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Compile Data Set for Download or QSAR

Found 28443 hits with Last Name = 'lin' and Initial = 'r'   
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
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM435577
PNG
(US10570121, Example 87)
Show SMILES COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(C(C)C3CN(C)C3)c(Cl)c2C1=O
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 0.0100n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
A. Compound preparation1. Prepare 10 mM stock solutions in 100% DMSO from solid material2. Serial dilute 10 mM compound stocks either 2 or 3-fold in ...

US Patent US10570121 (2020)


BindingDB Entry DOI: 10.7270/Q28W3GQD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM299749
PNG
(4-[4-({[2-amino-5- (1-methyl-1H- imidazol-4- yl)py...)
Show SMILES Cn1cnc(c1)-c1cnc(N)c(OCC2CCN(CC2)c2nc(OCC3(CC3)C#N)nc(n2)C(=O)NC23CC(C2)C3)c1
Show InChI InChI=1S/C29H34N10O3/c1-38-13-21(33-17-38)20-8-22(23(31)32-12-20)41-14-18-2-6-39(7-3-18)26-34-24(25(40)37-29-9-19(10-29)11-29)35-27(36-26)42-16-28(15-30)4-5-28/h8,12-13,17-19H,2-7,9-11,14,16H2,1H3,(H2,31,32)(H,37,40)
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 0.0100n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
AXL enzyme inhibition (% inhibition, Kiapp and Ki values) by small molecule inhibitors was evaluated using a fluorescence-based microfluidic mobility...

US Patent US9593097 (2017)


BindingDB Entry DOI: 10.7270/Q2GM89BD
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM159
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccccn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H42N6O5/c52-41-37(27-31-13-3-1-4-14-31)50(29-33-17-11-19-35(25-33)43(54)48-39-21-7-9-23-46-39)45(56)51(38(42(41)53)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)44(55)49-40-22-8-10-24-47-40/h1-26,37-38,41-42,52-53H,27-30H2,(H,46,48,54)(H,47,49,55)/t37-,38-,41+,42+/m1/s1
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 0.0100n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease

J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50054159
PNG
(5-chloro-2-{3-[4,7-dibenzyl-3-[3-(5-chloro-2-pyrid...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccc(Cl)cn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccc(Cl)cn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H40Cl2N6O5/c46-35-17-19-39(48-25-35)50-43(56)33-15-7-13-31(21-33)27-52-37(23-29-9-3-1-4-10-29)41(54)42(55)38(24-30-11-5-2-6-12-30)53(45(52)58)28-32-14-8-16-34(22-32)44(57)51-40-20-18-36(47)26-49-40/h1-22,25-26,37-38,41-42,54-55H,23-24,27-28H2,(H,48,50,56)(H,49,51,57)/t37-,38-,41+,42+/m1/s1
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 0.0100n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease

J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50054156
PNG
((4r,5r,6,7)-3,3-[[Tetrahydro-5,6-dihydroxy-2-oxo-4...)
Show SMILES Cc1ccc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4ccc(C)cn4)C3=O)c2)nc1
Show InChI InChI=1S/C47H46N6O5/c1-31-19-21-41(48-27-31)50-45(56)37-17-9-15-35(23-37)29-52-39(25-33-11-5-3-6-12-33)43(54)44(55)40(26-34-13-7-4-8-14-34)53(47(52)58)30-36-16-10-18-38(24-36)46(57)51-42-22-20-32(2)28-49-42/h3-24,27-28,39-40,43-44,54-55H,25-26,29-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,43+,44+/m1/s1
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 0.0100n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease

J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM435691
PNG
(US10570121, Example 197 | US10570121, Example 198)
Show SMILES COc1cc(C)[nH]c(=O)c1CN1CCc2c(C)cc(C(C)C3COC3)c(Cl)c2C1=O
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 0.0100n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
A. Compound preparation1. Prepare 10 mM stock solutions in 100% DMSO from solid material2. Serial dilute 10 mM compound stocks either 2 or 3-fold in ...

