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Compile Data Set for Download or QSAR

Found 1498 hits with Last Name = 'anand' and Initial = 'r'   
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
Coagulation factor XI


(Homo sapiens (Human))
BDBM289804
PNG
(Methyl (4-(((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(CC1(CC1)OC)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
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0.600 -52.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289851
PNG
(2-(5-(((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2-dihy...)
Show SMILES OC(=O)C(=O)c1sc(cc1F)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
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0.700 -52.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289807
PNG
(US10093683, Example 118A | US10093683, Example 118...)
Show SMILES CO[C@@H](C)C[C@H](NC(=O)c1ccc(NC(=O)OC)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
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0.720 -52.2n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50108680
PNG
(CHEMBL3596517)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4sc(C)nc4C)nn3c(N)nc12 |r|
Show InChI InChI=1/C21H26N8OS/c1-12-10-28(20-13(2)23-14(3)31-20)9-8-27(12)11-17-24-19-15-6-5-7-16(30-4)18(15)25-21(22)29(19)26-17/h5-7,12H,8-11H2,1-4H3,(H2,22,25)/t12-/s2
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289844
PNG
(3-amino-N—((S)-1-(R)-6-chloro-2-oxo-1,2-dihyd...)
Show SMILES Nc1noc2cc(ccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
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2.30 -49.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289807
PNG
(US10093683, Example 118A | US10093683, Example 118...)
Show SMILES CO[C@@H](C)C[C@H](NC(=O)c1ccc(NC(=O)OC)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
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2.52 -49.1n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289795
PNG
(Methyl 2-amino-3-(5-fluoropyridin-2-yl)propanoate ...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(Cc1ccc(F)cn1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
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2.82 -48.8n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289853
PNG
(2-(1H-tetrazol-5-yl)ethyl (4-(((S)-1-((R)-6-chloro...)
Show SMILES Fc1ccc(C[C@H](NC(=O)c2ccc(NC(=O)OCCc3nnn[nH]3)cc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c32)cc1 |r|
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3.22 -48.5n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289805
PNG
(US10093683, Example 116A | US10093683, Example 116...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(C[C@@H]1CCCO1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
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4.21 -47.8n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50108684
PNG
(CHEMBL3596513)
Show SMILES COc1ccc(cc1)N1CCN(Cc2nc3c4cccc(OC)c4nc(N)n3n2)[C@H](C)C1 |r|
Show InChI InChI=1/C23H27N7O2/c1-15-13-29(16-7-9-17(31-2)10-8-16)12-11-28(15)14-20-25-22-18-5-4-6-19(32-3)21(18)26-23(24)30(22)27-20/h4-10,15H,11-14H2,1-3H3,(H2,24,26)/t15-/s2
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4.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50108679
PNG
(CHEMBL3596518)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4nsnc4Cl)nn3c(N)nc12 |r|
Show InChI InChI=1/C18H20ClN9OS/c1-10-8-27(17-15(19)24-30-25-17)7-6-26(10)9-13-21-16-11-4-3-5-12(29-2)14(11)22-18(20)28(16)23-13/h3-5,10H,6-9H2,1-2H3,(H2,20,22)/t10-/s2
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5.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50108674
PNG
(CHEMBL3596504)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4cccc(F)c4)nn3c(N)nc12 |r|
Show InChI InChI=1/C22H24FN7O/c1-14-12-29(16-6-3-5-15(23)11-16)10-9-28(14)13-19-25-21-17-7-4-8-18(31-2)20(17)26-22(24)30(21)27-19/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,24,26)/t14-/s2
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5.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50108676
PNG
(CHEMBL3596502)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4ccc(F)cc4)nn3c(N)nc12 |r|
Show InChI InChI=1/C22H24FN7O/c1-14-12-29(16-8-6-15(23)7-9-16)11-10-28(14)13-19-25-21-17-4-3-5-18(31-2)20(17)26-22(24)30(21)27-19/h3-9,14H,10-13H2,1-2H3,(H2,24,26)/t14-/s2
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5.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50108681
PNG
(CHEMBL3596516)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4cnc(C)s4)nn3c(N)nc12 |r|
Show InChI InChI=1/C20H24N8OS/c1-12-10-27(17-9-22-13(2)30-17)8-7-26(12)11-16-23-19-14-5-4-6-15(29-3)18(14)24-20(21)28(19)25-16/h4-6,9,12H,7-8,10-11H2,1-3H3,(H2,21,24)/t12-/s2
