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Compile Data Set for Download or QSAR

Found 862 hits with Last Name = 'fraley' and Initial = 'me'   
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 receptor-like receptor (CLR)


(Homo sapiens (Human))
BDBM362044
PNG
(US9833448, Example 4)
PDB
MMDB

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0.0150n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9833448 (2017)

More data for this
Ligand-Target Pair
Calcitonin receptor-like receptor (CLR)


(Homo sapiens (Human))
BDBM362171
PNG
(US9833448, Example 5)
PDB
MMDB

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0.0170n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9833448 (2017)

More data for this
Ligand-Target Pair
Calcitonin receptor-like receptor (CLR)


(Homo sapiens (Human))
BDBM362174
PNG
(US9833448, Example 17)
PDB
MMDB

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0.0550n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9833448 (2017)

More data for this
Ligand-Target Pair
Calcitonin receptor-like receptor (CLR)


(Homo sapiens (Human))
BDBM361595
PNG
(US9833448, Example 3)
PDB
MMDB

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0.0670n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9833448 (2017)

More data for this
Ligand-Target Pair
Calcitonin receptor-like receptor (CLR)


(Homo sapiens (Human))
BDBM361594
PNG
(US9833448, Example 1)
PDB
MMDB

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0.0670n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9833448 (2017)

More data for this
Ligand-Target Pair
Calcitonin receptor-like receptor (CLR)


(Homo sapiens (Human))
BDBM362175
PNG
(US9833448, Example 26)
PDB
MMDB

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0.0930n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9833448 (2017)

More data for this
Ligand-Target Pair
Calcitonin receptor-like receptor (CLR)


(Homo sapiens (Human))
BDBM362176
PNG
(US9833448, Example 30)
PDB
MMDB

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0.140n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9833448 (2017)

More data for this
Ligand-Target Pair
Calcitonin receptor-like receptor (CLR)


(Homo sapiens (Human))
BDBM362177
PNG
(US9833448, Example 31)
PDB
MMDB

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0.170n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9833448 (2017)

More data for this
Ligand-Target Pair
Calcitonin receptor-like receptor (CLR)


(Homo sapiens (Human))
BDBM362172
PNG
(US9833448, Example 6)
PDB
MMDB

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0.210n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9833448 (2017)

More data for this
Ligand-Target Pair
Calcitonin receptor-like receptor (CLR)


(Homo sapiens (Human))
BDBM362173
PNG
(US9833448, Example 11)
PDB
MMDB

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0.25n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9833448 (2017)

More data for this
Ligand-Target Pair
Calcitonin receptor-like receptor (CLR)


(Homo sapiens (Human))
BDBM362180
PNG
(US9833448, Example 10 from U.S. Pat. No. 7,390,798)
PDB
MMDB

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1.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9833448 (2017)

More data for this
Ligand-Target Pair
Calcitonin receptor-like receptor (CLR)


(Homo sapiens (Human))
BDBM362179
PNG
(US9833448, Example 9 from U.S. Pat. No. 7,390,798)
PDB
MMDB

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1.90n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9833448 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM112665
PNG
(US8623863, 2-8)
Show SMILES CC1CCCC(COc2ccc(F)c(C)c2)CN1C(=O)c1cc(C)ccc1-n1nccn1
Show InChI InChI=1S/C25H29FN4O2/c1-17-7-10-24(30-27-11-12-28-30)22(13-17)25(31)29-15-20(6-4-5-19(29)3)16-32-21-8-9-23(26)18(2)14-21/h7-14,19-20H,4-6,15-16H2,1-3H3
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3.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM112672
PNG
(US8623863, 3-5)
Show SMILES CC1CCCC(COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1nccs1
Show InChI InChI=1S/C24H26FN3O2S/c1-16-6-8-20(23-26-10-11-31-23)21(12-16)24(29)28-14-18(5-3-4-17(28)2)15-30-22-9-7-19(25)13-27-22/h6-13,17-18H,3-5,14-15H2,1-2H3
PDB

