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Compile Data Set for Download or QSAR

Found 2734 hits with Last Name = 'gao' and Initial = 'x'   
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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50256911
PNG
(CHEMBL4095621)
PDB

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0.350n/an/an/an/an/an/an/an/a



The Reproductive Medicine Special Hospital of the First Hospital of Lanzhou University, Key Laboratory for Reproductive Medicine and Embryo Gansu Province, China.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2119-2123 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.067
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50256914
PNG
(CHEMBL4061665)
PDB

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0.420n/an/an/an/an/an/an/an/a



The Reproductive Medicine Special Hospital of the First Hospital of Lanzhou University, Key Laboratory for Reproductive Medicine and Embryo Gansu Province, China.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2119-2123 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.067
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50256915
PNG
(CHEMBL4068851)
PDB

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1.20n/an/an/an/an/an/an/an/a



The Reproductive Medicine Special Hospital of the First Hospital of Lanzhou University, Key Laboratory for Reproductive Medicine and Embryo Gansu Province, China.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2119-2123 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.067
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21123
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C23H29N5O5/c1-14(27-23(33)18(24)11-16-7-9-17(29)10-8-16)22(32)26-13-20(30)28-19(21(25)31)12-15-5-3-2-4-6-15/h2-10,14,18-19,29H,11-13,24H2,1H3,(H2,25,31)(H,26,32)(H,27,33)(H,28,30)/t14-,18+,19+/m1/s1
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2.10n/an/an/an/an/an/an/an/a



The Reproductive Medicine Special Hospital of the First Hospital of Lanzhou University, Key Laboratory for Reproductive Medicine and Embryo Gansu Province, China.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2119-2123 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.067
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50222015
PNG
((1R,3aR,4aS,8aS,9S,9aS)-decahydro-1-methyl-3-oxo-9...)
Show SMILES CCOC(=O)N1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c2ccc(cn2)-c2cccc(F)c2)C1
Show InChI InChI=1S/C28H31FN2O4/c1-3-34-28(33)31-12-11-23-20(16-31)14-25-26(17(2)35-27(25)32)24(23)10-9-22-8-7-19(15-30-22)18-5-4-6-21(29)13-18/h4-10,13,15,17,20,23-26H,3,11-12,14,16H2,1-2H3/b10-9+/t17-,20-,23-,24+,25-,26+/m1/s1
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4.30n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]haTRAP from PAR1 in human platelet membrane


J Med Chem 50: 5147-60 (2007)


Article DOI: 10.1021/jm070704k
BindingDB Entry DOI: 10.7270/Q2SN08PK
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50095155
PNG
((S)-1-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionyl]...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/t26-,28-,29-,30-/m0/s1
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6.20n/an/an/an/an/an/an/an/a



The Reproductive Medicine Special Hospital of the First Hospital of Lanzhou University, Key Laboratory for Reproductive Medicine and Embryo Gansu Province, China.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2119-2123 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.067
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50256911
PNG
(CHEMBL4095621)
PDB

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101n/an/an/an/an/an/an/an/a



The Reproductive Medicine Special Hospital of the First Hospital of Lanzhou University, Key Laboratory for Reproductive Medicine and Embryo Gansu Province, China.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2119-2123 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.067
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50256916
PNG
(CHEMBL4096142)
PDB

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247n/an/an/an/an/an/an/an/a



The Reproductive Medicine Special Hospital of the First Hospital of Lanzhou University, Key Laboratory for Reproductive Medicine and Embryo Gansu Province, China.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2119-2123 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.067
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50232245
PNG
(CHEMBL4080105)
Show SMILES COc1cc(\C=C\C(=O)Nc2ccccc2)ccc1OCCCCCCN1CCCCC1
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480n/an/an/an/an/an/an/an/a



Hu'nan University

Curated by ChEMBL




Eur J Med Chem 126: 810-822 (2017)


