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Compile Data Set for Download or QSAR

Found 50 hits with Last Name = 'nomland' and Initial = 'a'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444982
PNG
(CHEMBL3099918)
Show SMILES C[C@@H](N(C\C=C\c1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C(=O)C(C)(C)C)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C30H30F2N4O2/c1-18(20-12-22(31)14-23(32)13-20)36(28(38)29(2,3)4)10-6-7-19-11-21-15-30(16-25(21)34-17-19)24-8-5-9-33-26(24)35-27(30)37/h5-9,11-14,17-18H,10,15-16H2,1-4H3,(H,33,35,37)/b7-6+/t18-,30+/m1/s1
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0.0400n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444972
PNG
(CHEMBL3099931)
Show SMILES CC(C)(C)C(=O)N(CC#Cc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)[C@@H]1CCc2ccccc12 |r|
Show InChI InChI=1S/C31H30N4O2/c1-30(2,3)29(37)35(26-13-12-21-9-4-5-10-23(21)26)15-7-8-20-16-22-17-31(18-25(22)33-19-20)24-11-6-14-32-27(24)34-28(31)36/h4-6,9-11,14,16,19,26H,12-13,15,17-18H2,1-3H3,(H,32,34,36)/t26-,31+/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM103499
PNG
(US8552023, 11)
Show SMILES C[C@@H](N(C\C=C\c1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C(=O)C1(CC1)C(F)(F)F)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C30H25F5N4O2/c1-17(19-11-21(31)13-22(32)12-19)39(27(41)29(6-7-29)30(33,34)35)9-3-4-18-10-20-14-28(15-24(20)37-16-18)23-5-2-8-36-25(23)38-26(28)40/h2-5,8,10-13,16-17H,6-7,9,14-15H2,1H3,(H,36,38,40)/b4-3+/t17-,28+/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444980
PNG
(CHEMBL3099920)
Show SMILES CC(C)(C)C(=O)N(C\C=C\c1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)[C@@H]1CCc2ccccc12 |r|
Show InChI InChI=1S/C31H32N4O2/c1-30(2,3)29(37)35(26-13-12-21-9-4-5-10-23(21)26)15-7-8-20-16-22-17-31(18-25(22)33-19-20)24-11-6-14-32-27(24)34-28(31)36/h4-11,14,16,19,26H,12-13,15,17-18H2,1-3H3,(H,32,34,36)/b8-7+/t26-,31+/m1/s1
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0.0800n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444984
PNG
(CHEMBL3099916)
Show SMILES C[C@@H](N(C\C=C\c1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C(=O)C1CCOCC1)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C32H31F2N3O3/c1-20(24-15-26(33)17-27(34)16-24)37(30(38)22-8-12-40-13-9-22)11-3-4-21-6-7-23-18-32(19-25(23)14-21)28-5-2-10-35-29(28)36-31(32)39/h2-7,10,14-17,20,22H,8-9,11-13,18-19H2,1H3,(H,35,36,39)/b4-3+/t20-,32-/m1/s1
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0.0900n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444971
PNG
(CHEMBL3099932)
Show SMILES C[C@@H](N(CC#Cc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C(=O)C(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C30H30N4O2/c1-20(22-11-6-5-7-12-22)34(28(36)29(2,3)4)15-9-10-21-16-23-17-30(18-25(23)32-19-21)24-13-8-14-31-26(24)33-27(30)35/h5-8,11-14,16,19-20H,15,17-18H2,1-4H3,(H,31,33,35)/t20-,30+/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444976
PNG
(CHEMBL3099926)
Show SMILES C[C@@H](N(C\C=C\c1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C(=O)c1sccc1C)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C31H26F2N4O2S/c1-18-7-10-40-27(18)29(38)37(19(2)21-12-23(32)14-24(33)13-21)9-4-5-20-11-22-15-31(16-26(22)35-17-20)25-6-3-8-34-28(25)36-30(31)39/h3-8,10-14,17,19H,9,15-16H2,1-2H3,(H,34,36,39)/b5-4+/t19-,31+/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM103501
PNG
(US8552023, 13)
Show SMILES C[C@@H](N(C\C=C\c1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C(=O)C(C)(C)C)c1ccc(C)c(F)c1 |r|
Show InChI InChI=1S/C31H33FN4O2/c1-19-10-11-22(15-25(19)32)20(2)36(29(38)30(3,4)5)13-7-8-21-14-23-16-31(17-26(23)34-18-21)24-9-6-12-33-27(24)35-28(31)37/h6-12,14-15,18,20H,13,16-17H2,1-5H3,(H,33,35,37)/b8-7+/t20-,31+/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444975
PNG
(CHEMBL3099927)
Show SMILES C[C@@H](N(C\C=C\c1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C(=O)c1nccn1C)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C30H26F2N6O2/c1-18(20-12-22(31)14-23(32)13-20)38(28(39)27-34-8-10-37(27)2)9-4-5-19-11-21-15-30(16-25(21)35-17-19)24-6-3-7-33-26(24)36-29(30)40/h3-8,10-14,17-18H,9,15-16H2,1-2H3,(H,33,36,40)/b5-4+/t18-,30+/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444987
PNG
(CHEMBL3099939)