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3.80n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM112669
PNG
(US8623863, 3-2)
Show SMILES CC1CCCC(COc2ccc(F)c(C)c2)CN1C(=O)c1cc(C)ccc1-c1nccs1
Show InChI InChI=1S/C26H29FN2O2S/c1-17-7-9-22(25-28-11-12-32-25)23(13-17)26(30)29-15-20(6-4-5-19(29)3)16-31-21-8-10-24(27)18(2)14-21/h7-14,19-20H,4-6,15-16H2,1-3H3
PDB

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4.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Calcitonin receptor-like receptor (CLR)


(Homo sapiens (Human))
BDBM362181
PNG
(US9833448, Example 8 from US 2010/0179166)
PDB
MMDB

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4.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9833448 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1 (OX1)


(Rattus norvegicus (Rat))
BDBM112674
PNG
(US8623863, 3-8)
Show SMILES CC1COCC(COc2ccc(F)c(C)c2)CN1C(=O)c1cc(C)ccc1-n1nccn1
Show InChI InChI=1S/C24H27FN4O3/c1-16-4-7-23(29-26-8-9-27-29)21(10-16)24(30)28-12-19(14-31-13-18(28)3)15-32-20-5-6-22(25)17(2)11-20/h4-11,18-19H,12-15H2,1-3H3
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5.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Calcitonin receptor-like receptor (CLR)


(Homo sapiens (Human))
BDBM362178
PNG
(US9833448, Example 8 from U.S. Pat. No. 7,390,798)
PDB
MMDB

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7.40n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9833448 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM112664
PNG
(US8623863, 1-8)
Show SMILES Cc1ccc(c(c1)C(=O)N1CCCCC(COc2ccc(F)c(C)c2)C1)-n1nccn1
Show InChI InChI=1S/C24H27FN4O2/c1-17-6-9-23(29-26-10-11-27-29)21(13-17)24(30)28-12-4-3-5-19(15-28)16-31-20-7-8-22(25)18(2)14-20/h6-11,13-14,19H,3-5,12,15-16H2,1-2H3
PDB

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7.90n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Orexin receptor type 1 (OX1)


(Rattus norvegicus (Rat))
BDBM112665
PNG
(US8623863, 2-8)
Show SMILES CC1CCCC(COc2ccc(F)c(C)c2)CN1C(=O)c1cc(C)ccc1-n1nccn1
Show InChI InChI=1S/C25H29FN4O2/c1-17-7-10-24(30-27-11-12-28-30)22(13-17)25(31)29-15-20(6-4-5-19(29)3)16-32-21-8-9-23(26)18(2)14-21/h7-14,19-20H,4-6,15-16H2,1-3H3
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8.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM112674
PNG
(US8623863, 3-8)
Show SMILES CC1COCC(COc2ccc(F)c(C)c2)CN1C(=O)c1cc(C)ccc1-n1nccn1
Show InChI InChI=1S/C24H27FN4O3/c1-16-4-7-23(29-26-8-9-27-29)21(10-16)24(30)28-12-19(14-31-13-18(28)3)15-32-20-5-6-22(25)17(2)11-20/h4-11,18-19H,12-15H2,1-3H3
PDB

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8.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM112667
PNG
(US8623863, 2-10)
Show SMILES CC1CCCC(COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-n1nccn1
Show InChI InChI=1S/C23H26FN5O2/c1-16-6-8-21(29-26-10-11-27-29)20(12-16)23(30)28-14-18(5-3-4-17(28)2)15-31-22-9-7-19(24)13-25-22/h6-13,17-18H,3-5,14-15H2,1-2H3
PDB

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9.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM112670
PNG
(US8623863, 3-3)
Show SMILES CC1CCCC(COc2ccc(F)c(C)c2)CN1C(=O)c1cc(C)ccc1-c1ncccn1
Show InChI InChI=1S/C27H30FN3O2/c1-18-8-10-23(26-29-12-5-13-30-26)24(14-18)27(32)31-16-21(7-4-6-20(31)3)17-33-22-9-11-25(28)19(2)15-22/h5,8-15,20-21H,4,6-7,16-17H2,1-3H3
PDB