BindingDB Entry DOI: 10.7270/Q2HH6N9M
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50401506
PNG
(CHEMBL2205895)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5c(C[C@]4(C)[C@H]3CC[C@]12C)cnn5-c1ccccc1 |r,t:13|
Show InChI InChI=1S/C33H44N2O2/c1-21(11-16-29(36)37)25-13-14-26-24-12-15-28-31(2,3)30-22(20-34-35(30)23-9-7-6-8-10-23)19-33(28,5)27(24)17-18-32(25,26)4/h6-10,15,20-21,24-27H,11-14,16-19H2,1-5H3,(H,36,37)/t21-,24+,25-,26+,27+,32-,33-/m1/s1
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840n/an/an/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Competitive inhibition of PTP1B by para-nitrophenyl phosphate release assay


Bioorg Med Chem Lett 22: 7237-42 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.040
BindingDB Entry DOI: 10.7270/Q2JH3NCP
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50256914
PNG
(CHEMBL4061665)
PDB

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840n/an/an/an/an/an/an/an/a



The Reproductive Medicine Special Hospital of the First Hospital of Lanzhou University, Key Laboratory for Reproductive Medicine and Embryo Gansu Province, China.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2119-2123 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.067
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50232245
PNG
(CHEMBL4080105)
Show SMILES COc1cc(\C=C\C(=O)Nc2ccccc2)ccc1OCCCCCCN1CCCCC1
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920n/an/an/an/an/an/an/an/a



Hu'nan University

Curated by ChEMBL




Eur J Med Chem 126: 810-822 (2017)


BindingDB Entry DOI: 10.7270/Q2HH6N9M
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50256915
PNG
(CHEMBL4068851)
PDB

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>1.00E+3n/an/an/an/an/an/an/an/a



The Reproductive Medicine Special Hospital of the First Hospital of Lanzhou University, Key Laboratory for Reproductive Medicine and Embryo Gansu Province, China.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2119-2123 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.067
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50045060
PNG
(CHEMBL3309789)
Show SMILES CCOC(=O)C(\O)=C\C(=O)c1cccc(Cn2cc(C(O)=O)c(=O)c3cc(I)ccc23)c1
Show InChI InChI=1S/C23H18INO7/c1-2-32-23(31)20(27)10-19(26)14-5-3-4-13(8-14)11-25-12-17(22(29)30)21(28)16-9-15(24)6-7-18(16)25/h3-10,12,27H,2,11H2,1H3,(H,29,30)/b20-10-
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1.33E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Competitive inhibition of PTP1B (unknown origin) using pNPP as substrate by Lineweaver-Burk plot


Bioorg Med Chem 22: 3670-83 (2014)


Article DOI: 10.1016/j.bmc.2014.05.028
BindingDB Entry DOI: 10.7270/Q2G44RX2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50393715
PNG
(CHEMBL2158994)
Show SMILES CN(C)CCOc1ccc(cc1)C(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C19H21NO2/c1-20(2)14-15-22-18-11-9-17(10-12-18)19(21)13-8-16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3/b13-8+
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3.52E+3n/an/an/an/an/an/an/an/a



Hu'nan University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of AChE (unknown origin) incubated for 25 mins by Lineweaver-Burk plot analysis


Bioorg Med Chem 22: 6124-33 (2014)


Article DOI: 10.1016/j.bmc.2014.08.033
BindingDB Entry DOI: 10.7270/Q2474CNV
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM21123
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C23H29N5O5/c1-14(27-23(33)18(24)11-16-7-9-17(29)10-8-16)22(32)26-13-20(30)28-19(21(25)31)12-15-5-3-2-4-6-15/h2-10,14,18-19,29H,11-13,24H2,1H3,(H2,25,31)(H,26,32)(H,27,33)(H,28,30)/t14-,18+,19+/m1/s1
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3.80E+3n/an/an/an/an/an/an/an/a