Show SMILES C[C@@H](N(C\C=C\c1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C(=O)C(C)(C)C)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C31H31F2N3O2/c1-19(22-14-24(32)16-25(33)15-22)36(29(38)30(2,3)4)12-6-7-20-9-10-21-17-31(18-23(21)13-20)26-8-5-11-34-27(26)35-28(31)37/h5-11,13-16,19H,12,17-18H2,1-4H3,(H,34,35,37)/b7-6+/t19-,31-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444974
PNG
(CHEMBL3099929)
Show SMILES CC(C)(C)C(=O)N(CC#Cc1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)[C@@H]1CCc2ccccc12 |r|
Show InChI InChI=1S/C32H31N3O2/c1-31(2,3)30(37)35(27-15-14-22-9-4-5-10-25(22)27)17-7-8-21-12-13-23-19-32(20-24(23)18-21)26-11-6-16-33-28(26)34-29(32)36/h4-6,9-13,16,18,27H,14-15,17,19-20H2,1-3H3,(H,33,34,36)/t27-,32-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444986
PNG
(CHEMBL3099914)
Show SMILES CC(C)(C)C(=O)N(C\C=C\c1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)[C@@H]1CCc2ccccc12 |r|
Show InChI InChI=1S/C32H33N3O2/c1-31(2,3)30(37)35(27-15-14-22-9-4-5-10-25(22)27)17-7-8-21-12-13-23-19-32(20-24(23)18-21)26-11-6-16-33-28(26)34-29(32)36/h4-13,16,18,27H,14-15,17,19-20H2,1-3H3,(H,33,34,36)/b8-7+/t27-,32-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444981
PNG
(CHEMBL3099919)
Show SMILES C[C@@H](N(C\C=C\c1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C(=O)C(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C30H32N4O2/c1-20(22-11-6-5-7-12-22)34(28(36)29(2,3)4)15-9-10-21-16-23-17-30(18-25(23)32-19-21)24-13-8-14-31-26(24)33-27(30)35/h5-14,16,19-20H,15,17-18H2,1-4H3,(H,31,33,35)/b10-9+/t20-,30+/m1/s1
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0.220n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444968
PNG
(CHEMBL3099935)
Show SMILES C[C@@H](N(CCCc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C(=O)C(C)(C)C)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C30H32F2N4O2/c1-18(20-12-22(31)14-23(32)13-20)36(28(38)29(2,3)4)10-6-7-19-11-21-15-30(16-25(21)34-17-19)24-8-5-9-33-26(24)35-27(30)37/h5,8-9,11-14,17-18H,6-7,10,15-16H2,1-4H3,(H,33,35,37)/t18-,30+/m1/s1
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0.220n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444977
PNG
(CHEMBL3099924)
Show SMILES C[C@@H](N(C\C=C\c1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C(=O)C(C)(C)C)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C30H31ClN4O2/c1-19(21-9-11-23(31)12-10-21)35(28(37)29(2,3)4)14-6-7-20-15-22-16-30(17-25(22)33-18-20)24-8-5-13-32-26(24)34-27(30)36/h5-13,15,18-19H,14,16-17H2,1-4H3,(H,32,34,36)/b7-6+/t19-,30+/m1/s1
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0.310n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444988
PNG
(CHEMBL3099913)
Show SMILES C[C@@H](N(C\C=C\c1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C(=O)C(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C31H33N3O2/c1-21(23-11-6-5-7-12-23)34(29(36)30(2,3)4)17-9-10-22-14-15-24-19-31(20-25(24)18-22)26-13-8-16-32-27(26)33-28(31)35/h5-16,18,21H,17,19-20H2,1-4H3,(H,32,33,35)/b10-9+/t21-,31-/m1/s1
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0.350n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM103497
PNG
(US8552023, 29)
Show SMILES C[C@@H](N(C\C=C\c1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C(=O)c1cc(C)nn1C)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C32H29F2N5O2/c1-19-12-28(38(3)37-19)30(40)39(20(2)23-14-25(33)16-26(34)15-23)11-5-6-21-8-9-22-17-32(18-24(22)13-21)27-7-4-10-35-29(27)36-31(32)41/h4-10,12-16,20H,11,17-18H2,1-3H3,(H,35,36,41)/b6-5+/t20-,32-/m1/s1
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0.450n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444967
PNG
(CHEMBL3099936)
Show SMILES CC(C)(C)C(=O)N(CCCc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)[C@@H]1CCc2ccccc12 |r|
Show InChI InChI=1S/C31H34N4O2/c1-30(2,3)29(37)35(26-13-12-21-9-4-5-10-23(21)26)15-7-8-20-16-22-17-31(18-25(22)33-19-20)24-11-6-14-32-27(24)34-28(31)36/h4-6,9-11,14,16,19,26H,7-8,12-13,15,17-18H2,1-3H3,(H,32,34,36)/t26-,31+/m1/s1
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0.610n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444973
PNG
(CHEMBL3099930)
Show SMILES C[C@@H](N(CC#Cc1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C(=O)C(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C31H31N3O2/c1-21(23-11-6-5-7-12-23)34(29(36)30(2,3)4)17-9-10-22-14-15-24-19-31(20-25(24)18-22)26-13-8-16-32-27(26)33-28(31)35/h5-8,11-16,18,21H,17,19-20H2,1-4H3,(H,32,33,35)/t21-,31-/m1/s1
