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Compile Data Set for Download or QSAR

Found 1254 hits with Last Name = 'joshi' and Initial = 'p'   
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
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50184069
PNG
(CHEMBL207197 | N-((R)-1-((S)-6-amino-1-oxo-1-(4-(p...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1
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 0.0100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured afte...

Bioorg Med Chem Lett 24: 845-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.089
BindingDB Entry DOI: 10.7270/Q2FJ2J84
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50447327
PNG
(CHEMBL3114495)
Show SMILES CC(C)N1CCN(CC1)c1c(F)cccc1C1SC(CC(=O)N2CCC(CC2)N2CCc3ccccc3NC2=O)C(=O)N1CCC(C)(C)C
Show InChI InChI=1S/C38H53FN6O3S/c1-26(2)41-21-23-43(24-22-41)34-29(10-8-11-30(34)39)36-45(20-16-38(3,4)5)35(47)32(49-36)25-33(46)42-17-14-28(15-18-42)44-19-13-27-9-6-7-12-31(27)40-37(44)48/h6-12,26,28,32,36H,13-25H2,1-5H3,(H,40,48)
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 0.0200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured afte...

Bioorg Med Chem Lett 24: 845-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.089
BindingDB Entry DOI: 10.7270/Q2FJ2J84
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50447325
PNG
(CHEMBL3114676)
Show SMILES CC(C)(C)CCN1[C@H](S[C@@H](CC(=O)N2CCC(CC2)N2CCc3ccccc3NC2=O)C1=O)c1cccc(F)c1N1CCN(CC1)C(C)(C)C |r|
Show InChI InChI=1S/C39H55FN6O3S/c1-38(2,3)17-21-46-35(48)32(50-36(46)29-11-9-12-30(40)34(29)43-22-24-44(25-23-43)39(4,5)6)26-33(47)42-18-15-28(16-19-42)45-20-14-27-10-7-8-13-31(27)41-37(45)49/h7-13,28,32,36H,14-26H2,1-6H3,(H,41,49)/t32-,36+/m0/s1
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 0.0300n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured afte...

Bioorg Med Chem Lett 24: 845-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.089
BindingDB Entry DOI: 10.7270/Q2FJ2J84
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50447328
PNG
(CHEMBL3114494)
Show SMILES CCN1CCN(CC1)c1c(F)cccc1C1SC(CC(=O)N2CCC(CC2)N2CCc3ccccc3NC2=O)C(=O)N1CCC(C)(C)C
Show InChI InChI=1S/C37H51FN6O3S/c1-5-40-21-23-42(24-22-40)33-28(10-8-11-29(33)38)35-44(20-16-37(2,3)4)34(46)31(48-35)25-32(45)41-17-14-27(15-18-41)43-19-13-26-9-6-7-12-30(26)39-36(43)47/h6-12,27,31,35H,5,13-25H2,1-4H3,(H,39,47)
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 0.0700n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured afte...

Bioorg Med Chem Lett 24: 845-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.089
BindingDB Entry DOI: 10.7270/Q2FJ2J84
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50447326
PNG
(CHEMBL3114496)
Show SMILES CC(C)(C)CCN1C(SC(CC(=O)N2CCC(CC2)N2CCc3ccccc3NC2=O)C1=O)c1cccc(F)c1N1CCN(CC1)C(C)(C)C
Show InChI InChI=1S/C39H55FN6O3S/c1-38(2,3)17-21-46-35(48)32(50-36(46)29-11-9-12-30(40)34(29)43-22-24-44(25-23-43)39(4,5)6)26-33(47)42-18-15-28(16-19-42)45-20-14-27-10-7-8-13-31(27)41-37(45)49/h7-13,28,32,36H,14-26H2,1-6H3,(H,41,49)
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 0.100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured afte...