The Reproductive Medicine Special Hospital of the First Hospital of Lanzhou University, Key Laboratory for Reproductive Medicine and Embryo Gansu Province, China.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2119-2123 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.067
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50347243
PNG
(CHEMBL1795950)
Show SMILES CC(C)(C)OC(=O)N[C@@H](COCc1cn(nn1)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C45H52N4O10/c1-45(2,3)59-44(52)46-37(43(50)51)30-54-29-36-24-49(48-47-36)42-41(57-28-35-22-14-7-15-23-35)40(56-27-34-20-12-6-13-21-34)39(55-26-33-18-10-5-11-19-33)38(58-42)31-53-25-32-16-8-4-9-17-32/h4-24,37-42H,25-31H2,1-3H3,(H,46,52)(H,50,51)/t37-,38+,39+,40-,41+,42+/m0/s1
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3.90E+3n/an/an/an/an/an/a6.5n/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant PTB1B catalytic domain using pNPP substrate at 30 degC and pH 6.5 by Eadie-Hofstee plot


Bioorg Med Chem 19: 3892-900 (2011)


Article DOI: 10.1016/j.bmc.2011.05.049
BindingDB Entry DOI: 10.7270/Q2RJ4JTV
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50256916
PNG
(CHEMBL4096142)
PDB

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4.55E+3n/an/an/an/an/an/an/an/a



The Reproductive Medicine Special Hospital of the First Hospital of Lanzhou University, Key Laboratory for Reproductive Medicine and Embryo Gansu Province, China.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2119-2123 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.067
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50095155
PNG
((S)-1-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionyl]...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/t26-,28-,29-,30-/m0/s1
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5.78E+3n/an/an/an/an/an/an/an/a



The Reproductive Medicine Special Hospital of the First Hospital of Lanzhou University, Key Laboratory for Reproductive Medicine and Embryo Gansu Province, China.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2119-2123 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.067
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50393715
PNG
(CHEMBL2158994)
Show SMILES CN(C)CCOc1ccc(cc1)C(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C19H21NO2/c1-20(2)14-15-22-18-11-9-17(10-12-18)19(21)13-8-16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3/b13-8+
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7.99E+3n/an/an/an/an/an/an/an/a



Hu'nan University

Curated by ChEMBL


Assay Description
Competitive inhibition of AChE (unknown origin) incubated for 25 mins by Lineweaver-Burk plot analysis


Bioorg Med Chem 22: 6124-33 (2014)


Article DOI: 10.1016/j.bmc.2014.08.033
BindingDB Entry DOI: 10.7270/Q2474CNV
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM255314
PNG
(US9481682, 63)
Show SMILES C[C@@H]1CC(=O)N2C[C@@H](CC[C@H]12)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
Show InChI InChI=1/C28H26F3N7O2/c1-15-12-22(39)38-14-18(6-7-20(15)38)26-36-23(24-25(32)34-10-11-37(24)26)16-2-4-17(5-3-16)27(40)35-21-13-19(8-9-33-21)28(29,30)31/h2-5,8-11,13,15,18,20H,6-7,12,14H2,1H3,(H2,32,34)(H,33,35,40)/t15-,18-,20-/s2
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US Patent
n/an/a 0.0580n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US9481682 (2016)


BindingDB Entry DOI: 10.7270/Q2959GGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM358907
PNG
((6R,8aS)-6-(8-amino-1- {4-[(1R)-1-(3- cyclopropylp...)
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n/an/a 0.0700n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10214546 (2019)

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


(Homo sapiens (Human))
BDBM359027
PNG
((6R,8aS)-6-[8-amino-1- (4-{1-[3-(2,2- difluorocycl...)
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n/an/a 0.0700n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10214546 (2019)

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


(Homo sapiens (Human))
BDBM255342
PNG
(US9481682, 92)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H]2CCOC(=O)N2C1 |r|
Show InChI InChI=1/C27H24F3N7O3/c28-27(29,30)18-7-9-32-20(13-18)34-25(38)16-3-1-15(2-4-16)21-22-23(31)33-10-11-36(22)24(35-21)17-5-6-19-8-12-40-26(39)37(19)14-17/h1-4,7,9-11,13,17,19H,5-6,8,12,14H2,(H2,31,33)(H,32,34,38)/t17-,19+/s2
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n/an/a 0.0750n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US9481682 (2016)