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0.820n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444978
PNG
(CHEMBL3099922)
Show SMILES CC(C)(C)C(=O)N(C\C=C\c1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C1CCCCCC1 |r|
Show InChI InChI=1S/C29H36N4O2/c1-28(2,3)27(35)33(22-11-6-4-5-7-12-22)15-9-10-20-16-21-17-29(18-24(21)31-19-20)23-13-8-14-30-25(23)32-26(29)34/h8-10,13-14,16,19,22H,4-7,11-12,15,17-18H2,1-3H3,(H,30,32,34)/b10-9+/t29-/m0/s1
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0.890n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444979
PNG
(CHEMBL3099921)
Show SMILES CC(C)(C)C(=O)N(C\C=C\c1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)Cc1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C29H28F2N4O2/c1-28(2,3)27(37)35(17-19-11-21(30)13-22(31)12-19)9-5-6-18-10-20-14-29(15-24(20)33-16-18)23-7-4-8-32-25(23)34-26(29)36/h4-8,10-13,16H,9,14-15,17H2,1-3H3,(H,32,34,36)/b6-5+/t29-/m0/s1
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0.930n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444985
PNG
(CHEMBL3099915)
Show SMILES CC(C)C(=O)N(C\C=C\c1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)[C@H](C)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C30H29F2N3O2/c1-18(2)28(36)35(19(3)22-13-24(31)15-25(32)14-22)11-5-6-20-8-9-21-16-30(17-23(21)12-20)26-7-4-10-33-27(26)34-29(30)37/h4-10,12-15,18-19H,11,16-17H2,1-3H3,(H,33,34,37)/b6-5+/t19-,30-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444966
PNG
(CHEMBL3099937)
Show SMILES C[C@@H](N(CCCc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C(=O)C(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C30H34N4O2/c1-20(22-11-6-5-7-12-22)34(28(36)29(2,3)4)15-9-10-21-16-23-17-30(18-25(23)32-19-21)24-13-8-14-31-26(24)33-27(30)35/h5-8,11-14,16,19-20H,9-10,15,17-18H2,1-4H3,(H,31,33,35)/t20-,30+/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444970
PNG
(CHEMBL3099933)
Show SMILES CC(C)(C)C(=O)N(CCCc1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)[C@@H]1CCc2ccccc12 |r|
Show InChI InChI=1S/C32H35N3O2/c1-31(2,3)30(37)35(27-15-14-22-9-4-5-10-25(22)27)17-7-8-21-12-13-23-19-32(20-24(23)18-21)26-11-6-16-33-28(26)34-29(32)36/h4-6,9-13,16,18,27H,7-8,14-15,17,19-20H2,1-3H3,(H,33,34,36)/t27-,32-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM103498
PNG
(US8552023, 30)
Show SMILES C[C@@H](N(C\C=C\c1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C(=O)c1c(C)noc1C)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C31H27F2N5O3/c1-17-27(19(3)41-37-17)29(39)38(18(2)21-11-23(32)13-24(33)12-21)9-5-6-20-10-22-14-31(15-26(22)35-16-20)25-7-4-8-34-28(25)36-30(31)40/h4-8,10-13,16,18H,9,14-15H2,1-3H3,(H,34,36,40)/b6-5+/t18-,31+/m1/s1
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2.40n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444983
PNG
(CHEMBL3098148)
Show SMILES C[C@@H](N(C\C=C\c1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C(=O)[C@@H]1CCCN1C)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C32H32F2N4O2/c1-20(23-15-25(33)17-26(34)16-23)38(30(39)28-8-5-12-37(28)2)13-4-6-21-9-10-22-18-32(19-24(22)14-21)27-7-3-11-35-29(27)36-31(32)40/h3-4,6-7,9-11,14-17,20,28H,5,8,12-13,18-19H2,1-2H3,(H,35,36,40)/b6-4+/t20-,28+,32-/m1/s1
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3.40n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50444969
PNG
(CHEMBL3099934)
Show SMILES C[C@@H](N(CCCc1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C(=O)C(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C31H35N3O2/c1-21(23-11-6-5-7-12-23)34(29(36)30(2,3)4)17-9-10-22-14-15-24-19-31(20-25(24)18-22)26-13-8-16-32-27(26)33-28(31)35/h5-8,11-16,18,21H,9-10,17,19-20H2,1-4H3,(H,32,33,35)/t21-,31-/m1/s1
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7.60n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50301217
PNG
(4-(4-fluoro-5-methoxy-1-(4-(trifluoromethyl)benzyl...)
Show SMILES COC1=C(F)C2CCC(Cc3ccc(cc3)C(F)(F)F)(C2C=C1)c1cn(C)c(N)n1 |c:2,23|
Show InChI InChI=1S/C22H23F4N3O/c1-29-12-18(28-20(29)27)21(11-13-3-5-14(6-4-13)22(24,25)26)10-9-15-16(21)7-8-17(30-2)19(15)23/h3-8,12,15-16H,9-11H2,1-2H3,(H2,27,28)
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n/an/a 63n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE-1


