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Compile Data Set for Download or QSAR

Found 1189 hits with Last Name = 'biftu' and Initial = 't'   
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
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50003020
PNG
(MK-3102 | OMARIGLIPTIN | US10155775, Omarigliptin)
Show SMILES CS(=O)(=O)n1cc2CN(Cc2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of DPP4 (unknown origin)


J Med Chem 57: 3205-12 (2014)


Article DOI: 10.1021/jm401992e
BindingDB Entry DOI: 10.7270/Q2WD423H
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM247276
PNG
(US9447085, 1)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=S)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H17ClFN5O2S2/c1-17(9-28(25,26)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(27)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,27)/t17-/m0/s1
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1 -52.2n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9447085 (2016)


BindingDB Entry DOI: 10.7270/Q2348J9M
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252994
PNG
(US9469608, 23-4b)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]1NCc2ccccc12
Show InChI InChI=1S/C22H25ClN4O2/c23-17-8-7-14(11-24)16(10-17)13-26-21(28)19-6-3-9-27(19)22(29)20-18-5-2-1-4-15(18)12-25-20/h1-2,4-5,7-8,10,19-20,25H,3,6,9,11-13,24H2,(H,26,28)/t19-,20-/m0/s1
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1.10n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002827
PNG
(1-{3-(3-Hydroxy-propoxy)-2-propoxy-5-[(2S,5S)-5-(3...)
Show SMILES CCCOc1c(OCCCO)cc(cc1S(=O)(=O)CC(C)=O)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C28H38O10S/c1-6-11-37-28-25(36-12-7-10-29)15-20(16-26(28)39(31,32)17-18(2)30)22-9-8-21(38-22)19-13-23(33-3)27(35-5)24(14-19)34-4/h13-16,21-22,29H,6-12,17H2,1-5H3/t21-,22-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of the binding of [3H]C18-Platelet activating factor to human platelet membrane preparation


J Med Chem 35: 3474-82 (1992)


Article DOI: 10.1021/jm00097a005
BindingDB Entry DOI: 10.7270/Q2445N3B
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM247281
PNG
(US9447085, 4b)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=S)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C17H17F2N5O2S2/c1-17(9-28(25,26)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(27)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,27)/t17-/m0/s1
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2 -50.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9447085 (2016)


BindingDB Entry DOI: 10.7270/Q2348J9M
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM247292
PNG
(US9447085, 8)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=S)c2ccc(Cl)cn2)cc(F)c1F
Show InChI InChI=1S/C17H16ClF2N5O2S2/c1-17(8-29(26,27)25(2)16(21)24-17)11-5-10(6-12(19)14(11)20)23-15(28)13-4-3-9(18)7-22-13/h3-7H,8H2,1-2H3,(H2,21,24)(H,23,28)/t17-/m0/s1
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2 -50.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9447085 (2016)


BindingDB Entry DOI: 10.7270/Q2348J9M
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM247278
PNG
(US9447085, 3)
Show SMILES COCC(=S)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1
Show InChI InChI=1S/C14H19FN4O3S2/c1-14(8-24(20,21)19(2)13(16)18-14)10-6-9(4-5-11(10)15)17-12(23)7-22-3/h4-6H,7-8H2,1-3H3,(H2,16,18)(H,17,23)/t14-/m0/s1
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2 -50.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9447085 (2016)