US Patent US10570121 (2020)


BindingDB Entry DOI: 10.7270/Q28W3GQD
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50054156
PNG
((4r,5r,6,7)-3,3-[[Tetrahydro-5,6-dihydroxy-2-oxo-4...)
Show SMILES Cc1ccc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4ccc(C)cn4)C3=O)c2)nc1
Show InChI InChI=1S/C47H46N6O5/c1-31-19-21-41(48-27-31)50-45(56)37-17-9-15-35(23-37)29-52-39(25-33-11-5-3-6-12-33)43(54)44(55)40(26-34-13-7-4-8-14-34)53(47(52)58)30-36-16-10-18-38(24-36)46(57)51-42-22-20-32(2)28-49-42/h3-24,27-28,39-40,43-44,54-55H,25-26,29-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,43+,44+/m1/s1
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 0.0110n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50054159
PNG
(5-chloro-2-{3-[4,7-dibenzyl-3-[3-(5-chloro-2-pyrid...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccc(Cl)cn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccc(Cl)cn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H40Cl2N6O5/c46-35-17-19-39(48-25-35)50-43(56)33-15-7-13-31(21-33)27-52-37(23-29-9-3-1-4-10-29)41(54)42(55)38(24-30-11-5-2-6-12-30)53(45(52)58)28-32-14-8-16-34(22-32)44(57)51-40-20-18-36(47)26-49-40/h1-22,25-26,37-38,41-42,54-55H,23-24,27-28H2,(H,48,50,56)(H,49,51,57)/t37-,38-,41+,42+/m1/s1
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 0.0120n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM299975
PNG
(4-[4-({[2-amino-5- (1-methyl-1H- imidazol-4- yl)py...)
Show SMILES Cn1cnc(c1)-c1cnc(N)c(OCC2CCN(CC2)c2nc(OCC3(CC3)C#N)nc(n2)C(=O)NC2(C)CCC2)c1
Show InChI InChI=1S/C29H36N10O3/c1-28(6-3-7-28)37-25(40)24-34-26(36-27(35-24)42-17-29(16-30)8-9-29)39-10-4-19(5-11-39)15-41-22-12-20(13-32-23(22)31)21-14-38(2)18-33-21/h12-14,18-19H,3-11,15,17H2,1-2H3,(H2,31,32)(H,37,40)
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 0.0120n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
AXL enzyme inhibition (% inhibition, Kiapp and Ki values) by small molecule inhibitors was evaluated using a fluorescence-based microfluidic mobility...

US Patent US9593097 (2017)


BindingDB Entry DOI: 10.7270/Q2GM89BD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM299902
PNG
(6-[4-({[2-amino-5- (1-methyl-1H- imidazol-4- yl)py...)
Show SMILES C[C@H](CO)NC(=O)c1nc(OC[C@H]2CCCO2)nc(n1)N1CCC(COc2cc(cnc2N)-c2cn(C)cn2)CC1 |r|
Show InChI InChI=1S/C27H37N9O5/c1-17(13-37)31-25(38)24-32-26(34-27(33-24)41-15-20-4-3-9-39-20)36-7-5-18(6-8-36)14-40-22-10-19(11-29-23(22)28)21-12-35(2)16-30-21/h10-12,16-18,20,37H,3-9,13-15H2,1-2H3,(H2,28,29)(H,31,38)/t17-,20-/m1/s1
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 0.0120n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
AXL enzyme inhibition (% inhibition, Kiapp and Ki values) by small molecule inhibitors was evaluated using a fluorescence-based microfluidic mobility...

US Patent US9593097 (2017)


BindingDB Entry DOI: 10.7270/Q2GM89BD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM300079
PNG
(N-[(2R)-1- hydroxypropan-2- yl]-6-[4-(4- methoxy-1...)
Show SMILES COc1ccnc2[nH]cc(C3CCN(CC3)c3cc(nc(OC[C@H]4CCCO4)n3)C(=O)N[C@H](C)CO)c12 |r|
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<0.0130n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
AXL enzyme inhibition (% inhibition, Kiapp and Ki values) by small molecule inhibitors was evaluated using a fluorescence-based microfluidic mobility...

US Patent US9593097 (2017)


BindingDB Entry DOI: 10.7270/Q2GM89BD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM300077
PNG
(N-(3-amino-3- methylbutan- 2-yl)-2- (cyclo- propyl...)
Show SMILES COc1ccnc2[nH]cc(C3CCN(CC3)c3cc(nc(OCC4CC4)n3)C(=O)NC(C)C(C)(C)N)c12
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<0.0130n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
AXL enzyme inhibition (% inhibition, Kiapp and Ki values) by small molecule inhibitors was evaluated using a fluorescence-based microfluidic mobility...

