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Compile Data Set for Download or QSAR

Found 1250 hits with Last Name = 'alhassan' and Initial = 'a'   
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
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
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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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))
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 0.130n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288448
PNG
(US10087188, Example 55 | {(1R,3R)-3-[8-amino- 1-(4...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@@H](CC(O)=O)C1 |r|
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n/an/a 0.160n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288442
PNG
((1S,3S)-3-[8-amino-1- (4-{[4- (trifluoromethyl) py...)
Show SMILES CC(C)[C@@]1(CC[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 0.160n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288562
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)C12CCC(CC1)(CC2)C(O)=O
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n/an/a 0.160n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288528
PNG
((1R,3R)-3-[8-amino- 1-(2-fluoro-4-{[4- (trifluorom...)
Show SMILES C[C@]1(CC[C@](C)(C1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r|
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n/an/a 0.170n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288447
PNG
(US10087188, Example 54 | {(1S,3R)-3-[8-amino- 1-(4...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H](CC(O)=O)C1 |r|
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n/an/a 0.180n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288561
PNG
(4-(8-amino-1-{4-[(4- cyclopropylpyridin-2- yl)carb...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C3CC3)c12)C12CCC(CC1)(CC2)C(O)=O
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n/an/a 0.190n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
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
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 0.200n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
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))
BDBM288461
PNG
(5-[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)(CCC2)C(O)=O |(-3.42,.1,;-3.42,-1.44,;-4.75,-2.21,;-4.75,-3.75,;-3.42,-4.52,;-2.08,-3.75,;-.62,-4.22,;.29,-2.98,;-.62,-1.73,;-.22,-.24,;1.27,.16,;1.67,1.64,;.58,2.73,;-.91,2.33,;-1.31,.85,;.98,4.22,;-.11,5.31,;2.46,4.62,;2.86,6.11,;1.77,7.2,;2.17,8.68,;3.66,9.08,;4.75,7.99,;4.35,6.51,;1.08,9.77,;-.4,9.37,;1.48,11.26,;2.57,10.17,;-2.08,-2.21,;-.22,-5.71,;-1.31,-6.8,;-.91,-8.29,;.58,-8.68,;1.67,-7.59,;1.27,-6.11,;2.31,-8.29,;2.31,-6.75,;1.32,-5.71,;.18,-10.17,;-1.31,-10.57,;1.27,-11.26,)|
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n/an/a 0.230n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288524
PNG
((1R,3R)-3-[8-amino- 1-(2-chloro-4-{[4- (trifluorom...)
Show SMILES C[C@]1(CC[C@](C)(C1)c1nc(-c2ccc(cc2Cl)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r|
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n/an/a 0.25n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288508
PNG
((1S,3R)-3-[8-amino-1- (2-fluoro-6-methoxy- 4-{[4- ...)
Show SMILES COc1cc(cc(F)c1-c1nc([C@@H]2CC[C@](C)(C(O)=O)C2(C)C)n2ccnc(N)c12)C(=O)Nc1cc(ccn1)C(F)(F)F |r,wU:12.12,15.17,wD:15.16,(1.96,-3.6,;2.36,-2.11,;1.27,-1.02,;1.67,.47,;.58,1.56,;-.91,1.16,;-1.31,-.33,;-2.8,.07,;-.22,-1.42,;-.62,-2.91,;.29,-4.15,;-.62,-5.4,;.15,-6.73,;-.75,-7.98,;.15,-9.22,;1.62,-8.75,;2.39,-10.08,;3.16,-8.75,;3.93,-10.08,;3.93,-7.41,;1.62,-7.21,;3.16,-7.21,;2.39,-5.87,;-2.08,-4.92,;-3.42,-5.69,;-4.75,-4.92,;-4.75,-3.38,;-3.42,-2.61,;-3.42,-1.07,;-2.08,-3.38,;.98,3.04,;-.11,4.13,;2.46,3.44,;2.86,4.93,;1.77,6.02,;2.17,7.51,;3.66,7.9,;4.75,6.82,;4.35,5.33,;1.08,8.59,;-.4,8.2,;1.48,10.08,;-.01,9.68,)|
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n/an/a 0.260n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288443
PNG
(US10087188, Example 50 | {(1R,3S)-3-[8-amino- 1-(4...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CC[C@@H](CC(O)=O)C1 |r|
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n/an/a 0.260n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288416
PNG
(US10087188, Example 21)
Show SMILES CC1(CCC(C)(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O
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n/an/a 0.270n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288549
PNG
((1R,3S)-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 0.280n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288563
PNG
(4-[8-amino-1-(2- methoxy-4-{[4- (trifluoromethyl) ...)
