindingDB Entry DOI: 10.7270/Q2TQ61FT
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170957
PNG
(CHEMBL3806157)
Show SMILES Cc1cc2ncc3CN(Cc3n2n1)[C@H]1CC[C@@H]([C@@H](N)C1)c1cc(F)ccc1F |r|
Show InChI InChI=1/C21H23F2N5/c1-12-6-21-25-9-13-10-27(11-20(13)28(21)26-12)15-3-4-16(19(24)8-15)17-7-14(22)2-5-18(17)23/h2,5-7,9,15-16,19H,3-4,8,10-11,24H2,1H3/t15-,16+,19-/s2
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170952
PNG
(CHEMBL3806310)
Show SMILES Cc1cc(O)nc2c3CN(Cc3nn12)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F |r|
Show InChI InChI=1/C20H20F3N5O2/c1-9-2-18(29)25-20-12-6-27(7-17(12)26-28(9)20)10-3-16(24)19(30-8-10)11-4-14(22)15(23)5-13(11)21/h2,4-5,10,16,19H,3,6-8,24H2,1H3,(H,25,29)/t10-,16+,19-/s2
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233387
PNG
(CHEMBL4082411)
Show SMILES Cn1nnc(n1)[C@H]1CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
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n/an/a 0.600n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
BRS3


(Homo sapiens (Human))
BDBM50381916
PNG
(CHEMBL2023111)
Show SMILES CC(C)(O)c1nc(no1)C1(CCC1)c1cccc2Nc3nc(ccc3CN(c12)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(F)(F)F
Show InChI InChI=1S/C29H25F6N5O5S/c1-26(2,41)25-38-24(39-45-25)27(13-4-14-27)19-5-3-6-20-22(19)40(15-16-7-12-21(28(30,31)32)37-23(16)36-20)46(42,43)18-10-8-17(9-11-18)44-29(33,34)35/h3,5-12,41H,4,13-15H2,1-2H3,(H,36,37)
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of 125I-dY-peptide from human BRS3 expressed in NFAT-CHO cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 20: 2845-9 (2012)


Article DOI: 10.1016/j.bmc.2012.03.029
BindingDB Entry DOI: 10.7270/Q2F190R8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170934
PNG
(CHEMBL3806021)
Show SMILES Cc1ccnc2c3CN(Cc3nn12)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F |r|
Show InChI InChI=1/C20H20F3N5O/c1-10-2-3-25-20-13-7-27(8-18(13)26-28(10)20)11-4-17(24)19(29-9-11)12-5-15(22)16(23)6-14(12)21/h2-3,5-6,11,17,19H,4,7-9,24H2,1H3/t11-,17+,19-/s2
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50212925
PNG
((1S,2R,5S)-5-(5H-pyrrolo[3,4-d]pyrimidin-6(7H)-yl)...)
Show SMILES N[C@H]1C[C@H](CC[C@@H]1c1cc(F)c(F)cc1F)N1Cc2cncnc2C1
Show InChI InChI=1S/C18H19F3N4/c19-14-5-16(21)15(20)4-13(14)12-2-1-11(3-17(12)22)25-7-10-6-23-9-24-18(10)8-25/h4-6,9,11-12,17H,1-3,7-8,22H2/t11-,12+,17-/m0/s1
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n/an/a 0.670n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 17: 3877-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.106
BindingDB Entry DOI: 10.7270/Q20K2884
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170927
PNG
(CHEMBL3806216)
Show SMILES N[C@H]1C[C@H](CO[C@@H]1c1cc(F)ccc1F)N1Cc2nn3cccnc3c2C1 |r|
Show InChI InChI=1/C19H19F2N5O/c20-11-2-3-15(21)13(6-11)18-16(22)7-12(10-27-18)25-8-14-17(9-25)24-26-5-1-4-23-19(14)26/h1-6,12,16,18H,7-10,22H2/t12-,16+,18-/s2
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170920
PNG
(CHEMBL3806029)
Show SMILES Cc1cc2ncc3CN(Cc3n2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F |r|
Show InChI InChI=1/C20H20F3N5O/c1-10-2-19-25-6-11-7-27(8-18(11)28(19)26-10)12-3-17(24)20(29-9-12)13-4-15(22)16(23)5-14(13)21/h2,4-6,12,17,20H,3,7-9,24H2,1H3/t12-,17+,20-/s2
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
BRS3


(Homo sapiens (Human))
BDBM50400247
PNG
(CHEMBL2179918)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2ccc3ncccc3c12)C(F)(F)F
Show InChI InChI=1S/C26H23F3N4O2S/c1-25(2,3)17-7-9-18(10-8-17)36(34,35)33-15-16-6-13-22(26(27,28)29)32-24(16)31-21-12-11-20-19(23(21)33)5-4-14-30-20/h4-14H,15H2,1-3H3,(H,31,32)
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n/an/a 0.700n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid sc...