US Patent US9593097 (2017)


BindingDB Entry DOI: 10.7270/Q2GM89BD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM300035
PNG
(2-(benzyloxy)-N- [(2R)-1- hydroxypropan-2- yl]-6-[...)
Show SMILES COc1ccnc2[nH]nc(C3CCN(CC3)c3cc(nc(OCc4ccccc4)n3)C(=O)N[C@H](C)CO)c12 |r|
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<0.0130n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
AXL enzyme inhibition (% inhibition, Kiapp and Ki values) by small molecule inhibitors was evaluated using a fluorescence-based microfluidic mobility...

US Patent US9593097 (2017)


BindingDB Entry DOI: 10.7270/Q2GM89BD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM300011
PNG
(4-[4-({[2-amino-5- (1-methyl-1H- imidazol-4- yl)py...)
Show SMILES C[C@H](NC(=O)c1nc(OCC2CC2)nc(n1)N1CCC(COc2cc(cnc2N)-c2cn(C)cn2)CC1)C(F)(F)F |r|
Show InChI InChI=1S/C26H32F3N9O3/c1-15(26(27,28)29)33-23(39)22-34-24(36-25(35-22)41-13-16-3-4-16)38-7-5-17(6-8-38)12-40-20-9-18(10-31-21(20)30)19-11-37(2)14-32-19/h9-11,14-17H,3-8,12-13H2,1-2H3,(H2,30,31)(H,33,39)/t15-/m0/s1
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<0.0130n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
AXL enzyme inhibition (% inhibition, Kiapp and Ki values) by small molecule inhibitors was evaluated using a fluorescence-based microfluidic mobility...

US Patent US9593097 (2017)


BindingDB Entry DOI: 10.7270/Q2GM89BD
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50054184
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(5-methyl-1,...)
Show SMILES Cc1cnc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4ncc(C)s4)C3=O)c2)s1
Show InChI InChI=1S/C43H42N6O5S2/c1-27-23-44-41(55-27)46-39(52)33-17-9-15-31(19-33)25-48-35(21-29-11-5-3-6-12-29)37(50)38(51)36(22-30-13-7-4-8-14-30)49(43(48)54)26-32-16-10-18-34(20-32)40(53)47-42-45-24-28(2)56-42/h3-20,23-24,35-38,50-51H,21-22,25-26H2,1-2H3,(H,44,46,52)(H,45,47,53)/t35-,36-,37+,38+/m1/s1
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 0.0140n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM300088
PNG
(N-[(2R)-1- hydroxypropan-2- yl]-2-[(2R)-2- methoxy...)
Show SMILES CO[C@H](C)COc1nc(cc(n1)C(=O)N[C@H](C)CO)N1CCC(CC1)c1c[nH]c2nccc(OC)c12 |r|
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 0.0140n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
AXL enzyme inhibition (% inhibition, Kiapp and Ki values) by small molecule inhibitors was evaluated using a fluorescence-based microfluidic mobility...

US Patent US9593097 (2017)


BindingDB Entry DOI: 10.7270/Q2GM89BD
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM160
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H40N8O5/c50-35-33(23-27-9-3-1-4-10-27)48(25-29-13-7-15-31(21-29)37(52)46-39-42-17-18-43-39)41(54)49(34(36(35)51)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(53)47-40-44-19-20-45-40/h1-22,33-36,50-51H,23-26H2,(H2,42,43,46,52)(H2,44,45,47,53)/t33-,34-,35+,36+/m1/s1
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 0.0140n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM299998
PNG
(N-[(2R)-1- hydroxypropan-2- yl]-6-[4-(4- methoxy-1...)
Show SMILES COc1ccnc2[nH]nc(C3CCN(CC3)c3cc(nc(OC[C@H]4CCCO4)n3)C(=O)N[C@H](C)CO)c12 |r|
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 0.0150n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
AXL enzyme inhibition (% inhibition, Kiapp and Ki values) by small molecule inhibitors was evaluated using a fluorescence-based microfluidic mobility...

US Patent US9593097 (2017)


BindingDB Entry DOI: 10.7270/Q2GM89BD
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM50526620
PNG
(CHEMBL4460368)
Show SMILES CNc1cc(Nc2cccn(-c3cc(C)n(C)n3)c2=O)nn2c(cnc12)C(=O)N[C@@H]1C[C@@H]1F |r|
Show InChI InChI=1S/C21H22FN9O2/c1-11-7-18(28-29(11)3)30-6-4-5-13(21(30)33)25-17-9-15(23-2)19-24-10-16(31(19)27-17)20(32)26-14-8-12(14)22/h4-7,9-10,12,14,23H,8H2,1-3H3,(H,25,27)(H,26,32)/t12-,14+/m0/s1
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 0.0150n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mi...