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6.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289805
PNG
(US10093683, Example 116A | US10093683, Example 116...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(C[C@@H]1CCCO1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
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US Patent
7.51 -46.4n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50108647
PNG
(CHEMBL3596512)
Show SMILES COc1cccc(c1)N1CCN(Cc2nc3c4cccc(OC)c4nc(N)n3n2)[C@H](C)C1 |r|
Show InChI InChI=1/C23H27N7O2/c1-15-13-29(16-6-4-7-17(12-16)31-2)11-10-28(15)14-20-25-22-18-8-5-9-19(32-3)21(18)26-23(24)30(22)27-20/h4-9,12,15H,10-11,13-14H2,1-3H3,(H2,24,26)/t15-/s2
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7.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50108675
PNG
(CHEMBL3596503)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4ccccc4F)nn3c(N)nc12 |r|
Show InChI InChI=1/C22H24FN7O/c1-14-12-29(17-8-4-3-7-16(17)23)11-10-28(14)13-19-25-21-15-6-5-9-18(31-2)20(15)26-22(24)30(21)27-19/h3-9,14H,10-13H2,1-2H3,(H2,24,26)/t14-/s2
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8.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50108648
PNG
(CHEMBL3596511)
Show SMILES COc1ccccc1N1CCN(Cc2nc3c4cccc(OC)c4nc(N)n3n2)[C@H](C)C1 |r|
Show InChI InChI=1/C23H27N7O2/c1-15-13-29(17-8-4-5-9-18(17)31-2)12-11-28(15)14-20-25-22-16-7-6-10-19(32-3)21(16)26-23(24)30(22)27-20/h4-10,15H,11-14H2,1-3H3,(H2,24,26)/t15-/s2
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8.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289849
PNG
(Methyl 3-amino-6-(((S)-1-((R)-6-chloro-2-oxo-1,2-d...)
Show SMILES COC(=O)Nc1n[nH]c2cc(ccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
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9 -45.9n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50108677
PNG
(CHEMBL3596590)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4cnn(c4)C(C)(C)C)nn3c(N)nc12 |r|
Show InChI InChI=1/C23H31N9O/c1-15-12-30(16-11-25-31(13-16)23(2,3)4)10-9-29(15)14-19-26-21-17-7-6-8-18(33-5)20(17)27-22(24)32(21)28-19/h6-8,11,13,15H,9-10,12,14H2,1-5H3,(H2,24,27)/t15-/s2
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9.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289787
PNG
(US10093683, Example 14b)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(C)cc21 |r|
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9.5 -45.8n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM26567
PNG
((3R,4R)-3-N-hydroxy-4-N-(4-{[2-(propan-2-yl)-1-ben...)
Show SMILES CC(C)c1oc2ccccc2c1Cc1ccc(cc1)C(=O)N[C@@H]1CCOC[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C25H28N2O5/c1-15(2)23-19(18-5-3-4-6-22(18)32-23)13-16-7-9-17(10-8-16)24(28)26-21-11-12-31-14-20(21)25(29)27-30/h3-10,15,20-21,30H,11-14H2,1-2H3,(H,26,28)(H,27,29)/t20-,21+/m0/s1
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Article
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10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1958-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.120
BindingDB Entry DOI: 10.7270/Q25B00SX
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50108672
PNG
(CHEMBL3596506)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4ccccc4)nn3c(N)nc12 |r|
Show InChI InChI=1/C22H25N7O/c1-15-13-28(16-7-4-3-5-8-16)12-11-27(15)14-19-24-21-17-9-6-10-18(30-2)20(17)25-22(23)29(21)26-19/h3-10,15H,11-14H2,1-2H3,(H2,23,25)/t15-/s2
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UniChem
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10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289811
PNG
(Methyl (4-(((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CC(C)(C)OC)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
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10.2 -45.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289801
PNG
(Methyl (4-(((S)-1-((R)-6-chloro-2-oxo-1,2-dihydros...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CC(C)(C)O)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
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12 -45.2n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50108673
PNG
(CHEMBL3596505)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4ccc(F)cn4)nn3c(N)nc12 |r|
Show InChI InChI=1/C21H23FN8O/c1-13-11-29(18-7-6-14(22)10-24-18)9-8-28(13)12-17-25-20-15-4-3-5-16(31-2)19(15)26-21(23)30(20)27-17/h3-7,10,13H,8-9,11-12H2,1-2H3,(H2,23,26)/t13-/s2
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13n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289803
PNG
(N—((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2-dih...)