Show SMILES COc1cc(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 0.290n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288444
PNG
(US10087188, Example 51 | {(1S,3S)-3-[8-amino- 1-(4...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CC[C@H](CC(O)=O)C1 |r|
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n/an/a 0.290n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
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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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))
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))
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))
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))
BDBM288518
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 0.340n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
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 0.340n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288529
PNG
((1R,3R)-3-[8-amino- 1-(4-{[4- (trifluoromethyl) py...)
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 0.340n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288514
PNG
((1S,3R)-3-(8-amino-1- {4-[(4- cyclopropylpyridin-2...)
Show SMILES CCOc1cc(cc(F)c1-c1nc([C@@H]2CC[C@](C)(C(O)=O)C2(C)C)n2ccnc(N)c12)C(=O)Nc1cc(ccn1)C1CC1 |r,wU:13.13,16.18,wD:16.17,(4.24,-.22,;3.85,-1.71,;2.36,-2.11,;1.27,-1.02,;1.67,.47,;.58,1.56,;-.91,1.16,;-1.31,-.33,;-2.8,-.73,;-.22,-1.42,;-.62,-2.91,;.29,-4.15,;-.62,-5.4,;.15,-6.73,;-.75,-7.98,;.15,-9.22,;1.62,-8.75,;2.39,-10.08,;3.16,-8.75,;3.93,-7.41,;3.93,-10.08,;1.62,-7.21,;3.16,-7.21,;2.39,-5.87,;-2.08,-4.92,;-3.42,-5.69,;-4.75,-4.92,;-4.75,-3.38,;-3.42,-2.61,;-3.42,-1.07,;-2.08,-3.38,;.98,3.04,;-.11,4.13,;2.46,3.44,;2.86,4.93,;1.77,6.02,;2.17,7.51,;3.66,7.9,;4.75,6.82,;4.35,5.33,;1.08,8.59,;.69,10.08,;-.4,8.99,)|
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n/an/a 0.370n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288462
PNG
((1S,3R)-3-[8-amino-1- (4-{[4- (trifluoromethyl) py...)
Show SMILES CC1(C)[C@@H](CC[C@]1(C)C(O)=O)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
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n/an/a 0.370n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288567
PNG
(US10087188, Example 175)
Show SMILES C[C@H]1CO[C@H](CN1C(=O)C12CC(C1)(C2)C(O)=O)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
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n/an/a 0.370n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288532
PNG
((1R,3r,5S,6s)-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 0.380n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288543
PNG
(4-[8-amino-1-(2- chloro-4-{[4- (trifluoromethyl) p...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3Cl)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12CCC(CC1)(CC2)C(O)=O
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n/an/a 0.380n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288355
PNG
((1S,3R)-3-[8- amino-1-(2- fluoro-4-{[4- (trifluoro...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)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 0.390n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288460
PNG
(5-[8-amino-1-(2- ethoxy-4-{[4- (trifluoromethyl) p...)
Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)C12CCC(CC1)(CCC2)C(O)=O)C(=O)Nc1cc(ccn1)C(F)(F)F |(3.05,-3.51,;1.96,-2.42,;2.36,-.93,;1.27,.16,;1.67,1.64,;.58,2.73,;-.91,2.33,;-1.31,.85,;-.22,-.24,;-.62,-1.73,;.29,-2.98,;-.62,-4.22,;-2.08,-3.75,;-3.42,-4.52,;-4.75,-3.75,;-4.75,-2.21,;-3.42,-1.44,;-3.42,.1,;-2.08,-2.21,;-.22,-5.71,;-1.31,-6.8,;-.91,-8.29,;.58,-8.68,;1.67,-7.59,;1.27,-6.11,;2.31,-8.29,;2.31,-6.75,;1.32,-5.71,;.18,-10.17,;-1.31,-10.57,;1.27,-11.26,;.98,4.22,;-.11,5.31,;2.46,4.62,;2.86,6.11,;1.77,7.2,;2.17,8.68,;3.66,9.08,;4.75,7.99,;4.35,6.51,;1.08,9.77,;-.4,9.37,;1.48,11.26,;2.57,10.17,)|
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n/an/a 0.390n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
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 0.390n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
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
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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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))
BDBM288553
PNG
(4-[8-amino-1-(2- hydroxy-4-{[4- (trifluoromethyl) ...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3O)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12CCC(CC1)(CC2)C(O)=O
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n/an/a 0.410n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288469
PNG
(4-(8-amino-1-(4-((4- cyanopyridin-2- yl)carbamoyl)...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(ccn3)C#N)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,;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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Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM255336
PNG
(US10087188, Example 43 | US9481682, 86)
Show SMILES CC(C)(N1C[C@@H]2CC[C@H](CN2C(=O)C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r|
Show InChI InChI=1/C31H31F3N8O4/c1-30(2,29(45)46)40-15-21-8-7-19(14-42(21)23(43)16-40)27-39-24(25-26(35)37-11-12-41(25)27)17-3-5-18(6-4-17)28(44)38-22-13-20(9-10-36-22)31(32,33)34/h3-6,9-13,19,21H,7-8,14-16H2,1-2H3,(H2,35,37)(H,45,46)(H,36,38,44)/t19-,21+/s2
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Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288589
PNG
(US10087188, Example 200 | trans-4-{(2R,5S)-2-[8-am...)