BindingDB Entry DOI: 10.7270/Q2959GGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM255319
PNG
(US9481682, 68)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H]2C[C@H](O)C(=O)N2C1 |r|
Show InChI InChI=1/C27H24F3N7O3/c28-27(29,30)17-7-8-32-20(11-17)34-25(39)15-3-1-14(2-4-15)21-22-23(31)33-9-10-36(22)24(35-21)16-5-6-18-12-19(38)26(40)37(18)13-16/h1-4,7-11,16,18-19,38H,5-6,12-13H2,(H2,31,33)(H,32,34,39)/t16-,18+,19+/s2
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US9481682 (2016)


BindingDB Entry DOI: 10.7270/Q2959GGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM255263
PNG
(US9481682, 12)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H]2COC(=O)N2C1 |r|
Show InChI InChI=1/C26H21F4N7O3/c27-18-9-13(24(38)34-19-10-15(5-6-32-19)26(28,29)30)2-4-17(18)20-21-22(31)33-7-8-36(21)23(35-20)14-1-3-16-12-40-25(39)37(16)11-14/h2,4-10,14,16H,1,3,11-12H2,(H2,31,33)(H,32,34,38)/t14-,16+/s2
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US9481682 (2016)


BindingDB Entry DOI: 10.7270/Q2959GGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM255316
PNG
(US9481682, 65)
Show SMILES C[C@H]1CC(=O)N2C[C@@H](CC[C@@H]12)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
Show InChI InChI=1/C28H26F3N7O2/c1-15-12-22(39)38-14-18(6-7-20(15)38)26-36-23(24-25(32)34-10-11-37(24)26)16-2-4-17(5-3-16)27(40)35-21-13-19(8-9-33-21)28(29,30)31/h2-5,8-11,13,15,18,20H,6-7,12,14H2,1H3,(H2,32,34)(H,33,35,40)/t15-,18+,20-/s2
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US9481682 (2016)


BindingDB Entry DOI: 10.7270/Q2959GGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM255334
PNG
(US9481682, 83)
Show SMILES CN1CC[C@@H]2CC[C@H](CN2C1=O)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
Show InChI InChI=1/C28H27F3N8O2/c1-37-12-9-20-7-6-18(15-39(20)27(37)41)25-36-22(23-24(32)34-11-13-38(23)25)16-2-4-17(5-3-16)26(40)35-21-14-19(8-10-33-21)28(29,30)31/h2-5,8,10-11,13-14,18,20H,6-7,9,12,15H2,1H3,(H2,32,34)(H,33,35,40)/t18-,20+/s2
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US9481682 (2016)


BindingDB Entry DOI: 10.7270/Q2959GGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM255295
PNG
(US9481682, 44)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CC[C@@H]2CCCC(=O)N2C1 |r|
Show InChI InChI=1/C28H25F4N7O2/c29-20-12-15(27(41)36-21-13-17(8-9-34-21)28(30,31)32)5-7-19(20)23-24-25(33)35-10-11-38(24)26(37-23)16-4-6-18-2-1-3-22(40)39(18)14-16/h5,7-13,16,18H,1-4,6,14H2,(H2,33,35)(H,34,36,41)/t16-,18-/s2
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US9481682 (2016)


BindingDB Entry DOI: 10.7270/Q2959GGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM255282
PNG
(US9481682, 31)
Show SMILES C[C@H]1OC(=O)N2C[C@@H](CC[C@@H]12)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
Show InChI InChI=1/C27H23F4N7O3/c1-13-19-5-3-15(12-38(19)26(40)41-13)24-36-21(22-23(32)34-8-9-37(22)24)17-4-2-14(10-18(17)28)25(39)35-20-11-16(6-7-33-20)27(29,30)31/h2,4,6-11,13,15,19H,3,5,12H2,1H3,(H2,32,34)(H,33,35,39)/t13-,15-,19+/s2
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US9481682 (2016)


BindingDB Entry DOI: 10.7270/Q2959GGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM255256
PNG
(US9481682, 4)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H]2CCC(=O)N2C1 |r|
Show InChI InChI=1/C27H24F3N7O2/c28-27(29,30)18-9-10-32-20(13-18)34-26(39)16-3-1-15(2-4-16)22-23-24(31)33-11-12-36(23)25(35-22)17-5-6-19-7-8-21(38)37(19)14-17/h1-4,9-13,17,19H,5-8,14H2,(H2,31,33)(H,32,34,39)/t17-,19+/s2
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US9481682 (2016)


BindingDB Entry DOI: 10.7270/Q2959GGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM359027
PNG
((6R,8aS)-6-[8-amino-1- (4-{1-[3-(2,2- difluorocycl...)
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Merck Sharp & Dohme Corp.