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10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM112666
PNG
(US8623863, 2-9)
Show SMILES CC1CCCC(COc2ccc(F)c(C)c2)CN1C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C24H27FN4O2/c1-17-14-20(10-11-22(17)25)31-16-19-7-5-6-18(2)28(15-19)24(30)21-8-3-4-9-23(21)29-26-12-13-27-29/h3-4,8-14,18-19H,5-7,15-16H2,1-2H3
PDB

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10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM112675
PNG
(US8623863, 4-9)
Show SMILES CC1COCC(COc2ccc(F)c(C)c2)CN1C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H25FN4O3/c1-16-11-19(7-8-21(16)24)31-15-18-12-27(17(2)13-30-14-18)23(29)20-5-3-4-6-22(20)28-25-9-10-26-28/h3-11,17-18H,12-15H2,1-2H3
PDB

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11n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM112671
PNG
(US8623863, 3-4)
Show SMILES CC1CCCC(COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncco1
Show InChI InChI=1S/C24H26FN3O3/c1-16-6-8-20(23-26-10-11-30-23)21(12-16)24(29)28-14-18(5-3-4-17(28)2)15-31-22-9-7-19(25)13-27-22/h6-13,17-18H,3-5,14-15H2,1-2H3
PDB

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13n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM112673
PNG
(US8623863, 3-6)
Show SMILES CC1CCCC(COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1
Show InChI InChI=1S/C25H27FN4O2/c1-17-7-9-21(24-27-11-4-12-28-24)22(13-17)25(31)30-15-19(6-3-5-18(30)2)16-32-23-10-8-20(26)14-29-23/h4,7-14,18-19H,3,5-6,15-16H2,1-2H3
PDB

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14n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Orexin receptor type 1 (OX1)


(Rattus norvegicus (Rat))
BDBM112664
PNG
(US8623863, 1-8)
Show SMILES Cc1ccc(c(c1)C(=O)N1CCCCC(COc2ccc(F)c(C)c2)C1)-n1nccn1
Show InChI InChI=1S/C24H27FN4O2/c1-17-6-9-23(29-26-10-11-27-29)21(13-17)24(30)28-12-4-3-5-19(15-28)16-31-20-7-8-22(25)18(2)14-20/h6-11,13-14,19H,3-5,12,15-16H2,1-2H3
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15n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM112668
PNG
(US8623863, 2-11)
Show SMILES CC1CCCC(COc2ccc(F)cn2)CN1C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H24FN5O2/c1-16-5-4-6-17(15-30-21-10-9-18(23)13-24-21)14-27(16)22(29)19-7-2-3-8-20(19)28-25-11-12-26-28/h2-3,7-13,16-17H,4-6,14-15H2,1H3
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28n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Orexin receptor type 1 (OX1)


(Rattus norvegicus (Rat))
BDBM112669
PNG
(US8623863, 3-2)
Show SMILES CC1CCCC(COc2ccc(F)c(C)c2)CN1C(=O)c1cc(C)ccc1-c1nccs1
Show InChI InChI=1S/C26H29FN2O2S/c1-17-7-9-22(25-28-11-12-32-25)23(13-17)26(30)29-15-20(6-4-5-19(29)3)16-31-21-8-10-24(27)18(2)14-21/h7-14,19-20H,4-6,15-16H2,1-3H3
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29n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Orexin receptor type 1 (OX1)


(Rattus norvegicus (Rat))
BDBM112675
PNG
(US8623863, 4-9)
Show SMILES CC1COCC(COc2ccc(F)c(C)c2)CN1C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H25FN4O3/c1-16-11-19(7-8-21(16)24)31-15-18-12-27(17(2)13-30-14-18)23(29)20-5-3-4-6-22(20)28-25-9-10-26-28/h3-11,17-18H,12-15H2,1-2H3
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39n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Orexin receptor type 1 (OX1)