Show SMILES C[C@H]1CO[C@H](CN1[C@H]1CC[C@@](C)(CC1)C(O)=O)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)ncc(Cl)n12 |r,wU:4.18,7.7,1.0,10.11,wD:10.15,(-1,-10.1,;-1.4,-8.61,;-2.89,-8.21,;-3.29,-6.72,;-2.2,-5.63,;-.71,-6.03,;-.31,-7.52,;1.18,-7.92,;2.27,-6.83,;3.75,-7.23,;4.15,-8.72,;5.24,-7.63,;3.06,-9.81,;1.57,-9.41,;5.64,-9.12,;6.73,-8.03,;6.04,-10.6,;-2.6,-4.15,;-1.69,-2.9,;-2.6,-1.66,;-2.05,.48,;-.57,.88,;-.17,2.37,;-1.26,3.46,;-2.74,3.06,;-3.14,1.57,;-4.63,1.17,;-.86,4.94,;-1.95,6.03,;.63,5.34,;1.03,6.83,;2.52,7.23,;2.91,8.72,;1.83,9.81,;.34,9.41,;-.06,7.92,;4.4,9.12,;4.8,10.6,;5.49,8.03,;5.89,9.51,;-4.06,-2.13,;-5.39,-1.36,;-5.39,.18,;-6.73,-2.13,;-6.73,-3.67,;-5.39,-4.44,;-5.39,-5.98,;-4.06,-3.67,)|
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Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288527
PNG
((1R,3R,5S,6r)-3-[8- amino-1-(2-ethoxy-4- {[4- (tri...)
Show SMILES CCOc1cc(ccc1-c1nc([C@H]2C[C@H]3[C@@H](C2)[C@@H]3C(O)=O)n2ccnc(N)c12)C(=O)Nc1cc(ccn1)C(F)(F)F |r|
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n/an/a 0.430n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288477
PNG
((1S,3R)-3-[8-amino-1- (2-ethoxy-4-{[4- (trifluorom...)
Show SMILES CCOc1cc(ccc1-c1nc([C@@H]2CC[C@](C)(C(O)=O)C2(C)C)n2ccnc(N)c12)C(=O)Nc1cc(ccn1)C(F)(F)F |r|
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Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288519
PNG
((1S,3S)-3-[8-amino-1- (2-ethoxy-6-fluoro-4- {[4- (...)
Show SMILES CCOc1cc(cc(F)c1-c1nc(n2ccnc(N)c12)[C@@]1(C)CC[C@@](C)(C1)C(O)=O)C(=O)Nc1cc(ccn1)C(F)(F)F |r,wU:24.30,20.23,wD:24.27,(4.71,-3.47,;3.63,-2.38,;2.14,-2.78,;1.05,-1.69,;1.45,-.2,;.36,.89,;-1.13,.49,;-1.53,-1,;-3.02,-1.4,;-.44,-2.09,;-.84,-3.57,;.07,-4.82,;-.84,-6.07,;-2.3,-5.59,;-3.64,-6.36,;-4.97,-5.59,;-4.97,-4.05,;-3.64,-3.28,;-3.64,-1.74,;-2.3,-4.05,;-.07,-7.4,;-1.61,-7.4,;-.07,-8.94,;1.4,-9.42,;2.3,-8.17,;3.64,-8.94,;1.4,-6.92,;3.64,-7.4,;4.97,-8.17,;3.64,-5.86,;.76,2.38,;-.33,3.47,;2.24,2.77,;2.64,4.26,;1.55,5.35,;1.95,6.84,;3.44,7.24,;4.53,6.15,;4.13,4.66,;.86,7.93,;-.62,7.53,;1.26,9.42,;-.23,9.02,)|
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Merck Sharp & Dohme Corp.

US Patent




US Patent US10087188 (2018)


BindingDB Entry DOI: 10.7270/Q2GF0WJC
More data for this
Ligand-Target Pair
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