Bioorg Med Chem Lett 19: 4993-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.071
BindingDB Entry DOI: 10.7270/Q2Z31ZP8
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50301216
PNG
(4-(5-methoxy-1-(4-(trifluoromethyl)benzyl)-2,3,3a,...)
Show SMILES COC1=CC2CCC(Cc3ccc(cc3)C(F)(F)F)(C2C=C1)c1cn(C)c(N)n1 |c:22,t:2|
Show InChI InChI=1S/C22H24F3N3O/c1-28-13-19(27-20(28)26)21(10-9-15-11-17(29-2)7-8-18(15)21)12-14-3-5-16(6-4-14)22(23,24)25/h3-8,11,13,15,18H,9-10,12H2,1-2H3,(H2,26,27)
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n/an/a 350n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE-1


Bioorg Med Chem Lett 19: 4993-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.071
BindingDB Entry DOI: 10.7270/Q2Z31ZP8
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50258280
PNG
(4-(2-(2-methoxy-5-nitrophenyl)-1-(4-methoxyphenyl)...)
Show SMILES COc1ccc(cc1)C(Cc1cc(ccc1OC)[N+]([O-])=O)c1cn(C)c(N)n1
Show InChI InChI=1S/C20H22N4O4/c1-23-12-18(22-20(23)21)17(13-4-7-16(27-2)8-5-13)11-14-10-15(24(25)26)6-9-19(14)28-3/h4-10,12,17H,11H2,1-3H3,(H2,21,22)
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n/an/a 470n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE-1