BindingDB Entry DOI: 10.7270/Q2348J9M
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253006
PNG
(US9469608, 34-7)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCN1C(=O)C1NCc2ccccc12
Show InChI InChI=1S/C21H23ClN4O2/c22-16-6-5-13(10-23)15(9-16)12-25-20(27)18-7-8-26(18)21(28)19-17-4-2-1-3-14(17)11-24-19/h1-6,9,18-19,24H,7-8,10-12,23H2,(H,25,27)/t18-,19?/m0/s1
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2.5n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002828
PNG
(1-{3-(3-Morpholin-4-yl-propoxy)-2-propoxy-5-[(2S,5...)
Show SMILES CCCOc1c(OCCCN2CCOCC2)cc(cc1S(=O)(=O)CC(C)=O)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C32H45NO10S/c1-6-13-42-32-29(41-14-7-10-33-11-15-40-16-12-33)19-24(20-30(32)44(35,36)21-22(2)34)26-9-8-25(43-26)23-17-27(37-3)31(39-5)28(18-23)38-4/h17-20,25-26H,6-16,21H2,1-5H3/t25-,26-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of the binding of [3H]C18-Platelet activating factor to human platelet membrane preparation


J Med Chem 35: 3474-82 (1992)


Article DOI: 10.1021/jm00097a005
BindingDB Entry DOI: 10.7270/Q2445N3B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253008
PNG
(US9469608, 36-3)
Show SMILES OC1(CCc2cccnc12)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C22H22ClN7O3/c23-16-5-6-17(30-13-26-27-28-30)15(11-16)12-25-20(31)18-4-2-10-29(18)21(32)22(33)8-7-14-3-1-9-24-19(14)22/h1,3,5-6,9,11,13,18,33H,2,4,7-8,10,12H2,(H,25,31)/t18-,22?/m0/s1
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2.5n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002824
PNG
((S)-5-{3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-tri...)
Show SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)C[C@@H](C)CCCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C29H42O9S/c1-7-13-37-29-26(35-5)16-21(17-27(29)39(31,32)18-19(2)9-8-12-30)23-11-10-22(38-23)20-14-24(33-3)28(36-6)25(15-20)34-4/h14-17,19,22-23,30H,7-13,18H2,1-6H3/t19-,22-,23-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of the binding of [3H]C18-Platelet activating factor to human platelet membrane preparation


J Med Chem 35: 3474-82 (1992)


Article DOI: 10.1021/jm00097a005
BindingDB Entry DOI: 10.7270/Q2445N3B
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002827
PNG
(1-{3-(3-Hydroxy-propoxy)-2-propoxy-5-[(2S,5S)-5-(3...)
Show SMILES CCCOc1c(OCCCO)cc(cc1S(=O)(=O)CC(C)=O)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C28H38O10S/c1-6-11-37-28-25(36-12-7-10-29)15-20(16-26(28)39(31,32)17-18(2)30)22-9-8-21(38-22)19-13-23(33-3)27(35-5)24(14-19)34-4/h13-16,21-22,29H,6-12,17H2,1-5H3/t21-,22-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro effect on inhibition of the binding of [3H]C18-Platelet activating factor to human PMN membranes preparation


J Med Chem 35: 3474-82 (1992)


Article DOI: 10.1021/jm00097a005
BindingDB Entry DOI: 10.7270/Q2445N3B
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM247289
PNG
(US9447085, 12)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=S)c2ccc(F)cn2)cc(F)c1F
Show InChI InChI=1S/C17H16F3N5O2S2/c1-17(8-29(26,27)25(2)16(21)24-17)11-5-10(6-12(19)14(11)20)23-15(28)13-4-3-9(18)7-22-13/h3-7H,8H2,1-2H3,(H2,21,24)(H,23,28)/t17-/m0/s1
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3 -49.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9447085 (2016)


BindingDB Entry DOI: 10.7270/Q2348J9M
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM247282
PNG
(US9447085, 4c)
Show SMILES COc1cnc(cn1)C(=S)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1
Show InChI InChI=1S/C17H19FN6O3S2/c1-17(9-29(25,26)24(2)16(19)23-17)11-6-10(4-5-12(11)18)22-15(28)13-7-21-14(27-3)8-20-13/h4-8H,9H2,1-3H3,(H2,19,23)(H,22,28)/t17-/m0/s1
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3 -49.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7...