US Patent




US Patent US10214546 (2019)

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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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))
BDBM359045
PNG
((6R,8aS)-6-[8-amino-1- (4-{(1R)-1-[3- (difluoromet...)
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Merck Sharp & Dohme Corp.

US Patent




US Patent US10214546 (2019)

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))
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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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))
BDBM255300
PNG
(US9481682, 49)
Show SMILES C[C@H]1OC(=O)N2C[C@@H](CC[C@@H]12)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
Show InChI InChI=1/C27H24F3N7O3/c1-14-19-7-6-17(13-37(19)26(39)40-14)24-35-21(22-23(31)33-10-11-36(22)24)15-2-4-16(5-3-15)25(38)34-20-12-18(8-9-32-20)27(28,29)30/h2-5,8-12,14,17,19H,6-7,13H2,1H3,(H2,31,33)(H,32,34,38)/t14-,17-,19+/s2
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US9481682 (2016)


BindingDB Entry DOI: 10.7270/Q2959GGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM255274
PNG
(US9481682, 23)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H]2CCC(=O)N2C1 |r|
Show InChI InChI=1/C27H23F4N7O2/c28-19-11-14(26(40)35-20-12-16(7-8-33-20)27(29,30)31)2-5-18(19)22-23-24(32)34-9-10-37(23)25(36-22)15-1-3-17-4-6-21(39)38(17)13-15/h2,5,7-12,15,17H,1,3-4,6,13H2,(H2,32,34)(H,33,35,40)/t15-,17+/s2
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US9481682 (2016)


BindingDB Entry DOI: 10.7270/Q2959GGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM255290
PNG
(US9481682, 39)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H]2COCC(=O)N2C1 |r|
Show InChI InChI=1/C27H23F4N7O3/c28-19-9-14(26(40)35-20-10-16(5-6-33-20)27(29,30)31)2-4-18(19)22-23-24(32)34-7-8-37(23)25(36-22)15-1-3-17-12-41-13-21(39)38(17)11-15/h2,4-10,15,17H,1,3,11-13H2,(H2,32,34)(H,33,35,40)/t15-,17+/s2
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US9481682 (2016)


BindingDB Entry DOI: 10.7270/Q2959GGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM358952
PNG
((6R,8aS)-6-(8-amino-1- {4-[(1R)-1-(3- cyclobutylph...)
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Merck Sharp & Dohme Corp.

US Patent




US Patent US10214546 (2019)

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


(Homo sapiens (Human))
BDBM358985
PNG
((6R,8aS)-6-(8-amino-5- chloro-1-{4-[(1R)-1-(3- cyc...)
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Merck Sharp & Dohme Corp.

US Patent




US Patent US10214546 (2019)

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


(Homo sapiens (Human))
BDBM255265
PNG
(US9481682, 14)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(ccn3)C(F)F)c12)[C@@H]1CC[C@H]2CCC(=O)N2C1 |r|
Show InChI InChI=1/C27H24F3N7O2/c28-19-11-15(27(39)34-20-12-14(24(29)30)7-8-32-20)2-5-18(19)22-23-25(31)33-9-10-36(23)26(35-22)16-1-3-17-4-6-21(38)37(17)13-16/h2,5,7-12,16-17,24H,1,3-4,6,13H2,(H2,31,33)(H,32,34,39)/t16-,17+/s2
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US9481682 (2016)


BindingDB Entry DOI: 10.7270/Q2959GGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM255303
PNG
(US9481682, 52)
Show SMILES CC1(C)OC(=O)N2C[C@@H](CC[C@@H]12)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
Show InChI InChI=1/C28H26F3N7O3/c1-27(2)19-8-7-17(14-38(19)26(40)41-27)24-36-21(22-23(32)34-11-12-37(22)24)15-3-5-16(6-4-15)25(39)35-20-13-18(9-10-33-20)28(29,30)31/h3-6,9-13,17,19H,7-8,14H2,1-2H3,(H2,32,34)(H,33,35,39)/t17-,19+/s2
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n/an/a 0.130n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US9481682 (2016)