Bioorg Med Chem Lett 19: 4993-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.071
BindingDB Entry DOI: 10.7270/Q2Z31ZP8
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50301214
PNG
(4-(1-(4-methoxyphenyl)-2-(4-(trifluoromethyl)pheny...)
Show SMILES COc1ccc(cc1)C(Cc1ccc(cc1)C(F)(F)F)c1cn(C)c(N)n1
Show InChI InChI=1S/C20H20F3N3O/c1-26-12-18(25-19(26)24)17(14-5-9-16(27-2)10-6-14)11-13-3-7-15(8-4-13)20(21,22)23/h3-10,12,17H,11H2,1-2H3,(H2,24,25)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE-1


Bioorg Med Chem Lett 19: 4993-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.071
BindingDB Entry DOI: 10.7270/Q2Z31ZP8
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50301215
PNG
(4-(5-methoxy-1-(2-methoxy-5-nitrobenzyl)-2,3,3a,7a...)
Show SMILES COC1=CC2CCC(Cc3cc(ccc3OC)[N+]([O-])=O)(C2C=C1)c1cn(C)c(N)n1 |c:23,t:2|
Show InChI InChI=1S/C22H26N4O4/c1-25-13-20(24-21(25)23)22(9-8-14-11-17(29-2)5-6-18(14)22)12-15-10-16(26(27)28)4-7-19(15)30-3/h4-7,10-11,13-14,18H,8-9,12H2,1-3H3,(H2,23,24)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE-1


Bioorg Med Chem Lett 19: 4993-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.071
BindingDB Entry DOI: 10.7270/Q2Z31ZP8
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26497
PNG
(N-[5-({6-[4-(dimethylamino)phenyl]pyrimidin-4-yl}a...)
Show SMILES CN(C)c1ccc(cc1)-c1cc(Nc2ccc(C)c(NS(C)(=O)=O)c2)ncn1
Show InChI InChI=1S/C20H23N5O2S/c1-14-5-8-16(11-18(14)24-28(4,26)27)23-20-12-19(21-13-22-20)15-6-9-17(10-7-15)25(2)3/h5-13,24H,1-4H3,(H,21,22,23)
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n/an/a 1.50E+4n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26486
PNG
(N-{2-chloro-5-[(6-phenylpyrimidin-4-yl)amino]pheny...)
Show SMILES CS(=O)(=O)Nc1cc(Nc2cc(ncn2)-c2ccccc2)ccc1Cl
Show InChI InChI=1S/C17H15ClN4O2S/c1-25(23,24)22-16-9-13(7-8-14(16)18)21-17-10-15(19-11-20-17)12-5-3-2-4-6-12/h2-11,22H,1H3,(H,19,20,21)
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n/an/a 1.60E+4n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26499
PNG
(N-(2-methyl-5-{[6-(4-phenylphenyl)pyrimidin-4-yl]a...)
Show SMILES Cc1ccc(Nc2cc(ncn2)-c2ccc(cc2)-c2ccccc2)cc1NS(C)(=O)=O
Show InChI InChI=1S/C24H22N4O2S/c1-17-8-13-21(14-22(17)28-31(2,29)30)27-24-15-23(25-16-26-24)20-11-9-19(10-12-20)18-6-4-3-5-7-18/h3-16,28H,1-2H3,(H,25,26,27)
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n/an/a 1.90E+4n/an/an/an/a4.522