US Patent US9447085 (2016)


BindingDB Entry DOI: 10.7270/Q2348J9M
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM230675
PNG
(US9340530, 13)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)C12)C(=O)NCCO
Show InChI InChI=1S/C26H27F3N2O4/c1-15-21(9-8-20-7-6-18(13-31-20)17-4-3-5-19(27)12-17)22-16(2)35-24(34)25(22,14-26(15,28)29)23(33)30-10-11-32/h3-9,12-13,15-16,21-22,32H,10-11,14H2,1-2H3,(H,30,33)/b9-8+/t15-,16+,21-,22?,25+/m0/s1
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3n/an/an/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Thrombin receptor antagonists were screened using a modification of the thrombin receptor radioligand binding assay of Ahn et al. (Ahn et al., Mol. P...


US Patent US9340530 (2016)


BindingDB Entry DOI: 10.7270/Q2K35SJH
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM230672
PNG
(US9340530, 10)
Show SMILES C[C@H]1OC(=O)[C@]2(O)CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)C12
Show InChI InChI=1S/C23H22F3NO3/c1-13-19(20-14(2)30-21(28)22(20,29)12-23(13,25)26)9-8-18-7-6-16(11-27-18)15-4-3-5-17(24)10-15/h3-11,13-14,19-20,29H,12H2,1-2H3/b9-8+/t13-,14+,19-,20?,22-/m0/s1
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3n/an/an/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Thrombin receptor antagonists were screened using a modification of the thrombin receptor radioligand binding assay of Ahn et al. (Ahn et al., Mol. P...


US Patent US9340530 (2016)


BindingDB Entry DOI: 10.7270/Q2K35SJH
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM230664
PNG
(US9340530, 2)
Show SMILES C[C@H]1OC(=O)C2CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)C12
Show InChI InChI=1S/C23H22F3NO2/c1-13-19(21-14(2)29-22(28)20(21)11-23(13,25)26)9-8-18-7-6-16(12-27-18)15-4-3-5-17(24)10-15/h3-10,12-14,19-21H,11H2,1-2H3/b9-8+/t13-,14+,19-,20?,21?/m0/s1
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3n/an/an/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Thrombin receptor antagonists were screened using a modification of the thrombin receptor radioligand binding assay of Ahn et al. (Ahn et al., Mol. P...


US Patent US9340530 (2016)


BindingDB Entry DOI: 10.7270/Q2K35SJH
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002826
PNG
(1-{3-(3-Imidazol-1-yl-propoxy)-2-propoxy-5-[(2S,5S...)
Show SMILES CCCOc1c(OCCCn2ccnc2)cc(cc1S(=O)(=O)CC(C)=O)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C31H40N2O9S/c1-6-13-41-31-28(40-14-7-11-33-12-10-32-20-33)17-23(18-29(31)43(35,36)19-21(2)34)25-9-8-24(42-25)22-15-26(37-3)30(39-5)27(16-22)38-4/h10,12,15-18,20,24-25H,6-9,11,13-14,19H2,1-5H3/t24-,25-/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of the binding of [3H]C18-Platelet activating factor to human platelet membrane preparation


J Med Chem 35: 3474-82 (1992)


Article DOI: 10.1021/jm00097a005
BindingDB Entry DOI: 10.7270/Q2445N3B
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002823
PNG
(2-{3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimeth...)
Show SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)CCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3/t18-,19-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for it''s ability to inhibit [3H]C18-PAF binding to human platelet


Bioorg Med Chem Lett 1: 327-332 (1991)


Article DOI: 10.1016/S0960-894X(01)80818-0
BindingDB Entry DOI: 10.7270/Q2TM7BKP
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002823
PNG
(2-{3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimeth...)
Show SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)CCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3/t18-,19-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro effect on inhibition of the binding of [3H]C18-Platelet activating factor to human PMN membranes preparation


J Med Chem 35: 3474-82 (1992)