(Rattus norvegicus (Rat))
BDBM112670
PNG
(US8623863, 3-3)
Show SMILES CC1CCCC(COc2ccc(F)c(C)c2)CN1C(=O)c1cc(C)ccc1-c1ncccn1
Show InChI InChI=1S/C27H30FN3O2/c1-18-8-10-23(26-29-12-5-13-30-26)24(14-18)27(32)31-16-21(7-4-6-20(31)3)17-33-22-9-11-25(28)19(2)15-22/h5,8-15,20-21H,4,6-7,16-17H2,1-3H3
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42n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Orexin receptor type 1 (OX1)


(Rattus norvegicus (Rat))
BDBM112666
PNG
(US8623863, 2-9)
Show SMILES CC1CCCC(COc2ccc(F)c(C)c2)CN1C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C24H27FN4O2/c1-17-14-20(10-11-22(17)25)31-16-19-7-5-6-18(2)28(15-19)24(30)21-8-3-4-9-23(21)29-26-12-13-27-29/h3-4,8-14,18-19H,5-7,15-16H2,1-2H3
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50n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Orexin receptor type 1 (OX1)


(Rattus norvegicus (Rat))
BDBM112672
PNG
(US8623863, 3-5)
Show SMILES CC1CCCC(COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1nccs1
Show InChI InChI=1S/C24H26FN3O2S/c1-16-6-8-20(23-26-10-11-31-23)21(12-16)24(29)28-14-18(5-3-4-17(28)2)15-30-22-9-7-19(25)13-27-22/h6-13,17-18H,3-5,14-15H2,1-2H3
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73n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Orexin receptor type 1 (OX1)


(Rattus norvegicus (Rat))
BDBM112671
PNG
(US8623863, 3-4)
Show SMILES CC1CCCC(COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncco1
Show InChI InChI=1S/C24H26FN3O3/c1-16-6-8-20(23-26-10-11-30-23)21(12-16)24(29)28-14-18(5-3-4-17(28)2)15-31-22-9-7-19(25)13-27-22/h6-13,17-18H,3-5,14-15H2,1-2H3
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110n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Orexin receptor type 1 (OX1)


(Rattus norvegicus (Rat))
BDBM112667
PNG
(US8623863, 2-10)
Show SMILES CC1CCCC(COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-n1nccn1
Show InChI InChI=1S/C23H26FN5O2/c1-16-6-8-21(29-26-10-11-27-29)20(12-16)23(30)28-14-18(5-3-4-17(28)2)15-31-22-9-7-19(24)13-25-22/h6-13,17-18H,3-5,14-15H2,1-2H3
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150n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Orexin receptor type 1 (OX1)


(Rattus norvegicus (Rat))
BDBM112668
PNG
(US8623863, 2-11)
Show SMILES CC1CCCC(COc2ccc(F)cn2)CN1C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H24FN5O2/c1-16-5-4-6-17(15-30-21-10-9-18(23)13-24-21)14-27(16)22(29)19-7-2-3-8-20(19)28-25-11-12-26-28/h2-3,7-13,16-17H,4-6,14-15H2,1H3
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190n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Orexin receptor type 1 (OX1)


(Rattus norvegicus (Rat))
BDBM112673
PNG
(US8623863, 3-6)
Show SMILES CC1CCCC(COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1
Show InChI InChI=1S/C25H27FN4O2/c1-17-7-9-21(24-27-11-4-12-28-24)22(13-17)25(31)30-15-19(6-3-5-18(30)2)16-32-23-10-8-20(26)14-29-23/h4,7-14,18-19H,3,5-6,15-16H2,1-2H3
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310n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which ...


US Patent US8623863 (2014)