Bioorg Med Chem Lett 24: 845-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.089
BindingDB Entry DOI: 10.7270/Q2FJ2J84
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))		BDBM50103072
PNG
(1-Benzyl-2-piperazin-1-yl-1H-benzoimidazole | CHEM...)
Show SMILES C(c1ccccc1)n1c(nc2ccccc12)N1CCNCC1
Show InChI InChI=1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2
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 0.360n/an/an/an/an/an/an/an/a



The University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human 5-hydroxytryptamine 3A receptor

Bioorg Med Chem Lett 11: 2133-6 (2001)


BindingDB Entry DOI: 10.7270/Q20G3JGG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))		BDBM50103070
PNG
(1-(4-Methoxy-benzyl)-2-piperazin-1-yl-1H-benzoimid...)
Show SMILES COc1ccc(Cn2c(nc3ccccc23)N2CCNCC2)cc1
Show InChI InChI=1S/C19H22N4O/c1-24-16-8-6-15(7-9-16)14-23-18-5-3-2-4-17(18)21-19(23)22-12-10-20-11-13-22/h2-9,20H,10-14H2,1H3
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 0.420n/an/an/an/an/an/an/an/a



The University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human 5-hydroxytryptamine 3A receptor

Bioorg Med Chem Lett 11: 2133-6 (2001)


BindingDB Entry DOI: 10.7270/Q20G3JGG
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50447332
PNG
(CHEMBL3114490)
Show SMILES CN1CCN(CC1)c1c(F)cccc1C1SC(CC(=O)N2CCC(CC2)N2CCc3ccccc3NC2=O)C(=O)N1CCC(C)(C)C
Show InChI InChI=1S/C36H49FN6O3S/c1-36(2,3)15-19-43-33(45)30(47-34(43)27-9-7-10-28(37)32(27)41-22-20-39(4)21-23-41)24-31(44)40-16-13-26(14-17-40)42-18-12-25-8-5-6-11-29(25)38-35(42)46/h5-11,26,30,34H,12-24H2,1-4H3,(H,38,46)
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 0.5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured afte...

Bioorg Med Chem Lett 24: 845-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.089
BindingDB Entry DOI: 10.7270/Q2FJ2J84
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50447335
PNG
(CHEMBL3114486)
Show SMILES CN1CCN(CC1)c1ccccc1[C@@H]1S[C@H](CC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N1CCC(C)(C)C |r|
Show InChI InChI=1S/C35H48N6O3S/c1-35(2,3)15-18-40-32(43)30(45-33(40)27-10-6-8-12-29(27)38-21-19-37(4)20-22-38)23-31(42)39-16-13-26(14-17-39)41-24-25-9-5-7-11-28(25)36-34(41)44/h5-12,26,30,33H,13-24H2,1-4H3,(H,36,44)/t30-,33+/m1/s1
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 0.900n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured afte...

Bioorg Med Chem Lett 24: 845-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.089
BindingDB Entry DOI: 10.7270/Q2FJ2J84
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50447329
PNG
(CHEMBL3114493)
Show SMILES CN1CCN(CC1)c1cccc(F)c1C1SC(CC(=O)N2CCC(CC2)N2CCc3ccccc3NC2=O)C(=O)N1CCC(C)(C)C
Show InChI InChI=1S/C36H49FN6O3S/c1-36(2,3)15-19-43-33(45)30(47-34(43)32-27(37)9-7-11-29(32)40-22-20-39(4)21-23-40)24-31(44)41-16-13-26(14-17-41)42-18-12-25-8-5-6-10-28(25)38-35(42)46/h5-11,26,30,34H,12-24H2,1-4H3,(H,38,46)
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 1n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured afte...

Bioorg Med Chem Lett 24: 845-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.089
BindingDB Entry DOI: 10.7270/Q2FJ2J84
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50447324
PNG
(CHEMBL3114677)
Show SMILES CC(C)(C)CCN1[C@@H](S[C@@H](CC(=O)N2CCC(CC2)N2CCc3ccccc3NC2=O)C1=O)c1cccc(F)c1N1CCN(CC1)C(C)(C)C |r|
Show InChI InChI=1S/C39H55FN6O3S/c1-38(2,3)17-21-46-35(48)32(50-36(46)29-11-9-12-30(40)34(29)43-22-24-44(25-23-43)39(4,5)6)26-33(47)42-18-15-28(16-19-42)45-20-14-27-10-7-8-13-31(27)41-37(45)49/h7-13,28,32,36H,14-26H2,1-6H3,(H,41,49)/t32-,36-/m0/s1
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 1n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured afte...