Article DOI: 10.1021/jm00097a005
BindingDB Entry DOI: 10.7270/Q2445N3B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253012
PNG
(US9469608, 39-10a)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)[C@H]1NS(=O)(=O)c2ccccc12
Show InChI InChI=1S/C21H23ClN4O4S/c22-15-8-7-13(11-23)14(10-15)12-24-20(27)17-5-3-9-26(17)21(28)19-16-4-1-2-6-18(16)31(29,30)25-19/h1-2,4,6-8,10,17,19,25H,3,5,9,11-12,23H2,(H,24,27)/t17?,19-/m0/s1
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3.40n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252985
PNG
(US9469608, 13-10)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(c[nH]1)-c1ccncc1
Show InChI InChI=1S/C23H24ClN5O2/c24-19-4-3-16(12-25)17(10-19)14-28-22(30)21-2-1-9-29(21)23(31)20-11-18(13-27-20)15-5-7-26-8-6-15/h3-8,10-11,13,21,27H,1-2,9,12,14,25H2,(H,28,30)/t21-/m0/s1
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3.40n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253013
PNG
(US9469608, 39-10b)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)[C@@H]1NS(=O)(=O)c2ccccc12
Show InChI InChI=1S/C21H23ClN4O4S/c22-15-8-7-13(11-23)14(10-15)12-24-20(27)17-5-3-9-26(17)21(28)19-16-4-1-2-6-18(16)31(29,30)25-19/h1-2,4,6-8,10,17,19,25H,3,5,9,11-12,23H2,(H,24,27)/t17?,19-/m1/s1
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3.40n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002825
PNG
((R)-5-{3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-tri...)
Show SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)C[C@H](C)CCCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C29H42O9S/c1-7-13-37-29-26(35-5)16-21(17-27(29)39(31,32)18-19(2)9-8-12-30)23-11-10-22(38-23)20-14-24(33-3)28(36-6)25(15-20)34-4/h14-17,19,22-23,30H,7-13,18H2,1-6H3/t19-,22+,23+/m1/s1
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3.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of the binding of [3H]C18-Platelet activating factor to human platelet membrane preparation


J Med Chem 35: 3474-82 (1992)


Article DOI: 10.1021/jm00097a005
BindingDB Entry DOI: 10.7270/Q2445N3B
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002824
PNG
((S)-5-{3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-tri...)
Show SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)C[C@@H](C)CCCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C29H42O9S/c1-7-13-37-29-26(35-5)16-21(17-27(29)39(31,32)18-19(2)9-8-12-30)23-11-10-22(38-23)20-14-24(33-3)28(36-6)25(15-20)34-4/h14-17,19,22-23,30H,7-13,18H2,1-6H3/t19-,22-,23-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro effect on inhibition of the binding of [3H]C18-Platelet activating factor to human PMN membranes preparation


J Med Chem 35: 3474-82 (1992)


Article DOI: 10.1021/jm00097a005
BindingDB Entry DOI: 10.7270/Q2445N3B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253004
PNG
(US9469608, 32-7)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)CCCc2cccnc12
Show InChI InChI=1S/C23H27ClN4O3/c24-18-8-7-16(13-25)17(12-18)14-27-21(29)19-6-3-11-28(19)22(30)23(31)9-1-4-15-5-2-10-26-20(15)23/h2,5,7-8,10,12,19,31H,1,3-4,6,9,11,13-14,25H2,(H,27,29)/t19-,23?/m0/s1
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3.90n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM247282
PNG
(US9447085, 4c)
Show SMILES COc1cnc(cn1)C(=S)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1
Show InChI InChI=1S/C17H19FN6O3S2/c1-17(9-29(25,26)24(2)16(19)23-17)11-6-10(4-5-12(11)18)22-15(28)13-7-21-14(27-3)8-20-13/h4-8H,9H2,1-3H3,(H2,19,23)(H,22,28)/t17-/m0/s1
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4 -48.7n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9447085 (2016)