BindingDB Entry DOI: 10.7270/Q2959GGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM255294
PNG
(US9481682, 43)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(OC4CC4)ccn3)c12)[C@@H]1CC[C@H]2CCC(=O)N2C1 |r|
Show InChI InChI=1/C29H28FN7O3/c30-22-13-16(29(39)34-23-14-20(9-10-32-23)40-19-5-6-19)2-7-21(22)25-26-27(31)33-11-12-36(26)28(35-25)17-1-3-18-4-8-24(38)37(18)15-17/h2,7,9-14,17-19H,1,3-6,8,15H2,(H2,31,33)(H,32,34,39)/t17-,18+/s2
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n/an/a 0.130n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US9481682 (2016)


BindingDB Entry DOI: 10.7270/Q2959GGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM255310
PNG
(US9481682, 59)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H]2C[C@@H](O)C(=O)N2C1 |r|
Show InChI InChI=1/C27H24F3N7O3/c28-27(29,30)17-7-8-32-20(11-17)34-25(39)15-3-1-14(2-4-15)21-22-23(31)33-9-10-36(22)24(35-21)16-5-6-18-12-19(38)26(40)37(18)13-16/h1-4,7-11,16,18-19,38H,5-6,12-13H2,(H2,31,33)(H,32,34,39)/t16-,18+,19-/s2
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US9481682 (2016)


BindingDB Entry DOI: 10.7270/Q2959GGM
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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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))
BDBM255317
PNG
(US9481682, 66)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H]2CN(CCO)CC(=O)N2C1 |r|
Show InChI InChI=1/C29H29F3N8O3/c30-29(31,32)20-7-8-34-22(13-20)36-28(43)18-3-1-17(2-4-18)24-25-26(33)35-9-10-39(25)27(37-24)19-5-6-21-15-38(11-12-41)16-23(42)40(21)14-19/h1-4,7-10,13,19,21,41H,5-6,11-12,14-16H2,(H2,33,35)(H,34,36,43)/t19-,21+/s2
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US9481682 (2016)


BindingDB Entry DOI: 10.7270/Q2959GGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM255339
PNG
(US9481682, 89)
Show SMILES COc1cc(ccc1-c1nc([C@@H]2CC[C@H]3[C@@H](C)OC(=O)N3C2)n2ccnc(N)c12)C(=O)Nc1cc(ccn1)C(F)(F)F |r|
Show InChI InChI=1/C28H26F3N7O4/c1-14-19-6-4-16(13-38(19)27(40)42-14)25-36-22(23-24(32)34-9-10-37(23)25)18-5-3-15(11-20(18)41-2)26(39)35-21-12-17(7-8-33-21)28(29,30)31/h3,5,7-12,14,16,19H,4,6,13H2,1-2H3,(H2,32,34)(H,33,35,39)/t14-,16-,19+/s2
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US9481682 (2016)


BindingDB Entry DOI: 10.7270/Q2959GGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM255328
PNG
(US9481682, 77)
Show SMILES C[C@H]1OC[C@@H]2CC[C@H](CN2C1=O)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
Show InChI InChI=1/C28H26F3N7O3/c1-15-27(40)38-13-18(6-7-20(38)14-41-15)25-36-22(23-24(32)34-10-11-37(23)25)16-2-4-17(5-3-16)26(39)35-21-12-19(8-9-33-21)28(29,30)31/h2-5,8-12,15,18,20H,6-7,13-14H2,1H3,(H2,32,34)(H,33,35,39)/t15-,18-,20+/s2
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...


US Patent US9481682 (2016)


BindingDB Entry DOI: 10.7270/Q2959GGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM359002
PNG
((6R,8aS)-6-[8-amino-5- chloro-1-(4-{(1R)-1-[3- (di...)
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n/an/a 0.140n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10214546 (2019)

More data for this
Ligand-Target Pair
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