Show SMILES Fc1c(Cl)ccc2NC(=O)O[C@]3(CCCN(C3)C(=O)C(Cc3cncnc3)NC(=O)c3ccc4[nH]c(=O)ccc4c3)c12 |r|
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15.6 -44.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289848
PNG
(Methyl 3-amino-6-(((S)-1-((R)-6-chloro-2-oxo-1,2-d...)
Show SMILES COC(=O)n1nc(N)c2ccc(cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
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18.1 -44.2n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50108678
PNG
(CHEMBL3596589)
Show SMILES CCn1cc(cn1)N1CCN(Cc2nc3c4cccc(OC)c4nc(N)n3n2)[C@H](C)C1 |r|
Show InChI InChI=1/C21H27N9O/c1-4-29-12-15(10-23-29)28-9-8-27(14(2)11-28)13-18-24-20-16-6-5-7-17(31-3)19(16)25-21(22)30(20)26-18/h5-7,10,12,14H,4,8-9,11,13H2,1-3H3,(H2,22,25)/t14-/s2
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20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50108682
PNG
(CHEMBL3596515)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4ncc(C)s4)nn3c(N)nc12 |r|
Show InChI InChI=1/C20H24N8OS/c1-12-10-27(20-22-9-13(2)30-20)8-7-26(12)11-16-23-18-14-5-4-6-15(29-3)17(14)24-19(21)28(18)25-16/h4-6,9,12H,7-8,10-11H2,1-3H3,(H2,21,24)/t12-/s2
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23n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50108683
PNG
(CHEMBL3596514)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4cnn(C)c4)nn3c(N)nc12 |r|
Show InChI InChI=1/C20H25N9O/c1-13-10-28(14-9-22-26(2)11-14)8-7-27(13)12-17-23-19-15-5-4-6-16(30-3)18(15)24-20(21)29(19)25-17/h4-6,9,11,13H,7-8,10,12H2,1-3H3,(H2,21,24)/t13-/s2
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25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50108649
PNG
(CHEMBL3596510)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4ncccn4)nn3c(N)nc12 |r|
Show InChI InChI=1/C20H23N9O/c1-13-11-28(20-22-7-4-8-23-20)10-9-27(13)12-16-24-18-14-5-3-6-15(30-2)17(14)25-19(21)29(18)26-16/h3-8,13H,9-12H2,1-2H3,(H2,21,25)/t13-/s2
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27n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289796
PNG
(Methyl(4-(((2S)-1-(6-chloro-2-oxo-1,2-dihydrospiro...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1cc(no1)C1CC1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
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28.1 -43.1n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289794
PNG
(US10093683, Example 21b)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CC1CC1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
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31.2 -42.8n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289797
PNG
(Methyl (4-(((S)-1-((R)-6-chloro-2-oxo-1,2-dihydros...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CC(=O)N1CC(F)(F)C1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
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33.3 -42.7n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289816
PNG
(US10093683, Example 122a | US10093683, Example 122...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c[nH]c(n1)C(Cc1ccccc1)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc21
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33.6 -42.7n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50108671
PNG
(CHEMBL3596507)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4ccccn4)nn3c(N)nc12 |r|
Show InChI InChI=1/C21H24N8O/c1-14-12-28(18-8-3-4-9-23-18)11-10-27(14)13-17-24-20-15-6-5-7-16(30-2)19(15)25-21(22)29(20)26-17/h3-9,14H,10-13H2,1-2H3,(H2,22,25)/t14-/s2
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38n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50108651
PNG
(CHEMBL3596508)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4cccnc4)nn3c(N)nc12 |r|
Show InChI InChI=1/C21H24N8O/c1-14-12-28(15-5-4-8-23-11-15)10-9-27(14)13-18-24-20-16-6-3-7-17(30-2)19(16)25-21(22)29(20)26-18/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,22,25)/t14-/s2
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40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM26565
PNG
((3S,4S)-3-N-hydroxy-4-N-{4-[(2-methyl-1-benzofuran...)