BindingDB Entry DOI: 10.7270/Q2348J9M
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253003
PNG
(US9469608, 31-7)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)CCCc2cnccc12
Show InChI InChI=1S/C23H27ClN4O3/c24-18-6-5-15(12-25)17(11-18)14-27-21(29)20-4-2-10-28(20)22(30)23(31)8-1-3-16-13-26-9-7-19(16)23/h5-7,9,11,13,20,31H,1-4,8,10,12,14,25H2,(H,27,29)/t20-,23?/m0/s1
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4.80n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002825
PNG
((R)-5-{3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-tri...)
Show SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)C[C@H](C)CCCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C29H42O9S/c1-7-13-37-29-26(35-5)16-21(17-27(29)39(31,32)18-19(2)9-8-12-30)23-11-10-22(38-23)20-14-24(33-3)28(36-6)25(15-20)34-4/h14-17,19,22-23,30H,7-13,18H2,1-6H3/t19-,22+,23+/m1/s1
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5.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of the binding of [3H]C18-Platelet activating factor to human platelet membrane preparation


J Med Chem 35: 3474-82 (1992)


Article DOI: 10.1021/jm00097a005
BindingDB Entry DOI: 10.7270/Q2445N3B
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM247287
PNG
(US9447085, 10)
Show SMILES COCC(=S)Nc1cc(F)c(F)c(c1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1
Show InChI InChI=1S/C14H18F2N4O3S2/c1-14(7-25(21,22)20(2)13(17)19-14)9-4-8(5-10(15)12(9)16)18-11(24)6-23-3/h4-5H,6-7H2,1-3H3,(H2,17,19)(H,18,24)/t14-/m0/s1
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6 -47.7n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9447085 (2016)


BindingDB Entry DOI: 10.7270/Q2348J9M
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002823
PNG
(2-{3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimeth...)
Show SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)CCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3/t18-,19-/m0/s1
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6.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for it''s ability to inhibit [3H]C18-PAF binding to PMN membrane receptors


Bioorg Med Chem Lett 1: 327-332 (1991)


Article DOI: 10.1016/S0960-894X(01)80818-0
BindingDB Entry DOI: 10.7270/Q2TM7BKP
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50002823
PNG
(2-{3-Methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimeth...)
Show SMILES CCCOc1c(OC)cc(cc1S(=O)(=O)CCO)[C@@H]1CC[C@H](O1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3/t18-,19-/m0/s1
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6.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of the binding of [3H]C18-Platelet activating factor to human platelet membrane preparation


J Med Chem 35: 3474-82 (1992)


Article DOI: 10.1021/jm00097a005
BindingDB Entry DOI: 10.7270/Q2445N3B
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM247279
PNG
(US9447085, 4)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=S)C(F)F)ccc1F
Show InChI InChI=1S/C13H15F3N4O2S2/c1-13(6-24(21,22)20(2)12(17)19-13)8-5-7(3-4-9(8)14)18-11(23)10(15)16/h3-5,10H,6H2,1-2H3,(H2,17,19)(H,18,23)/t13-/m0/s1
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7 -47.3n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9447085 (2016)


BindingDB Entry DOI: 10.7270/Q2348J9M
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM247280
PNG
(US9447085, 4a)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=S)c2ccc(cn2)C(F)(F)F)ccc1F
Show InChI InChI=1S/C18H17F4N5O2S2/c1-17(9-31(28,29)27(2)16(23)26-17)12-7-11(4-5-13(12)19)25-15(30)14-6-3-10(8-24-14)18(20,21)22/h3-8H,9H2,1-2H3,(H2,23,26)(H,25,30)/t17-/m0/s1
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7 -47.3n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9447085 (2016)


