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Compile Data Set for Download or QSAR

Found 10711 hits with Last Name = 'yang' and Initial = 'm'   
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
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM384842
PNG
(N-[(1R)-1-(4-cyclopropyl-3- fluorophenyl)-2,2-dime...)
Show SMILES CN(C)c1nc(cc(=O)[nH]1)C(=O)N[C@@H](c1ccc(C2CC2)c(F)c1)C(C)(C)C |r|
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 0.0300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q24Q7X9Z
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357210
PNG
(US10214512, Example 151-a)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](C[C@H](C)CCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)ccc(Cl)c1F |r|
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 0.0400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM384991
PNG
(2-(dimethylamino)-N-{(1S)-2- hydroxy-2-methyl-1-[4...)
Show SMILES CN(C)c1nc(cc(=O)[nH]1)C(=O)N[C@@H](c1ccc(cc1)S(F)(F)(F)(F)F)C(C)(C)O |r|
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 0.0730n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q24Q7X9Z
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357161
PNG
(US10214512, Example 117)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1cc(F)ccc1-n1cnnn1 |r|
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 0.0800n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50484748
PNG
(CHEMBL1957077)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(cc1)-c1ccncc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C30H38N4O6S/c1-21(2)18-34(41(37,38)27-9-7-25(31)8-10-27)19-29(35)28(33-30(36)40-26-13-16-39-20-26)17-22-3-5-23(6-4-22)24-11-14-32-15-12-24/h3-12,14-15,21,26,28-29,35H,13,16-20,31H2,1-2H3,(H,33,36)/t26-,28-,29+/m0/s1
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 0.0860n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)- Arg as substrate for 20 to 30 mins by FRET analysis

Bioorg Med Chem Lett 22: 1976-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.037
BindingDB Entry DOI: 10.7270/Q2V69ND3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357214
PNG
(US10214512, Example 152-a)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](C[C@H](C)CCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)cccc1OC(F)F |r|
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 0.0900n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357017
PNG
((S) 5-(5-chloro-2-(1H-tetrazol-1-yl)phenyl)-2-(25-...)
Show SMILES [O-][n+]1cc(ccc1[C@H]1CCCCC(=O)Nc2ccc(F)cc2-c2cccc1c2)-c1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1S/C30H24ClFN6O2/c31-22-9-13-28(37-18-33-35-36-37)26(15-22)21-8-12-29(38(40)17-21)24-6-1-2-7-30(39)34-27-11-10-23(32)16-25(27)20-5-3-4-19(24)14-20/h3-5,8-18,24H,1-2,6-7H2,(H,34,39)/t24-/m0/s1
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 0.0900n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357026
PNG
(5-(5-Chloro-2-(1H-tetrazol-1-yl)phenyl)-2-(24-((me...)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCCC(c3cccc-2c3)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C32H28ClN7O4/c1-44-32(42)35-24-11-12-25-20-5-4-6-21(15-20)26(7-2-3-8-31(41)36-28(25)17-24)30-13-9-22(18-40(30)43)27-16-23(33)10-14-29(27)39-19-34-37-38-39/h4-6,9-19,26H,2-3,7-8H2,1H3,(H,35,42)(H,36,41)
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 0.100n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357188
PNG
(US10214512, Example 143-b)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCC[C@@H](C)C(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)cccc1F |r|
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 0.100n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))		BDBM384842
PNG
(N-[(1R)-1-(4-cyclopropyl-3- fluorophenyl)-2,2-dime...)
Show SMILES CN(C)c1nc(cc(=O)[nH]1)C(=O)N[C@@H](c1ccc(C2CC2)c(F)c1)C(C)(C)C |r|
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 0.100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q24Q7X9Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50092959
PNG
(4-{1-[4-(4-Methoxy-benzenesulfonyl)-phenyl]-vinyl}...)
Show SMILES CCOC(=O)N1CCC(CC1)N1CCC(CC1)C(=C)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C28H36N2O5S/c1-4-35-28(31)30-19-15-24(16-20-30)29-17-13-23(14-18-29)21(2)22-5-9-26(10-6-22)36(32,33)27-11-7-25(34-3)8-12-27/h5-12,23-24H,2,4,13-20H2,1,3H3
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 0.110n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor

Bioorg Med Chem Lett 17: 2260-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.058
BindingDB Entry DOI: 10.7270/Q2668H0S
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357058
PNG
(US10214512, Example 38)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCC[C@@H](c3cccc-2c3)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(nn2)C2CC2)c1 |r|
Show InChI InChI=1S/C36H33ClN6O4/c1-47-36(45)38-27-13-14-28-23-5-4-6-24(17-23)29(7-2-3-8-35(44)39-31(28)19-27)34-15-11-25(20-43(34)46)30-18-26(37)12-16-33(30)42-21-32(40-41-42)22-9-10-22/h4-6,11-22,29H,2-3,7-10H2,1H3,(H,38,45)(H,39,44)/t29-/m0/s1
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 0.110n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357166
PNG
(US10214512, Example 122 | US10214512, Example 125)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)cccc1C(F)(F)F |r|
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 0.110n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM384819
PNG
(N-[(1R)-1-(4-cyclopropylphenyl)-2,2- dimethylpropy...)
Show SMILES CN(C)c1nc(cc(=O)[nH]1)C(=O)N[C@@H](c1ccc(cc1)C1CC1)C(C)(C)C |r|
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 0.110n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q24Q7X9Z
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM384950
PNG
(N-{(1R)-2,2-dimethyl-1-[4- (trifluoromethyl)phenyl...)
Show SMILES CO[C@H]1CCN(C1)c1nc(cc(=O)[nH]1)C(=O)N[C@@H](c1ccc(cc1)C(F)(F)F)C(C)(C)C |r|
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 0.110n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q24Q7X9Z
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))		BDBM384822
PNG
(2-(dimethylamino)-N-{(1R)-2,2- dimethyl-1-[4-(pent...)
Show SMILES CN(C)c1nc(cc(=O)[nH]1)C(=O)N[C@@H](c1ccc(cc1)S(F)(F)F)C(C)(C)C |r|
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Bristol-Myers Squibb Company



Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q24Q7X9Z
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))		BDBM384789
PNG
(US10285989, Example 2)
Show SMILES CC(NC(=O)c1cc(=O)[nH]c(n1)S(C)(=O)=O)c1ccc(cc1)C(F)(F)F |w:1.0|
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 0.110n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q24Q7X9Z
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))		BDBM384860
PNG
(N-{(1R)-1-[4-(1,1- difluoroethyl)phenyl]-2,2- dime...)
Show SMILES CN(C)c1nc(cc(=O)[nH]1)C(=O)N[C@@H](c1ccc(cc1)C(C)(F)F)C(C)(C)C |r|
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 0.110n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q24Q7X9Z
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))		BDBM384821
PNG
(2-(dimethylamino)-N-{(1R)-1-[2- fluoro-4-(trifluor...)
Show SMILES CN(C)c1nc(cc(=O)[nH]1)C(=O)N[C@@H](c1ccc(cc1F)C(F)(F)F)C(C)(C)C |r|
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 0.110n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q24Q7X9Z
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357173
PNG
(US10214512, Example 129)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1cc(F)ccc1OC(F)F |r|
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 0.120n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))		BDBM384819
PNG
(N-[(1R)-1-(4-cyclopropylphenyl)-2,2- dimethylpropy...)
Show SMILES CN(C)c1nc(cc(=O)[nH]1)C(=O)N[C@@H](c1ccc(cc1)C1CC1)C(C)(C)C |r|
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 0.120n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q24Q7X9Z
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM384885
PNG
(2-(dimethylamino)-N-{(1R)-1-[3-fluoro- 4-(trifluor...)
Show SMILES CN(C)c1nc(cc(=O)[nH]1)C(=O)N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)C(C)(C)C |r|
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 0.120n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q24Q7X9Z
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM384988
PNG
(2-(dimethylamino)-N-{(1S)-1-[3- fluoro-4- (trifluo...)
Show SMILES CN(C)c1nc(cc(=O)[nH]1)C(=O)N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)C(C)(C)O |r|
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 0.120n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q24Q7X9Z
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM384887
PNG
(2-(dimethylamino)-N-[(1R)-2,2- dimethyl-1-{4- [(tr...)
Show SMILES CN(C)c1nc(cc(=O)[nH]1)C(=O)N[C@@H](c1ccc(SC(F)(F)F)cc1)C(C)(C)C |r|
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 0.120n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q24Q7X9Z
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM384860
PNG
(N-{(1R)-1-[4-(1,1- difluoroethyl)phenyl]-2,2- dime...)
Show SMILES CN(C)c1nc(cc(=O)[nH]1)C(=O)N[C@@H](c1ccc(cc1)C(C)(F)F)C(C)(C)C |r|
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 0.120n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q24Q7X9Z
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))		BDBM384887
PNG
(2-(dimethylamino)-N-[(1R)-2,2- dimethyl-1-{4- [(tr...)
Show SMILES CN(C)c1nc(cc(=O)[nH]1)C(=O)N[C@@H](c1ccc(SC(F)(F)F)cc1)C(C)(C)C |r|
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 0.120n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q24Q7X9Z
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357025
PNG
(2-(25-carboxy-4-oxo-3-aza-1(1,3),2(1,2)-dibenzenac...)
Show SMILES OC(=O)c1ccc2NC(=O)CCCC[C@@H](c3cccc(c3)-c2c1)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1S/C31H24ClFN6O4/c32-24-10-13-27(38-17-34-36-37-38)29(30(24)33)21-9-12-26(39(43)16-21)22-6-1-2-7-28(40)35-25-11-8-20(31(41)42)15-23(25)19-5-3-4-18(22)14-19/h3-5,8-17,22H,1-2,6-7H2,(H,35,40)(H,41,42)/t22-/m0/s1
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 0.130n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357206
PNG
(US10214512, Example 150-a)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCC[C@@H](C)C(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(OC(F)F)ccc(F)c1F |r|
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 0.130n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM384821
PNG
(2-(dimethylamino)-N-{(1R)-1-[2- fluoro-4-(trifluor...)
Show SMILES CN(C)c1nc(cc(=O)[nH]1)C(=O)N[C@@H](c1ccc(cc1F)C(F)(F)F)C(C)(C)C |r|
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 0.130n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q24Q7X9Z
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357057
PNG
(US10214512, Example 37)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCC[C@@H](c3cccc-2c3)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(Cl)nn2)c1 |r|
Show InChI InChI=1S/C33H28Cl2N6O4/c1-45-33(43)36-24-11-12-25-20-5-4-6-21(15-20)26(7-2-3-8-32(42)37-28(25)17-24)30-13-9-22(18-41(30)44)27-16-23(34)10-14-29(27)40-19-31(35)38-39-40/h4-6,9-19,26H,2-3,7-8H2,1H3,(H,36,43)(H,37,42)/t26-/m0/s1
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 0.130n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357153
PNG
((Z)-5-(3-Chloro-2,6-difluorophenyl)-2-(15-ethyl-24...)
Show SMILES CCc1[nH]c2nc1-c1ccc(NC(=O)OC)cc1NC(=O)CCCCC2c1ccc(c[n+]1[O-])-c1c(F)ccc(Cl)c1F
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 0.130n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357192
PNG
(US10214512, Example 145-a)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C3CC3)[C@H](CCC[C@@H](C)C(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)cccc1F |r|
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 0.140n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357196
PNG
(US10214512, Example 146-a)
Show SMILES CCc1[nH]c2nc1-c1ccc(NC(=O)OC)cc1NC(=O)[C@H](C)CCC[C@@H]2c1ccc(c[n+]1[O-])-c1c(F)cccc1OC(F)F |r|
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 0.140n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357110
PNG
(9-(5-(5-chloro-2-(1h-tetrazol-1-yl)phenyl)-1-oxido...)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCCC(c3cc-2[n+]([O-])cc3F)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C31H26ClFN8O5/c1-46-31(43)35-20-8-9-22-26(13-20)36-30(42)5-3-2-4-21(24-14-29(22)41(45)16-25(24)33)28-10-6-18(15-40(28)44)23-12-19(32)7-11-27(23)39-17-34-37-38-39/h6-17,21H,2-5H2,1H3,(H,35,43)(H,36,42)
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 0.140n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357143
PNG
((Z)-5-(5-Chloro-2-(difluoromethoxy)phenyl)-2-(24-(...)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)C(CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1OC(F)F
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 0.140n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))		BDBM384949
PNG
(N-{(1R)-2,2-dimethyl-1-[4- (trifluoromethyl)phenyl...)
Show SMILES CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(n1)N1CC[C@H](F)C1)c1ccc(cc1)C(F)(F)F |r|
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 0.140n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q24Q7X9Z
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357170
PNG
(US10214512, Example 126)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)cccc1OC(F)F |r|
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 0.140n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357172
PNG
(US10214512, Example 128)
Show SMILES Cc1[nH]c2nc1-c1ccc(N)cc1NC(=O)CCCC[C@@H]2c1ccc(c[n+]1[O-])-c1c(F)ccc(Cl)c1F |r|
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 0.140n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM384822
PNG
(2-(dimethylamino)-N-{(1R)-2,2- dimethyl-1-[4-(pent...)
Show SMILES CN(C)c1nc(cc(=O)[nH]1)C(=O)N[C@@H](c1ccc(cc1)S(F)(F)F)C(C)(C)C |r|
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 0.140n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q24Q7X9Z
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))		BDBM384885
PNG
(2-(dimethylamino)-N-{(1R)-1-[3-fluoro- 4-(trifluor...)
Show SMILES CN(C)c1nc(cc(=O)[nH]1)C(=O)N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)C(C)(C)C |r|
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 0.140n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q24Q7X9Z
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357231
PNG
(US10214512, Example 166-a)
Show SMILES C[C@@H]1CCC[C@@H](c2cccc(c2)-c2c(NC1=O)cnn2C(F)F)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cc(Cl)nn1 |r|
Show InChI InChI=1S/C30H25Cl2F2N7O2/c1-17-4-2-7-22(18-5-3-6-19(12-18)28-24(36-29(17)42)14-35-41(28)30(33)34)26-10-8-20(15-40(26)43)23-13-21(31)9-11-25(23)39-16-27(32)37-38-39/h3,5-6,8-17,22,30H,2,4,7H2,1H3,(H,36,42)/t17-,22+/m1/s1
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 0.140n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357171
PNG
(US10214512, Example 127)
Show SMILES CCc1[nH]c2nc1-c1ccc(NC(=O)OC)cc1NC(=O)CCCC[C@@H]2c1ccc(c[n+]1[O-])-c1c(F)cccc1OC(F)F |r|
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 0.150n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357174
PNG
(US10214512, Example 130)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCCCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(OC(F)F)ccc(F)c1F |r|
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 0.150n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))		BDBM384928
PNG
(N-[(1R)-2- methyl-1-{4- [(trifluoromethyl) sulfany...)
Show SMILES CC(C)[C@@H](NC(=O)c1cc(=O)[nH]c(n1)N1CCCC1)c1ccc(SC(F)(F)F)cc1 |r|
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 0.150n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q24Q7X9Z
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM384789
PNG
(US10285989, Example 2)
Show SMILES CC(NC(=O)c1cc(=O)[nH]c(n1)S(C)(=O)=O)c1ccc(cc1)C(F)(F)F |w:1.0|
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 0.150n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q24Q7X9Z
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM384908
PNG
((S)- or (R)-2-(dimethylamino)-N-{1-[2- fluoro-4-(p...)
Show SMILES CN(C)c1nc(cc(=O)[nH]1)C(=O)NC(c1ccc(cc1F)S(F)(F)(F)(F)F)C(C)(C)C
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 0.150n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