Bioorg Med Chem Lett 24: 845-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.089
BindingDB Entry DOI: 10.7270/Q2FJ2J84
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50447333
PNG
(CHEMBL3114489)
Show SMILES CC(C)(C)CCN1C(SC(CC(=O)N2CCC(CC2)N2CCc3ccccc3NC2=O)C1=O)c1ccccc1N1CCNCC1
Show InChI InChI=1S/C35H48N6O3S/c1-35(2,3)15-21-41-32(43)30(45-33(41)27-9-5-7-11-29(27)38-22-16-36-17-23-38)24-31(42)39-18-13-26(14-19-39)40-20-12-25-8-4-6-10-28(25)37-34(40)44/h4-11,26,30,33,36H,12-24H2,1-3H3,(H,37,44)
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 1n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured afte...

Bioorg Med Chem Lett 24: 845-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.089
BindingDB Entry DOI: 10.7270/Q2FJ2J84
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))		BDBM50103076
PNG
(1-Naphthalen-2-ylmethyl-2-piperazin-1-yl-1H-benzoi...)
Show SMILES C(c1ccc2ccccc2c1)n1c(nc2ccccc12)N1CCNCC1
Show InChI InChI=1S/C22H22N4/c1-2-6-19-15-17(9-10-18(19)5-1)16-26-21-8-4-3-7-20(21)24-22(26)25-13-11-23-12-14-25/h1-10,15,23H,11-14,16H2
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 1.40n/an/an/an/an/an/an/an/a



The University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human 5-hydroxytryptamine 3A receptor

Bioorg Med Chem Lett 11: 2133-6 (2001)


BindingDB Entry DOI: 10.7270/Q20G3JGG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))		BDBM50103075
PNG
(1-(4-Methyl-benzyl)-2-piperazin-1-yl-1H-benzoimida...)
Show SMILES Cc1ccc(Cn2c(nc3ccccc23)N2CCNCC2)cc1
Show InChI InChI=1S/C19H22N4/c1-15-6-8-16(9-7-15)14-23-18-5-3-2-4-17(18)21-19(23)22-12-10-20-11-13-22/h2-9,20H,10-14H2,1H3
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 1.70n/an/an/an/an/an/an/an/a



The University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human 5-hydroxytryptamine 3A receptor

Bioorg Med Chem Lett 11: 2133-6 (2001)


BindingDB Entry DOI: 10.7270/Q20G3JGG
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50447323
PNG
(CHEMBL3114488)
Show SMILES CN1CCN(CC1)c1ccccc1C1SC(CC(=O)N2CCC(CC2)N2CCc3ccccc3NC2=O)C(=O)N1CCC(C)(C)C
Show InChI InChI=1S/C36H50N6O3S/c1-36(2,3)16-20-42-33(44)31(46-34(42)28-10-6-8-12-30(28)39-23-21-38(4)22-24-39)25-32(43)40-17-14-27(15-18-40)41-19-13-26-9-5-7-11-29(26)37-35(41)45/h5-12,27,31,34H,13-25H2,1-4H3,(H,37,45)
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 2n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured afte...

Bioorg Med Chem Lett 24: 845-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.089
BindingDB Entry DOI: 10.7270/Q2FJ2J84
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50447337
PNG
(CHEMBL3114484)
Show SMILES CN1CCN(CC1)c1ccccc1[C@H]1S[C@@H](CC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N1CCC(C)(C)C |r|
Show InChI InChI=1S/C35H48N6O3S/c1-35(2,3)15-18-40-32(43)30(45-33(40)27-10-6-8-12-29(27)38-21-19-37(4)20-22-38)23-31(42)39-16-13-26(14-17-39)41-24-25-9-5-7-11-28(25)36-34(41)44/h5-12,26,30,33H,13-24H2,1-4H3,(H,36,44)/t30-,33+/m0/s1
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 2n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured afte...