BindingDB Entry DOI: 10.7270/Q2D21W8R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379642
PNG
(CHEMBL2011352)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)C(=O)NCCN)c1
Show InChI InChI=1S/C21H26N8O3S2/c1-34(31,32)29-8-6-28(7-9-29)17-2-4-24-19(11-17)27-21-26-14-18(33-21)15-10-16(13-23-12-15)20(30)25-5-3-22/h2,4,10-14H,3,5-9,22H2,1H3,(H,25,30)(H,24,26,27)
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n/an/a 0.0300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379643
PNG
(CHEMBL2011353)
Show SMILES CC(=O)N1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)C(=O)NCCN)c1
Show InChI InChI=1S/C22H26N8O2S/c1-15(31)29-6-8-30(9-7-29)18-2-4-25-20(11-18)28-22-27-14-19(33-22)16-10-17(13-24-12-16)21(32)26-5-3-23/h2,4,10-14H,3,5-9,23H2,1H3,(H,26,32)(H,25,27,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379642
PNG
(CHEMBL2011352)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)C(=O)NCCN)c1
Show InChI InChI=1S/C21H26N8O3S2/c1-34(31,32)29-8-6-28(7-9-29)17-2-4-24-19(11-17)27-21-26-14-18(33-21)15-10-16(13-23-12-15)20(30)25-5-3-22/h2,4,10-14H,3,5-9,22H2,1H3,(H,25,30)(H,24,26,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379643
PNG
(CHEMBL2011353)
Show SMILES CC(=O)N1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)C(=O)NCCN)c1
Show InChI InChI=1S/C22H26N8O2S/c1-15(31)29-6-8-30(9-7-29)18-2-4-25-20(11-18)28-22-27-14-19(33-22)16-10-17(13-24-12-16)21(32)26-5-3-23/h2,4,10-14H,3,5-9,23H2,1H3,(H,26,32)(H,25,27,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379763
PNG
(CHEMBL2011350)
Show SMILES NCCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCNCC2)s1
Show InChI InChI=1S/C20H24N8OS/c21-2-4-25-19(29)15-9-14(11-23-12-15)17-13-26-20(30-17)27-18-10-16(1-3-24-18)28-7-5-22-6-8-28/h1,3,9-13,22H,2,4-8,21H2,(H,25,29)(H,24,26,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379641
PNG
(CHEMBL2010809)
Show SMILES NCCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCOCC2)s1
Show InChI InChI=1S/C20H23N7O2S/c21-2-4-24-19(28)15-9-14(11-22-12-15)17-13-25-20(30-17)26-18-10-16(1-3-23-18)27-5-7-29-8-6-27/h1,3,9-13H,2,4-8,21H2,(H,24,28)(H,23,25,26)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379765
PNG
(CHEMBL2011354)
Show SMILES NCCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCC(F)(F)CC2)s1
Show InChI InChI=1S/C21H23F2N7OS/c22-21(23)2-7-30(8-3-21)16-1-5-26-18(10-16)29-20-28-13-17(32-20)14-9-15(12-25-11-14)19(31)27-6-4-24/h1,5,9-13H,2-4,6-8,24H2,(H,27,31)(H,26,28,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379641
PNG
(CHEMBL2010809)
Show SMILES NCCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCOCC2)s1
Show InChI InChI=1S/C20H23N7O2S/c21-2-4-24-19(28)15-9-14(11-22-12-15)17-13-25-20(30-17)26-18-10-16(1-3-23-18)27-5-7-29-8-6-27/h1,3,9-13H,2,4-8,21H2,(H,24,28)(H,23,25,26)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379652
PNG
(CHEMBL2013170)
Show SMILES NCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCC(F)(F)CC2)s1
Show InChI InChI=1S/C20H21F2N7OS/c21-20(22)2-5-29(6-3-20)15-1-4-25-17(8-15)28-19-26-11-16(31-19)13-7-14(10-24-9-13)18(30)27-12-23/h1,4,7-11H,2-3,5-6,12,23H2,(H,27,30)(H,25,26,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356152
PNG
(2-fluoro-5-(1-methyl-1H- pyrazol-3-yl)-N-(5-oxo-2-...)
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n/an/a 0.0690n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379651
PNG
(CHEMBL2013169)
Show SMILES NCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCC(F)CC2)s1
Show InChI InChI=1S/C20H22FN7OS/c21-15-2-5-28(6-3-15)16-1-4-24-18(8-16)27-20-25-11-17(30-20)13-7-14(10-23-9-13)19(29)26-12-22/h1,4,7-11,15H,2-3,5-6,12,22H2,(H,26,29)(H,24,25,27)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM356096
PNG
(N-(2-((2,5-dioxoimidazolidin-1- yl)methyl)-4-pheny...)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0830n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9815846 (2017)

More data for this
Ligand-Target Pair
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