ACS Med Chem Lett 10: 383-388 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00035
BindingDB Entry DOI: 10.7270/Q2TM7FKX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM299931
PNG
(4-[4-({[2-amino-5- (1-methyl-1H- imidazol-4- yl)py...)
Show SMILES CC(C)NC(=O)c1nc(OC[C@H]2CC2(F)F)nc(n1)N1CCC(COc2cc(cnc2N)-c2cn(C)cn2)CC1 |r|
Show InChI InChI=1S/C26H33F2N9O3/c1-15(2)32-23(38)22-33-24(35-25(34-22)40-13-18-9-26(18,27)28)37-6-4-16(5-7-37)12-39-20-8-17(10-30-21(20)29)19-11-36(3)14-31-19/h8,10-11,14-16,18H,4-7,9,12-13H2,1-3H3,(H2,29,30)(H,32,38)/t18-/m1/s1
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 0.0150n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
AXL enzyme inhibition (% inhibition, Kiapp and Ki values) by small molecule inhibitors was evaluated using a fluorescence-based microfluidic mobility...

US Patent US9593097 (2017)


BindingDB Entry DOI: 10.7270/Q2GM89BD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM299744
PNG
(4-[4-({[2-amino-5- (1-methyl-1H- imidazol-4- yl)py...)
Show SMILES Cn1cnc(c1)-c1cnc(N)c(OCC2CCN(CC2)c2nc(OCC3(CC3)C#N)nc(n2)C(=O)NC2CCC2)c1
Show InChI InChI=1S/C28H34N10O3/c1-37-13-21(32-17-37)19-11-22(23(30)31-12-19)40-14-18-5-9-38(10-6-18)26-34-24(25(39)33-20-3-2-4-20)35-27(36-26)41-16-28(15-29)7-8-28/h11-13,17-18,20H,2-10,14,16H2,1H3,(H2,30,31)(H,33,39)
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 0.0160n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
AXL enzyme inhibition (% inhibition, Kiapp and Ki values) by small molecule inhibitors was evaluated using a fluorescence-based microfluidic mobility...

US Patent US9593097 (2017)


BindingDB Entry DOI: 10.7270/Q2GM89BD
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50054178
PNG
(2-{3-[4,7-dibenzyl-3-[3-(4,6-dimethyl-2-pyridylcar...)
Show SMILES Cc1cc(C)nc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4cc(C)cc(C)n4)C3=O)c2)c1
Show InChI InChI=1S/C49H50N6O5/c1-31-21-33(3)50-43(23-31)52-47(58)39-19-11-17-37(25-39)29-54-41(27-35-13-7-5-8-14-35)45(56)46(57)42(28-36-15-9-6-10-16-36)55(49(54)60)30-38-18-12-20-40(26-38)48(59)53-44-24-32(2)22-34(4)51-44/h5-26,41-42,45-46,56-57H,27-30H2,1-4H3,(H,50,52,58)(H,51,53,59)/t41-,42-,45+,46+/m1/s1
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 0.0160n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM299909
PNG
(4-[4-({[2-amino-5- (1-methyl-1H- imidazol-4- yl)py...)
Show SMILES C[C@H](NC(=O)c1nc(OC[C@H]2CCCO2)nc(n1)N1CCC(COc2cc(cnc2N)-c2cn(C)cn2)CC1)C(F)(F)F |r|
Show InChI InChI=1S/C27H34F3N9O4/c1-16(27(28,29)30)34-24(40)23-35-25(37-26(36-23)43-14-19-4-3-9-41-19)39-7-5-17(6-8-39)13-42-21-10-18(11-32-22(21)31)20-12-38(2)15-33-20/h10-12,15-17,19H,3-9,13-14H2,1-2H3,(H2,31,32)(H,34,40)/t16-,19+/m0/s1
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 0.0160n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
AXL enzyme inhibition (% inhibition, Kiapp and Ki values) by small molecule inhibitors was evaluated using a fluorescence-based microfluidic mobility...

US Patent US9593097 (2017)


BindingDB Entry DOI: 10.7270/Q2GM89BD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM300012
PNG
(N-(2- methoxyethyl)-6- [4-(4-methoxy-1H- pyrrolo[2...)
Show SMILES COCCNC(=O)c1cc(nc(OC[C@H]2CCCO2)n1)N1CCC(CC1)c1c[nH]c2nccc(OC)c12 |r|
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 0.0160n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
AXL enzyme inhibition (% inhibition, Kiapp and Ki values) by small molecule inhibitors was evaluated using a fluorescence-based microfluidic mobility...