Bioorg Med Chem Lett 24: 845-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.089
BindingDB Entry DOI: 10.7270/Q2FJ2J84
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50447345
PNG
(CHEMBL3114476)
Show SMILES CN1CCN(CC1)c1ccccc1C1SC(CC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N1CCC(C)(C)C
Show InChI InChI=1S/C35H48N6O3S/c1-35(2,3)15-18-40-32(43)30(45-33(40)27-10-6-8-12-29(27)38-21-19-37(4)20-22-38)23-31(42)39-16-13-26(14-17-39)41-24-25-9-5-7-11-28(25)36-34(41)44/h5-12,26,30,33H,13-24H2,1-4H3,(H,36,44)
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 2n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured afte...

Bioorg Med Chem Lett 24: 845-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.089
BindingDB Entry DOI: 10.7270/Q2FJ2J84
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50447347
PNG
(CHEMBL3114474)
Show SMILES CC(C)(C)CCN1C(SC(CC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C1=O)c1ccccc1N1CCNCC1
Show InChI InChI=1S/C34H46N6O3S/c1-34(2,3)14-19-39-31(42)29(44-32(39)26-9-5-7-11-28(26)37-20-15-35-16-21-37)22-30(41)38-17-12-25(13-18-38)40-23-24-8-4-6-10-27(24)36-33(40)43/h4-11,25,29,32,35H,12-23H2,1-3H3,(H,36,43)
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 2n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured afte...

Bioorg Med Chem Lett 24: 845-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.089
BindingDB Entry DOI: 10.7270/Q2FJ2J84
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50447339
PNG
(CHEMBL3114482)
Show SMILES CCCCN1CCN(CC1)c1ccccc1C1SC(CC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N1CCC(C)(C)C
Show InChI InChI=1S/C38H54N6O3S/c1-5-6-18-40-22-24-41(25-23-40)32-14-10-8-12-30(32)36-43(21-17-38(2,3)4)35(46)33(48-36)26-34(45)42-19-15-29(16-20-42)44-27-28-11-7-9-13-31(28)39-37(44)47/h7-14,29,33,36H,5-6,15-27H2,1-4H3,(H,39,47)
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 3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured afte...