Bioorg Med Chem Lett 17: 4284-9 (2007)


BindingDB Entry DOI: 10.7270/Q24Q7X9Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))		BDBM50092961
PNG
(1-(isopropylsulfonyl)-4-(4-(1-(4-(4-methoxyphenyls...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=C)C1CCN(CC1)C1CCN(CC1)S(=O)(=O)C(C)C
Show InChI InChI=1S/C28H38N2O5S2/c1-21(2)37(33,34)30-19-15-25(16-20-30)29-17-13-24(14-18-29)22(3)23-5-9-27(10-6-23)36(31,32)28-11-7-26(35-4)8-12-28/h5-12,21,24-25H,3,13-20H2,1-2,4H3
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PubMed
 0.160n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor

Bioorg Med Chem Lett 17: 2260-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.058
BindingDB Entry DOI: 10.7270/Q2668H0S
More data for this
Ligand-Target Pair
Kallikrein-1


(Homo sapiens (Human))		BDBM357210
PNG
(US10214512, Example 151-a)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](C[C@H](C)CCC(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1c(F)ccc(Cl)c1F |r|
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 0.160n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357099
PNG
(5-(3-chloro-2,6-difluorophenyl)-2-((5R,9S)-15-fluo...)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@@H](c3cc-2ncc3F)c2ccc(c[n+]2[O-])-c2c(F)ccc(Cl)c2F)c1 |r|
Show InChI InChI=1S/C31H26ClF3N4O4/c1-16-4-3-5-19(27-11-6-17(15-39(27)42)28-23(33)10-9-22(32)29(28)35)21-13-25(36-14-24(21)34)20-8-7-18(37-31(41)43-2)12-26(20)38-30(16)40/h6-16,19H,3-5H2,1-2H3,(H,37,41)(H,38,40)/t16-,19+/m1/s1
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US Patent
 0.160n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM357202
PNG
(US10214512, Example 149-a)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCC[C@@H](C)C(=O)Nc2c1)c1ccc(c[n+]1[O-])-c1cc(F)ccc1OC(F)(F)F |r|
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
 0.170n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...

US Patent US10214512 (2019)


BindingDB Entry DOI: 10.7270/Q2668GGN
More data for this
Ligand-Target Pair
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