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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26501
PNG
(N-(5-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimid...)
Show SMILES Cc1ccc(Nc2cc(ncn2)-c2ccc3OCCOc3c2)cc1NS(C)(=O)=O
Show InChI InChI=1S/C20H20N4O4S/c1-13-3-5-15(10-16(13)24-29(2,25)26)23-20-11-17(21-12-22-20)14-4-6-18-19(9-14)28-8-7-27-18/h3-6,9-12,24H,7-8H2,1-2H3,(H,21,22,23)
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n/an/a 2.10E+4n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26484
PNG
(N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]pheny...)
Show SMILES Cc1ccc(Nc2cc(ncn2)-c2ccccc2)cc1NS(C)(=O)=O
Show InChI InChI=1S/C18H18N4O2S/c1-13-8-9-15(10-16(13)22-25(2,23)24)21-18-11-17(19-12-20-18)14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20,21)
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n/an/a 2.40E+4n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM26487
PNG
(N-{2-bromo-5-[(6-phenylpyrimidin-4-yl)amino]phenyl...)
Show SMILES CS(=O)(=O)Nc1cc(Nc2cc(ncn2)-c2ccccc2)ccc1Br
Show InChI InChI=1S/C17H15BrN4O2S/c1-25(23,24)22-16-9-13(7-8-14(16)18)21-17-10-15(19-11-20-17)12-5-3-2-4-6-12/h2-11,22H,1H3,(H,19,20,21)
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n/an/a 3.00E+4n/an/an/an/a4.522



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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26500
PNG
(N-[5-({6-[4-(3-hydroxypropyl)phenyl]pyrimidin-4-yl...)
Show SMILES Cc1ccc(Nc2cc(ncn2)-c2ccc(CCCO)cc2)cc1NS(C)(=O)=O
Show InChI InChI=1S/C21H24N4O3S/c1-15-5-10-18(12-19(15)25-29(2,27)28)24-21-13-20(22-14-23-21)17-8-6-16(7-9-17)4-3-11-26/h5-10,12-14,25-26H,3-4,11H2,1-2H3,(H,22,23,24)
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26489
PNG
(N-{2-methoxy-5-[(6-phenylpyrimidin-4-yl)amino]phen...)
Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccccc2)cc1NS(C)(=O)=O
Show InChI InChI=1S/C18H18N4O3S/c1-25-17-9-8-14(10-16(17)22-26(2,23)24)21-18-11-15(19-12-20-18)13-6-4-3-5-7-13/h3-12,22H,1-2H3,(H,19,20,21)
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n/an/a 6.90E+4n/an/an/an/a4.522



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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26488
PNG
(N-{2-fluoro-5-[(6-phenylpyrimidin-4-yl)amino]pheny...)
Show SMILES CS(=O)(=O)Nc1cc(Nc2cc(ncn2)-c2ccccc2)ccc1F
Show InChI InChI=1S/C17H15FN4O2S/c1-25(23,24)22-16-9-13(7-8-14(16)18)21-17-10-15(19-11-20-17)12-5-3-2-4-6-12/h2-11,22H,1H3,(H,19,20,21)
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26498
PNG
(N-(2-methyl-5-{[6-(2-methylphenyl)pyrimidin-4-yl]a...)
Show SMILES Cc1ccc(Nc2cc(ncn2)-c2ccccc2C)cc1NS(C)(=O)=O
Show InChI InChI=1S/C19H20N4O2S/c1-13-6-4-5-7-16(13)18-11-19(21-12-20-18)22-15-9-8-14(2)17(10-15)23-26(3,24)25/h4-12,23H,1-3H3,(H,20,21,22)
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n/an/a 2.19E+5n/an/an/an/a4.522