Bioorg Med Chem Lett 24: 845-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.089
BindingDB Entry DOI: 10.7270/Q2FJ2J84
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323404
PNG
(US9630956, Compound I-141)
Show SMILES CCC(CC)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(F)c(c1)C(C)N
Show InChI InChI=1S/C25H27FN6O2/c1-4-17(5-2)32-13-16(7-9-23(32)33)21-12-29-25(28)24(30-21)22-11-20(31-34-22)15-6-8-19(26)18(10-15)14(3)27/h6-14,17H,4-5,27H2,1-3H3,(H2,28,29)
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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323405
PNG
(US9630956, Compound I-142)
Show SMILES CCC(CC)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1cccc(C(C)N)c1F
Show InChI InChI=1S/C25H27FN6O2/c1-4-16(5-2)32-13-15(9-10-22(32)33)20-12-29-25(28)24(30-20)21-11-19(31-34-21)18-8-6-7-17(14(3)27)23(18)26/h6-14,16H,4-5,27H2,1-3H3,(H2,28,29)
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323406
PNG
(US9630956, Compound I-143)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(c1)C1(CCCC1)C#N
Show InChI InChI=1S/C26H25N7O2/c1-29-13-17-4-6-18(7-5-17)20-12-22(35-32-20)24-25(28)30-14-21(31-24)19-8-9-23(34)33(15-19)26(16-27)10-2-3-11-26/h4-9,12,14-15,29H,2-3,10-11,13H2,1H3,(H2,28,30)
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323407
PNG
(US9630956, Compound I-144)
Show SMILES CC(C)(C#N)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CNC2CC2)cc1
Show InChI InChI=1S/C26H25N7O2/c1-26(2,15-27)33-14-18(7-10-23(33)34)21-13-30-25(28)24(31-21)22-11-20(32-35-22)17-5-3-16(4-6-17)12-29-19-8-9-19/h3-7,10-11,13-14,19,29H,8-9,12H2,1-2H3,(H2,28,30)
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323408
PNG
(US9630956, Compound I-145)
Show SMILES CC(C)(C#N)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CNC2CCOC2)cc1
Show InChI InChI=1S/C27H27N7O3/c1-27(2,16-28)34-14-19(7-8-24(34)35)22-13-31-26(29)25(32-22)23-11-21(33-37-23)18-5-3-17(4-6-18)12-30-20-9-10-36-15-20/h3-8,11,13-14,20,30H,9-10,12,15H2,1-2H3,(H2,29,31)
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323409
PNG
(US9630956, Compound I-146)
Show SMILES CCC(CC)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1cccc(c1)C(C)(C)N
Show InChI InChI=1S/C26H30N6O2/c1-5-19(6-2)32-15-17(10-11-23(32)33)21-14-29-25(27)24(30-21)22-13-20(31-34-22)16-8-7-9-18(12-16)26(3,4)28/h7-15,19H,5-6,28H2,1-4H3,(H2,27,29)
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323410
PNG
(US9630956, Compound I-147)
Show SMILES CC(CO)NCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(c1)C(C)(C)C#N
Show InChI InChI=1S/C26H27N7O3/c1-16(14-34)29-11-17-4-6-18(7-5-17)20-10-22(36-32-20)24-25(28)30-12-21(31-24)19-8-9-23(35)33(13-19)26(2,3)15-27/h4-10,12-13,16,29,34H,11,14H2,1-3H3,(H2,28,30)
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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323411
PNG
(US9630956, Compound I-148)
Show SMILES CNCc1ccc(cc1)-c1nnc(o1)-c1nc(cnc1N)-c1ccc(=O)[nH]c1
Show InChI InChI=1S/C19H17N7O2/c1-21-8-11-2-4-12(5-3-11)18-25-26-19(28-18)16-17(20)23-10-14(24-16)13-6-7-15(27)22-9-13/h2-7,9-10,21H,8H2,1H3,(H2,20,23)(H,22,27)
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323277
PNG
(US9630956, Compound I-15)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(c1)C(C)C#N
Show InChI InChI=1S/C23H21N7O2/c1-14(10-24)30-13-17(7-8-21(30)31)19-12-27-23(25)22(28-19)20-9-18(29-32-20)16-5-3-15(4-6-16)11-26-2/h3-9,12-14,26H,11H2,1-2H3,(H2,25,27)
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323317
PNG
(US9630956, Compound I-54)
Show SMILES CNCc1ccc(-c2cc(on2)-c2nc(cnc2N)-c2ccc(=O)n(c2)C(C)C2CC2)c(F)c1
Show InChI InChI=1S/C25H25FN6O2/c1-14(16-4-5-16)32-13-17(6-8-23(32)33)21-12-29-25(27)24(30-21)22-10-20(31-34-22)18-7-3-15(11-28-2)9-19(18)26/h3,6-10,12-14,16,28H,4-5,11H2,1-2H3,(H2,27,29)
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323325
PNG
(US9630956, Compound I-62)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(CC2CC2)c1
Show InChI InChI=1S/C24H24N6O2/c1-26-11-15-4-6-17(7-5-15)19-10-21(32-29-19)23-24(25)27-12-20(28-23)18-8-9-22(31)30(14-18)13-16-2-3-16/h4-10,12,14,16,26H,2-3,11,13H2,1H3,(H2,25,27)
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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323298
PNG
(US9630956, Compound I-35)
Show SMILES COc1cc(CNC(C)(C)C)ccc1-c1nnc(o1)-c1nc(cnc1N)-c1ccc(=O)n(c1)C(C)C
Show InChI InChI=1S/C26H31N7O3/c1-15(2)33-14-17(8-10-21(33)34)19-13-28-23(27)22(30-19)25-32-31-24(36-25)18-9-7-16(11-20(18)35-6)12-29-26(3,4)5/h7-11,13-15,29H,12H2,1-6H3,(H2,27,28)