BindingDB Entry DOI: 10.7270/Q2348J9M
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252990
PNG
(US9469608, 20-8)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)CCc2cccnc12
Show InChI InChI=1S/C22H25ClN4O3/c23-17-6-5-15(12-24)16(11-17)13-26-20(28)18-4-2-10-27(18)21(29)22(30)8-7-14-3-1-9-25-19(14)22/h1,3,5-6,9,11,18,30H,2,4,7-8,10,12-13,24H2,(H,26,28)/t18-,22?/m0/s1
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7.70n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM247291
PNG
(US9447085, 14)
Show SMILES COc1cnc(cn1)C(=S)Nc1cc(F)c(F)c(c1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1
Show InChI InChI=1S/C17H18F2N6O3S2/c1-17(8-30(26,27)25(2)16(20)24-17)10-4-9(5-11(18)14(10)19)23-15(29)12-6-22-13(28-3)7-21-12/h4-7H,8H2,1-3H3,(H2,20,24)(H,23,29)/t17-/m0/s1
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8 -47.0n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7...


US Patent US9447085 (2016)


BindingDB Entry DOI: 10.7270/Q2348J9M
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM247277
PNG
(US9447085, 2)
Show SMILES COc1ccc(nc1)C(=S)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1
Show InChI InChI=1S/C18H20FN5O3S2/c1-18(10-29(25,26)24(2)17(20)23-18)13-8-11(4-6-14(13)19)22-16(28)15-7-5-12(27-3)9-21-15/h4-9H,10H2,1-3H3,(H2,20,23)(H,22,28)/t18-/m0/s1
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8 -47.0n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9447085 (2016)


BindingDB Entry DOI: 10.7270/Q2348J9M
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM81972
PNG
((S)-(+)-ALPHA-METHYL-1H-IMIDAZOLE-4-ETHANAMINE DIH...)
Show SMILES C[C@H](N)Cc1cnc[nH]1
Show InChI InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m0/s1
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9n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of the binding of [3H]C18-Platelet activating factor to human platelet membrane preparation


J Med Chem 35: 3474-82 (1992)


Article DOI: 10.1021/jm00097a005
BindingDB Entry DOI: 10.7270/Q2445N3B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM247292
PNG
(US9447085, 8)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=S)c2ccc(Cl)cn2)cc(F)c1F
Show InChI InChI=1S/C17H16ClF2N5O2S2/c1-17(8-29(26,27)25(2)16(21)24-17)11-5-10(6-12(19)14(11)20)23-15(28)13-4-3-9(18)7-22-13/h3-7H,8H2,1-2H3,(H2,21,24)(H,23,28)/t17-/m0/s1
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9 -46.7n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7...


US Patent US9447085 (2016)


BindingDB Entry DOI: 10.7270/Q2348J9M
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM247276
PNG
(US9447085, 1)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=S)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H17ClFN5O2S2/c1-17(9-28(25,26)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(27)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,27)/t17-/m0/s1
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9.10 -46.7n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7...


US Patent US9447085 (2016)