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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26496
PNG
(N-[5-({6-[2-(dimethylamino)phenyl]pyrimidin-4-yl}a...)
Show SMILES CN(C)c1ccccc1-c1cc(Nc2ccc(C)c(NS(C)(=O)=O)c2)ncn1
Show InChI InChI=1S/C20H23N5O2S/c1-14-9-10-15(11-17(14)24-28(4,26)27)23-20-12-18(21-13-22-20)16-7-5-6-8-19(16)25(2)3/h5-13,24H,1-4H3,(H,21,22,23)
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n/an/a 3.17E+5n/an/an/an/a4.522



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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26485
PNG
(N-{3-[(6-phenylpyrimidin-4-yl)amino]phenyl}methane...)
Show SMILES CS(=O)(=O)Nc1cccc(Nc2cc(ncn2)-c2ccccc2)c1
Show InChI InChI=1S/C17H16N4O2S/c1-24(22,23)21-15-9-5-8-14(10-15)20-17-11-16(18-12-19-17)13-6-3-2-4-7-13/h2-12,21H,1H3,(H,18,19,20)
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n/an/a 4.00E+5n/an/an/an/a4.522



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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26491
PNG
(N-{5-[(6-phenylpyrimidin-4-yl)amino]-2-(prop-2-en-...)
Show SMILES CS(=O)(=O)Nc1cc(Nc2cc(ncn2)-c2ccccc2)ccc1CC=C
Show InChI InChI=1S/C20H20N4O2S/c1-3-7-15-10-11-17(12-19(15)24-27(2,25)26)23-20-13-18(21-14-22-20)16-8-5-4-6-9-16/h3-6,8-14,24H,1,7H2,2H3,(H,21,22,23)
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n/an/a 5.70E+5n/an/an/an/a4.522



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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26490
PNG
(N-{2-phenyl-5-[(6-phenylpyrimidin-4-yl)amino]pheny...)
Show SMILES CS(=O)(=O)Nc1cc(Nc2cc(ncn2)-c2ccccc2)ccc1-c1ccccc1
Show InChI InChI=1S/C23H20N4O2S/c1-30(28,29)27-22-14-19(12-13-20(22)17-8-4-2-5-9-17)26-23-15-21(24-16-25-23)18-10-6-3-7-11-18/h2-16,27H,1H3,(H,24,25,26)
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26494
PNG
(N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]pheny...)
Show SMILES CC(=O)Nc1cc(Nc2cc(ncn2)-c2ccccc2)ccc1C
Show InChI InChI=1S/C19H18N4O/c1-13-8-9-16(10-17(13)22-14(2)24)23-19-11-18(20-12-21-19)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,22,24)(H,20,21,23)
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26493
PNG
(4-bromo-1-N-(6-phenylpyrimidin-4-yl)benzene-1,3-di...)
Show SMILES Nc1cc(Nc2cc(ncn2)-c2ccccc2)ccc1Br
Show InChI InChI=1S/C16H13BrN4/c17-13-7-6-12(8-14(13)18)21-16-9-15(19-10-20-16)11-4-2-1-3-5-11/h1-10H,18H2,(H,19,20,21)
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26492
PNG
(N-(4-bromo-3-nitrophenyl)-6-phenylpyrimidin-4-amin...)
Show SMILES [O-][N+](=O)c1cc(Nc2cc(ncn2)-c2ccccc2)ccc1Br
Show InChI InChI=1S/C16H11BrN4O2/c17-13-7-6-12(8-15(13)21(22)23)20-16-9-14(18-10-19-16)11-4-2-1-3-5-11/h1-10H,(H,18,19,20)
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Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26495
PNG
(N-methyl-N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)am...)
Show SMILES CN(c1cc(Nc2cc(ncn2)-c2ccccc2)ccc1C)S(C)(=O)=O
Show InChI InChI=1S/C19H20N4O2S/c1-14-9-10-16(11-18(14)23(2)26(3,24)25)22-19-12-17(20-13-21-19)15-7-5-4-6-8-15/h4-13H,1-3H3,(H,20,21,22)
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


Bioorg Med Chem Lett 19: 17-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.027
BindingDB Entry DOI: 10.7270/Q22J696F
More data for this
Ligand-Target Pair