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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323341
PNG
(US9630956, Compound I-78)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1c[nH]c(=O)c(Br)c1
Show InChI InChI=1S/C20H17BrN6O2/c1-23-8-11-2-4-12(5-3-11)15-7-17(29-27-15)18-19(22)24-10-16(26-18)13-6-14(21)20(28)25-9-13/h2-7,9-10,23H,8H2,1H3,(H2,22,24)(H,25,28)
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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323349
PNG
(US9630956, Compound I-86)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(CC2CCCO2)c1
Show InChI InChI=1S/C25H26N6O3/c1-27-12-16-4-6-17(7-5-16)20-11-22(34-30-20)24-25(26)28-13-21(29-24)18-8-9-23(32)31(14-18)15-19-3-2-10-33-19/h4-9,11,13-14,19,27H,2-3,10,12,15H2,1H3,(H2,26,28)
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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323331
PNG
(US9630956, Compound I-68)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(CC2(C)CC2)c1
Show InChI InChI=1S/C25H26N6O2/c1-25(9-10-25)15-31-14-18(7-8-22(31)32)20-13-28-24(26)23(29-20)21-11-19(30-33-21)17-5-3-16(4-6-17)12-27-2/h3-8,11,13-14,27H,9-10,12,15H2,1-2H3,(H2,26,28)
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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323332
PNG
(US9630956, Compound I-69)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(Cc2ccoc2)c1
Show InChI InChI=1S/C25H22N6O3/c1-27-11-16-2-4-18(5-3-16)20-10-22(34-30-20)24-25(26)28-12-21(29-24)19-6-7-23(32)31(14-19)13-17-8-9-33-15-17/h2-10,12,14-15,27H,11,13H2,1H3,(H2,26,28)
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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323333
PNG
(US9630956, Compound I-70)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(CCN2CCCC2=O)c1
Show InChI InChI=1S/C26H27N7O3/c1-28-14-17-4-6-18(7-5-17)20-13-22(36-31-20)25-26(27)29-15-21(30-25)19-8-9-24(35)33(16-19)12-11-32-10-2-3-23(32)34/h4-9,13,15-16,28H,2-3,10-12,14H2,1H3,(H2,27,29)
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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323335
PNG
(US9630956, Compound I-72)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(CC2CC2C)c1
Show InChI InChI=1S/C25H26N6O2/c1-15-9-19(15)14-31-13-18(7-8-23(31)32)21-12-28-25(26)24(29-21)22-10-20(30-33-22)17-5-3-16(4-6-17)11-27-2/h3-8,10,12-13,15,19,27H,9,11,14H2,1-2H3,(H2,26,28)
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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323336
PNG
(US9630956, Compound I-73)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(CCC#N)c1
Show InChI InChI=1S/C23H21N7O2/c1-26-12-15-3-5-16(6-4-15)18-11-20(32-29-18)22-23(25)27-13-19(28-22)17-7-8-21(31)30(14-17)10-2-9-24/h3-8,11,13-14,26H,2,10,12H2,1H3,(H2,25,27)
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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323337
PNG
(US9630956, Compound I-74)
Show SMILES CCC(Cn1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CNC)cc1)OC
Show InChI InChI=1S/C25H28N6O3/c1-4-19(33-3)15-31-14-18(9-10-23(31)32)21-13-28-25(26)24(29-21)22-11-20(30-34-22)17-7-5-16(6-8-17)12-27-2/h5-11,13-14,19,27H,4,12,15H2,1-3H3,(H2,26,28)
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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323340
PNG
(US9630956, Compound I-77)
Show SMILES CC[C@H](C)CCn1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CNC)cc1 |r|
Show InChI InChI=1S/C26H30N6O2/c1-4-17(2)11-12-32-16-20(9-10-24(32)33)22-15-29-26(27)25(30-22)23-13-21(31-34-23)19-7-5-18(6-8-19)14-28-3/h5-10,13,15-17,28H,4,11-12,14H2,1-3H3,(H2,27,29)/t17-/m0/s1
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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323342
PNG
(US9630956, Compound I-79)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(c1)C(C)C1CC1
Show InChI InChI=1S/C25H26N6O2/c1-15(17-7-8-17)31-14-19(9-10-23(31)32)21-13-28-25(26)24(29-21)22-11-20(30-33-22)18-5-3-16(4-6-18)12-27-2/h3-6,9-11,13-15,17,27H,7-8,12H2,1-2H3,(H2,26,28)
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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323343
PNG
(US9630956, Compound I-80)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(CC2(CO)CC2)c1
Show InChI InChI=1S/C25H26N6O3/c1-27-11-16-2-4-17(5-3-16)19-10-21(34-30-19)23-24(26)28-12-20(29-23)18-6-7-22(33)31(13-18)14-25(15-32)8-9-25/h2-7,10,12-13,27,32H,8-9,11,14-15H2,1H3,(H2,26,28)
PDB