BindingDB Entry DOI: 10.7270/Q2348J9M
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252995
PNG
(US9469608, 24-8)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1COc2ccccc12
Show InChI InChI=1S/C22H24ClN3O3/c23-16-8-7-14(11-24)15(10-16)12-25-21(27)19-5-3-9-26(19)22(28)18-13-29-20-6-2-1-4-17(18)20/h1-2,4,6-8,10,18-19H,3,5,9,11-13,24H2,(H,25,27)/t18?,19-/m0/s1
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9.20n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252984
PNG
(US9469608, 11-2)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(c[nH]1)C(O)c1ccccn1
Show InChI InChI=1S/C24H26ClN5O3/c25-18-7-6-15(12-26)16(10-18)13-29-23(32)21-5-3-9-30(21)24(33)20-11-17(14-28-20)22(31)19-4-1-2-8-27-19/h1-2,4,6-8,10-11,14,21-22,28,31H,3,5,9,12-13,26H2,(H,29,32)/t21-,22?/m0/s1
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9.70n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253002
PNG
(US9469608, 30-6)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)CCCc2ncccc12
Show InChI InChI=1S/C23H27ClN4O3/c24-17-8-7-15(13-25)16(12-17)14-27-21(29)20-6-3-11-28(20)22(30)23(31)9-1-5-19-18(23)4-2-10-26-19/h2,4,7-8,10,12,20,31H,1,3,5-6,9,11,13-14,25H2,(H,27,29)/t20-,23?/m0/s1
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11n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252982
PNG
(US9469608, 9-2)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(c[nH]1)C(O)c1cccnc1
Show InChI InChI=1S/C24H26ClN5O3/c25-19-6-5-15(11-26)17(9-19)13-29-23(32)21-4-2-8-30(21)24(33)20-10-18(14-28-20)22(31)16-3-1-7-27-12-16/h1,3,5-7,9-10,12,14,21-22,28,31H,2,4,8,11,13,26H2,(H,29,32)/t21-,22?/m0/s1
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13n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM247286
PNG
(US9447085, 9)
Show SMILES COc1ccc(nc1)C(=S)Nc1cc(F)c(F)c(c1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1
Show InChI InChI=1S/C18H19F2N5O3S2/c1-18(9-30(26,27)25(2)17(21)24-18)12-6-10(7-13(19)15(12)20)23-16(29)14-5-4-11(28-3)8-22-14/h4-8H,9H2,1-3H3,(H2,21,24)(H,23,29)/t18-/m0/s1
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15 -45.4n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9447085 (2016)


BindingDB Entry DOI: 10.7270/Q2348J9M
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252991
PNG
(US9469608, 21-6)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1OCc2ccccc12
Show InChI InChI=1S/C22H24ClN3O3/c23-17-8-7-14(11-24)16(10-17)12-25-21(27)19-6-3-9-26(19)22(28)20-18-5-2-1-4-15(18)13-29-20/h1-2,4-5,7-8,10,19-20H,3,6,9,11-13,24H2,(H,25,27)/t19-,20?/m0/s1
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15n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252999
PNG
(US9469608, 28-6)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)CCc2ccncc12
Show InChI InChI=1S/C22H25ClN4O3/c23-17-4-3-15(11-24)16(10-17)12-26-20(28)19-2-1-9-27(19)21(29)22(30)7-5-14-6-8-25-13-18(14)22/h3-4,6,8,10,13,19,30H,1-2,5,7,9,11-12,24H2,(H,26,28)/t19-,22?/m0/s1
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16n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252980
PNG
(US9469608, 7-1)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(Cc2ccncc2)c[nH]1
Show InChI InChI=1S/C24H26ClN5O2/c25-20-4-3-18(13-26)19(12-20)15-29-23(31)22-2-1-9-30(22)24(32)21-11-17(14-28-21)10-16-5-7-27-8-6-16/h3-8,11-12,14,22,28H,1-2,9-10,13,15,26H2,(H,29,31)/t22-/m0/s1
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17n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252983
PNG
(US9469608, 10-7)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(c[nH]1)C(=O)c1ccccn1
Show InChI InChI=1S/C24H24ClN5O3/c25-18-7-6-15(12-26)16(10-18)13-29-23(32)21-5-3-9-30(21)24(33)20-11-17(14-28-20)22(31)19-4-1-2-8-27-19/h1-2,4,6-8,10-11,14,21,28H,3,5,9,12-13,26H2,(H,29,32)/t21-/m0/s1
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17n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM247289
PNG
(US9447085, 12)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=S)c2ccc(F)cn2)cc(F)c1F
Show InChI InChI=1S/C17H16F3N5O2S2/c1-17(8-29(26,27)25(2)16(21)24-17)11-5-10(6-12(19)14(11)20)23-15(28)13-4-3-9(18)7-22-13/h3-7H,8H2,1-2H3,(H2,21,24)(H,23,28)/t17-/m0/s1
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17 -45.1n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7...


US Patent US9447085 (2016)


BindingDB Entry DOI: 10.7270/Q2348J9M
More data for this
Ligand-Target Pair
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