US Patent US9593097 (2017)


BindingDB Entry DOI: 10.7270/Q2GM89BD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM300049
PNG
((3,3- difluoroazetidin-1- yl)(2-{[(2R)-1- methoxyp...)
Show SMILES COC[C@@H](C)Oc1nc(cc(n1)C(=O)N1CC(F)(F)C1)N1CCC(CC1)c1c[nH]c2nccc(OC)c12 |r|
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 0.0180n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
AXL enzyme inhibition (% inhibition, Kiapp and Ki values) by small molecule inhibitors was evaluated using a fluorescence-based microfluidic mobility...

US Patent US9593097 (2017)


BindingDB Entry DOI: 10.7270/Q2GM89BD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM300007
PNG
(2-[(1- cyanocyclopropyl) methoxy]-N-[(2R)- 1-hydro...)
Show SMILES COc1ccnc2[nH]cc(C3CCN(CC3)c3cc(nc(OCC4(CC4)C#N)n3)C(=O)N[C@H](C)CO)c12 |r|
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<0.0180n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
AXL enzyme inhibition (% inhibition, Kiapp and Ki values) by small molecule inhibitors was evaluated using a fluorescence-based microfluidic mobility...

US Patent US9593097 (2017)


BindingDB Entry DOI: 10.7270/Q2GM89BD
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50054174
PNG
(3-[4,7-dibenzyl-3-(3-hydrazinocarbonylbenzyl)-5,6-...)
Show SMILES NNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NN)C2=O)c1
Show InChI InChI=1S/C35H38N6O5/c36-38-33(44)27-15-7-13-25(17-27)21-40-29(19-23-9-3-1-4-10-23)31(42)32(43)30(20-24-11-5-2-6-12-24)41(35(40)46)22-26-14-8-16-28(18-26)34(45)39-37/h1-18,29-32,42-43H,19-22,36-37H2,(H,38,44)(H,39,45)/t29-,30-,31+,32+/m1/s1
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 0.0180n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50054179
PNG
((4r,5r,6,7)-3,3-[[Tetrahydro-5,6-dihydroxy-2-oxo-4...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2cnccn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2cnccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C43H40N8O5/c52-39-35(23-29-9-3-1-4-10-29)50(27-31-13-7-15-33(21-31)41(54)48-37-25-44-17-19-46-37)43(56)51(36(40(39)53)24-30-11-5-2-6-12-30)28-32-14-8-16-34(22-32)42(55)49-38-26-45-18-20-47-38/h1-22,25-26,35-36,39-40,52-53H,23-24,27-28H2,(H,46,48,54)(H,47,49,55)/t35-,36-,39+,40+/m1/s1
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 0.0180n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50054174
PNG
(3-[4,7-dibenzyl-3-(3-hydrazinocarbonylbenzyl)-5,6-...)
Show SMILES NNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NN)C2=O)c1
Show InChI InChI=1S/C35H38N6O5/c36-38-33(44)27-15-7-13-25(17-27)21-40-29(19-23-9-3-1-4-10-23)31(42)32(43)30(20-24-11-5-2-6-12-24)41(35(40)46)22-26-14-8-16-28(18-26)34(45)39-37/h1-18,29-32,42-43H,19-22,36-37H2,(H,38,44)(H,39,45)/t29-,30-,31+,32+/m1/s1
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 0.0180n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease

J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM50526622
PNG
(CHEMBL4442827)
Show SMILES CNc1cc(Nc2cccn(-c3ccc(C)nn3)c2=O)nn2c(cnc12)C(=O)N[C@@H]1C[C@@H]1F |r|
Show InChI InChI=1S/C21H20FN9O2/c1-11-5-6-18(28-27-11)30-7-3-4-13(21(30)33)25-17-9-15(23-2)19-24-10-16(31(19)29-17)20(32)26-14-8-12(14)22/h3-7,9-10,12,14,23H,8H2,1-2H3,(H,25,29)(H,26,32)/t12-,14+/m0/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mi...