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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323344
PNG
(US9630956, Compound I-81)
Show SMILES CCn1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CNC)cc1
Show InChI InChI=1S/C22H22N6O2/c1-3-28-13-16(8-9-20(28)29)18-12-25-22(23)21(26-18)19-10-17(27-30-19)15-6-4-14(5-7-15)11-24-2/h4-10,12-13,24H,3,11H2,1-2H3,(H2,23,25)
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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323345
PNG
(US9630956, Compound I-82)
Show SMILES CCC(C)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CNC)cc1
Show InChI InChI=1S/C24H26N6O2/c1-4-15(2)30-14-18(9-10-22(30)31)20-13-27-24(25)23(28-20)21-11-19(29-32-21)17-7-5-16(6-8-17)12-26-3/h5-11,13-15,26H,4,12H2,1-3H3,(H2,25,27)
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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323346
PNG
(US9630956, Compound I-83)
Show SMILES CCC(CC)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CNC)cc1
Show InChI InChI=1S/C25H28N6O2/c1-4-19(5-2)31-15-18(10-11-23(31)32)21-14-28-25(26)24(29-21)22-12-20(30-33-22)17-8-6-16(7-9-17)13-27-3/h6-12,14-15,19,27H,4-5,13H2,1-3H3,(H2,26,28)
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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323347
PNG
(US9630956, Compound I-84)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(Cc2nccs2)c1
Show InChI InChI=1S/C24H21N7O2S/c1-26-11-15-2-4-16(5-3-15)18-10-20(33-30-18)23-24(25)28-12-19(29-23)17-6-7-22(32)31(13-17)14-21-27-8-9-34-21/h2-10,12-13,26H,11,14H2,1H3,(H2,25,28)
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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323348
PNG
(US9630956, Compound I-85)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(Cc2nccn2C)c1
Show InChI InChI=1S/C25H24N8O2/c1-27-12-16-3-5-17(6-4-16)19-11-21(35-31-19)24-25(26)29-13-20(30-24)18-7-8-23(34)33(14-18)15-22-28-9-10-32(22)2/h3-11,13-14,27H,12,15H2,1-2H3,(H2,26,29)
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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323350
PNG
(US9630956, Compound I-87)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(=O)n(CC2CCCCO2)c1
Show InChI InChI=1S/C26H28N6O3/c1-28-13-17-5-7-18(8-6-17)21-12-23(35-31-21)25-26(27)29-14-22(30-25)19-9-10-24(33)32(15-19)16-20-4-2-3-11-34-20/h5-10,12,14-15,20,28H,2-4,11,13,16H2,1H3,(H2,27,29)
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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323351
PNG
(US9630956, Compound I-88)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1c[nH]c(=O)c(CO)c1
Show InChI InChI=1S/C21H20N6O3/c1-23-8-12-2-4-13(5-3-12)16-7-18(30-27-16)19-20(22)24-10-17(26-19)14-6-15(11-28)21(29)25-9-14/h2-7,9-10,23,28H,8,11H2,1H3,(H2,22,24)(H,25,29)
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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323352
PNG
(US9630956, Compound I-89)
Show SMILES CCc1cc(c[nH]c1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CNC)cc1
Show InChI InChI=1S/C22H22N6O2/c1-3-14-8-16(11-26-22(14)29)18-12-25-21(23)20(27-18)19-9-17(28-30-19)15-6-4-13(5-7-15)10-24-2/h4-9,11-12,24H,3,10H2,1-2H3,(H2,23,25)(H,26,29)
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Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair
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