ACS Med Chem Lett 2: 933-937 (2011)


Article DOI: 10.1021/ml200207w
BindingDB Entry DOI: 10.7270/Q25Q4X77
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50170956
PNG
(CHEMBL3805294)
Show SMILES Cc1cc2ncc3CN(Cc3n2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F |r|
Show InChI InChI=1/C20H21F2N5O/c1-11-4-19-24-7-12-8-26(9-18(12)27(19)25-11)14-6-17(23)20(28-10-14)15-5-13(21)2-3-16(15)22/h2-5,7,14,17,20H,6,8-10,23H2,1H3/t14-,17+,20-/s2
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 26: 2622-6 (2016)


BindingDB Entry DOI: 10.7270/Q2Z321JP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288374
PNG
(US10087188, Example 13)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@@H](C1)C(O)=O |r|
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n/an/a 0.800n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50258191
PNG
(1-(Methylsulfonyl)-N-(6-phenylpyridin-3-yl)-1,2-di...)
Show SMILES CS(=O)(=O)N1CC2(CCN(CC2)C(=O)Nc2ccc(nc2)-c2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H26N4O3S/c1-33(31,32)29-18-25(21-9-5-6-10-23(21)29)13-15-28(16-14-25)24(30)27-20-11-12-22(26-17-20)19-7-3-2-4-8-19/h2-12,17H,13-16,18H2,1H3,(H,27,30)
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n/an/a 0.820n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from human recombinant Y5 receptor expressed in mouse LMtk cells


Bioorg Med Chem Lett 19: 1564-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.035
BindingDB Entry DOI: 10.7270/Q2TQ61FT
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50258053
PNG
(CHEMBL492568 | N-(biphenyl-4-yl)-1-(methylsulfonyl...)
Show SMILES CS(=O)(=O)N1CC2(CCN(CC2)C(=O)Nc2ccc(cc2)-c2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H27N3O3S/c1-33(31,32)29-19-26(23-9-5-6-10-24(23)29)15-17-28(18-16-26)25(30)27-22-13-11-21(12-14-22)20-7-3-2-4-8-20/h2-14H,15-19H2,1H3,(H,27,30)
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n/an/a 0.850n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from human recombinant Y5 receptor expressed in mouse LMtk cells


Bioorg Med Chem Lett 19: 1564-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.035
BindingDB Entry DOI: 10.7270/Q2TQ61FT
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50258194
PNG
(1-(Methylsulfonyl)-N-(2-phenylpyrimidin-5-yl)-1,2-...)
Show SMILES CS(=O)(=O)N1CC2(CCN(CC2)C(=O)Nc2cnc(nc2)-c2ccccc2)c2ccccc12
Show InChI InChI=1S/C24H25N5O3S/c1-33(31,32)29-17-24(20-9-5-6-10-21(20)29)11-13-28(14-12-24)23(30)27-19-15-25-22(26-16-19)18-7-3-2-4-8-18/h2-10,15-16H,11-14,17H2,1H3,(H,27,30)
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n/an/a 0.860n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from human recombinant Y5 receptor expressed in mouse LMtk cells


Bioorg Med Chem Lett 19: 1564-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.035
BindingDB Entry DOI: 10.7270/Q2TQ61FT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288546
PNG
((1S,3R)-3-[8-amino-1- (4-{[4- (trifluoromethyl) py...)
Show SMILES C[C@@]1(CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r|
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n/an/a 0.900n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
BRS3


(Homo sapiens (Human))
BDBM50400254
PNG
(CHEMBL2179911)
Show SMILES Cc1cccc2Nc3nc(ccc3CN(c12)S(=O)(=O)c1ccc(cc1)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C24H24F3N3O2S/c1-15-6-5-7-19-21(15)30(14-16-8-13-20(24(25,26)27)29-22(16)28-19)33(31,32)18-11-9-17(10-12-18)23(2,3)4/h5-13H,14H2,1-4H3,(H,28,29)
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n/an/a 0.900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid sc...


ACS Med Chem Lett 2: 933-937 (2011)


Article DOI: 10.1021/ml200207w
BindingDB Entry DOI: 10.7270/Q25Q4X77
More data for this
Ligand-Target Pair
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