ACS Med Chem Lett 10: 383-388 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00035
BindingDB Entry DOI: 10.7270/Q2TM7FKX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM299893
PNG
(4-[4-({[2-amino-5- (1-methyl-1H- imidazol-4- yl)py...)
Show SMILES C[C@@H](NC(=O)c1nc(OCC2(CC2)C#N)nc(n1)N1CCC(COc2cc(cnc2N)-c2cn(C)cn2)CC1)C1CC1 |r|
Show InChI InChI=1S/C29H36N10O3/c1-18(20-3-4-20)34-26(40)25-35-27(37-28(36-25)42-16-29(15-30)7-8-29)39-9-5-19(6-10-39)14-41-23-11-21(12-32-24(23)31)22-13-38(2)17-33-22/h11-13,17-20H,3-10,14,16H2,1-2H3,(H2,31,32)(H,34,40)/t18-/m1/s1
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 0.0190n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
AXL enzyme inhibition (% inhibition, Kiapp and Ki values) by small molecule inhibitors was evaluated using a fluorescence-based microfluidic mobility...

US Patent US9593097 (2017)


BindingDB Entry DOI: 10.7270/Q2GM89BD
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50054180
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(6-methyl-2-...)
Show SMILES Cc1cccc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4cccc(C)n4)C3=O)c2)n1
Show InChI InChI=1S/C47H46N6O5/c1-31-13-9-23-41(48-31)50-45(56)37-21-11-19-35(25-37)29-52-39(27-33-15-5-3-6-16-33)43(54)44(55)40(28-34-17-7-4-8-18-34)53(47(52)58)30-36-20-12-22-38(26-36)46(57)51-42-24-10-14-32(2)49-42/h3-26,39-40,43-44,54-55H,27-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,43+,44+/m1/s1
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 0.0200n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease

J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM50507816
PNG
(Bms-986165 | Deucravacitinib)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)
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 0.0200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of fluorescein labeled probe binding to His-tagged human TYK2 pseudokinase domain (575-869 residues) by Morrison titration based HTRF assa...

J Med Chem 62: 8973-8995 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00444
BindingDB Entry DOI: 10.7270/Q2930XJS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM300070
PNG
(N-[(2R)-3- hydroxy-3- methylbutan-2-yl]- 4-[4-(4-m...)
Show SMILES COc1ccnc2[nH]cc(C3CCN(CC3)c3nc(OC[C@H]4CCCO4)nc(n3)C(=O)N[C@H](C)C(C)(C)O)c12 |r|
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 0.0200n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
AXL enzyme inhibition (% inhibition, Kiapp and Ki values) by small molecule inhibitors was evaluated using a fluorescence-based microfluidic mobility...

US Patent US9593097 (2017)


BindingDB Entry DOI: 10.7270/Q2GM89BD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM300090
PNG
(N-[(2R)-1- hydroxypropan-2- yl]-2-[(2S)-2- methoxy...)
Show SMILES CO[C@@H](C)COc1nc(cc(n1)C(=O)N[C@H](C)CO)N1CCC(CC1)c1c[nH]c2nccc(OC)c12 |r|
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 0.0200n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
AXL enzyme inhibition (% inhibition, Kiapp and Ki values) by small molecule inhibitors was evaluated using a fluorescence-based microfluidic mobility...

US Patent US9593097 (2017)


BindingDB Entry DOI: 10.7270/Q2GM89BD
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))		BDBM50448785
PNG
(CHEMBL3128069)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1sc(nc1C)[C@](C)(O)CO)c1cc(F)ccc1-n1nccn1 |r|
Show InChI InChI=1S/C22H23FN6O3S/c1-12-19(33-21(28-12)22(3,31)11-30)14-8-18(20(24)25-10-14)32-13(2)16-9-15(23)4-5-17(16)29-26-6-7-27-29/h4-10,13,30-31H,11H2,1-3H3,(H2,24,25)/t13-,22-/m1/s1
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 0.0200n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) by Pfizer mobility shift assay

J Med Chem 57: 1170-87 (2014)


Article DOI: 10.1021/jm401805h
BindingDB Entry DOI: 10.7270/Q29C6ZX5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM299917
PNG
(4-[4-({[2-amino-5- (1-methyl-1H- imidazol-4- yl)py...)
Show SMILES Cn1cnc(c1)-c1cnc(N)c(OCC2CCN(CC2)c2nc(OCC3(CC3)C#N)nc(n2)C(=O)NC(C)(C)C)c1
Show InChI InChI=1S/C28H36N10O3/c1-27(2,3)36-24(39)23-33-25(35-26(34-23)41-16-28(15-29)7-8-28)38-9-5-18(6-10-38)14-40-21-11-19(12-31-22(21)30)20-13-37(4)17-32-20/h11-13,17-18H,5-10,14,16H2,1-4H3,(H2,30,31)(H,36,39)
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 0.0200n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
AXL enzyme inhibition (% inhibition, Kiapp and Ki values) by small molecule inhibitors was evaluated using a fluorescence-based microfluidic mobility...

US Patent US9593097 (2017)


BindingDB Entry DOI: 10.7270/Q2GM89BD
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))		BDBM50018830
PNG
(CHEMBL3286830 | US10543199, Compound PF-06463922 |...)
Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N |r|
Show InChI InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
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<0.0200n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) by off-chip mobility shift assay

J Med Chem 57: 4720-44 (2014)


Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50054179
PNG
((4r,5r,6,7)-3,3-[[Tetrahydro-5,6-dihydroxy-2-oxo-4...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2cnccn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2cnccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C43H40N8O5/c52-39-35(23-29-9-3-1-4-10-29)50(27-31-13-7-15-33(21-31)41(54)48-37-25-44-17-19-46-37)43(56)51(36(40(39)53)24-30-11-5-2-6-12-30)28-32-14-8-16-34(22-32)42(55)49-38-26-45-18-20-47-38/h1-22,25-26,35-36,39-40,52-53H,23-24,27-28H2,(H,46,48,54)(H,47,49,55)/t35-,36-,39+,40+/m1/s1
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 0.0200n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease

J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50054168
PNG
((4alpha,5alpha,6beta,7beta)-3,3'-[Tetrahydro-5,6-d...)
Show SMILES ONC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NO)C2=O)c1
Show InChI InChI=1S/C35H36N4O7/c40-31-29(19-23-9-3-1-4-10-23)38(21-25-13-7-15-27(17-25)33(42)36-45)35(44)39(22-26-14-8-16-28(18-26)34(43)37-46)30(32(31)41)20-24-11-5-2-6-12-24/h1-18,29-32,40-41,45-46H,19-22H2,(H,36,42)(H,37,43)/t29-,30-,31+,32+/m1/s1
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 0.0200n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50018836
PNG
(CHEMBL3286826)
Show SMILES COc1nn(C)c2CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc(cnc3N)-c12 |r|
Show InChI InChI=1S/C20H21FN6O3/c1-10-13-7-11(21)5-6-12(13)20(28)26(2)9-15-16(18(29-4)25-27(15)3)14-8-23-17(22)19(24-14)30-10/h5-8,10H,9H2,1-4H3,(H2,22,23)/t10-/m1/s1
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<0.0200n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-...

J Med Chem 57: 4720-44 (2014)


Article DOI: 10.1021/jm500261q
BindingDB Entry DOI: 10.7270/Q2K35W68
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50054168
PNG
((4alpha,5alpha,6beta,7beta)-3,3'-[Tetrahydro-5,6-d...)
Show SMILES ONC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NO)C2=O)c1
Show InChI InChI=1S/C35H36N4O7/c40-31-29(19-23-9-3-1-4-10-23)38(21-25-13-7-15-27(17-25)33(42)36-45)35(44)39(22-26-14-8-16-28(18-26)34(43)37-46)30(32(31)41)20-24-11-5-2-6-12-24/h1-18,29-32,40-41,45-46H,19-22H2,(H,36,42)(H,37,43)/t29-,30-,31+,32+/m1/s1
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 0.0200n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease

J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50054180
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(6-methyl-2-...)
Show SMILES Cc1cccc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4cccc(C)n4)C3=O)c2)n1
Show InChI InChI=1S/C47H46N6O5/c1-31-13-9-23-41(48-31)50-45(56)37-21-11-19-35(25-37)29-52-39(27-33-15-5-3-6-16-33)43(54)44(55)40(28-34-17-7-4-8-18-34)53(47(52)58)30-36-20-12-22-38(26-36)46(57)51-42-24-10-14-32(2)49-42/h3-26,39-40,43-44,54-55H,27-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,43+,44+/m1/s1
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 0.0200n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50054178
PNG
(2-{3-[4,7-dibenzyl-3-[3-(4,6-dimethyl-2-pyridylcar...)
Show SMILES Cc1cc(C)nc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4cc(C)cc(C)n4)C3=O)c2)c1
Show InChI InChI=1S/C49H50N6O5/c1-31-21-33(3)50-43(23-31)52-47(58)39-19-11-17-37(25-39)29-54-41(27-35-13-7-5-8-14-35)45(56)46(57)42(28-36-15-9-6-10-16-36)55(49(54)60)30-38-18-12-20-40(26-38)48(59)53-44-24-32(2)22-34(4)51-44/h5-26,41-42,45-46,56-57H,27-30H2,1-4H3,(H,50,52,58)(H,51,53,59)/t41-,42-,45+,46+/m1/s1
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 0.0200n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease

J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50246932
PNG
(CHEMBL4073864 | US10570121, Example 112)
Show SMILES COC(C1CCN(CC1)C(=O)CO)c1cc(Cl)c2CCN(Cc3c(OC)cc(C)[nH]c3=O)C(=O)c2c1Cl
Show InChI InChI=1S/C26H31Cl2N3O6/c1-14-10-20(36-2)18(25(34)29-14)12-31-9-6-16-19(27)11-17(23(28)22(16)26(31)35)24(37-3)15-4-7-30(8-5-15)21(33)13-32/h10-11,15,24,32H,4-9,12-13H2,1-3H3,(H,29,34)
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 0.0200n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
A. Compound preparation1. Prepare 10 mM stock solutions in 100% DMSO from solid material2. Serial dilute 10 mM compound stocks either 2 or 3-fold in ...

US Patent US10570121 (2020)


BindingDB Entry DOI: 10.7270/Q28W3GQD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM299901
PNG
(4-[4-({[2-amino-5- (1-methyl-1H- imidazol-4- yl)py...)
Show SMILES Cn1cnc(c1)-c1cnc(N)c(OCC2CCN(CC2)c2nc(OC[C@H]3C[C@H]3C#N)nc(n2)C(=O)NC(C)(C)C)c1 |r|
Show InChI InChI=1S/C28H36N10O3/c1-28(2,3)36-25(39)24-33-26(35-27(34-24)41-15-20-9-18(20)11-29)38-7-5-17(6-8-38)14-40-22-10-19(12-31-23(22)30)21-13-37(4)16-32-21/h10,12-13,16-18,20H,5-9,14-15H2,1-4H3,(H2,30,31)(H,36,39)/t18-,20+/m0/s1
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 0.0210n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
AXL enzyme inhibition (% inhibition, Kiapp and Ki values) by small molecule inhibitors was evaluated using a fluorescence-based microfluidic mobility...

US Patent US9593097 (2017)


BindingDB Entry DOI: 10.7270/Q2GM89BD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM300125
PNG
(N-cyclobutyl-4- {[(2R)-1- methoxypropan-2- yl]oxy}...)
Show SMILES COC[C@@H](C)Oc1nc(nc(n1)C(=O)NC1CCC1)N1CCC(CC1)c1n[nH]c2nccc(OC)c12 |r|
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 0.0210n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
AXL enzyme inhibition (% inhibition, Kiapp and Ki values) by small molecule inhibitors was evaluated using a fluorescence-based microfluidic mobility...

US Patent US9593097 (2017)


BindingDB Entry DOI: 10.7270/Q2GM89BD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM299996
PNG
(4-[(1- cyanocyclopropyl) methoxy]-6-[4-(4- methoxy...)
Show SMILES COc1ccnc2[nH]cc(C3CCN(CC3)c3nc(OCC4(CC4)C#N)nc(n3)C(=O)N[C@@H](C)C(F)(F)F)c12 |r|
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 0.0210n/an/an/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
AXL enzyme inhibition (% inhibition, Kiapp and Ki values) by small molecule inhibitors was evaluated using a fluorescence-based microfluidic mobility...

US Patent US9593097 (2017)


BindingDB Entry DOI: 10.7270/Q2GM89BD
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM155
PNG
(CHEMBL11266 | N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1
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 0.0240n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))		BDBM50526613
PNG
(CHEMBL4571920)
Show SMILES CNc1cc(Nc2cccn(-c3cccc(F)n3)c2=O)nn2c(cnc12)C(=O)N[C@@H]1C[C@@H]1F |r|
Show InChI InChI=1S/C21H18F2N8O2/c1-24-14-9-17(29-31-15(10-25-19(14)31)20(32)27-13-8-11(13)22)26-12-4-3-7-30(21(12)33)18-6-2-5-16(23)28-18/h2-7,9-11,13,24H,8H2,1H3,(H,26,29)(H,27,32)/t11-,13+/m0/s1
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 0.0240n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mi...

ACS Med Chem Lett 10: 383-388 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00035
BindingDB Entry DOI: 10.7270/Q2TM7FKX
More data for this
Ligand-Target Pair
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