Show SMILES Cc1oc2ccccc2c1Cc1ccc(cc1)C(=O)N[C@@H]1CNC[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C22H23N3O4/c1-13-17(16-4-2-3-5-20(16)29-13)10-14-6-8-15(9-7-14)21(26)24-19-12-23-11-18(19)22(27)25-28/h2-9,18-19,23,28H,10-12H2,1H3,(H,24,26)(H,25,27)/t18-,19+/m0/s1
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43n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1958-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.120
BindingDB Entry DOI: 10.7270/Q25B00SX
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289799
PNG
(Methyl (4-(((S)-1-((R)-6-chloro-2-oxo-1,2-dihydros...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCNC(=O)C1CCC1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
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50.7 -41.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289800
PNG
(Methyl (4-(((2S)-1-((R)-6-chloro-2-oxo-1,2-dihydro...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CC(C)O)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
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52 -41.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289798
PNG
(Methyl (4-(((S)-1-((R)-6-chloro-2-oxo-1,2-dihydros...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(CCF)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
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52 -41.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM26564
PNG
((3R,4R)-3-N-hydroxy-4-N-{4-[(2-methyl-1-benzofuran...)
Show SMILES Cc1oc2ccccc2c1Cc1ccc(cc1)C(=O)N[C@@H]1CCOC[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C23H24N2O5/c1-14-18(17-4-2-3-5-21(17)30-14)12-15-6-8-16(9-7-15)22(26)24-20-10-11-29-13-19(20)23(27)25-28/h2-9,19-20,28H,10-13H2,1H3,(H,24,26)(H,25,27)/t19-,20+/m0/s1
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53n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1958-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.120
BindingDB Entry DOI: 10.7270/Q25B00SX
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289843
PNG
(Methyl (5-(((2S)-1-(6-chloro-2-oxo-1,2-dihydrospir...)
Show SMILES COC(=O)Nc1ccc(s1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
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63.4 -41.1n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM26562
PNG
((3R,4R)-3-N-hydroxy-4-N-{4-[(2-methyl-1H-indol-3-y...)
Show SMILES Cc1[nH]c2ccccc2c1Cc1ccc(cc1)C(=O)N[C@@H]1CCOC[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C23H25N3O4/c1-14-18(17-4-2-3-5-20(17)24-14)12-15-6-8-16(9-7-15)22(27)25-21-10-11-30-13-19(21)23(28)26-29/h2-9,19,21,24,29H,10-13H2,1H3,(H,25,27)(H,26,28)/t19-,21+/m0/s1
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65n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1958-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.120
BindingDB Entry DOI: 10.7270/Q25B00SX
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM26561
PNG
((3S,4S)-3-N-hydroxy-4-N-{4-[(2-methyl-1H-indol-3-y...)
Show SMILES Cc1[nH]c2ccccc2c1Cc1ccc(cc1)C(=O)N[C@@H]1CN(CC#C)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C25H26N4O3/c1-3-12-29-14-21(25(31)28-32)23(15-29)27-24(30)18-10-8-17(9-11-18)13-20-16(2)26-22-7-5-4-6-19(20)22/h1,4-11,21,23,26,32H,12-15H2,2H3,(H,27,30)(H,28,31)/t21-,23+/m0/s1
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70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1958-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.120
BindingDB Entry DOI: 10.7270/Q25B00SX
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289840
PNG
(2-(Piperazin-1-yl)ethyl (4-(((2S)-1-(6-chloro-2-ox...)
Show SMILES Clc1ccc2NC(=O)OC3(CCN(C3)C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(NC(=O)OCCN4CCNCC4)cc3)c2c1 |r|
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US Patent
76.7 -40.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM26566
PNG
((3S,4S)-3-N-hydroxy-4-N-(4-{[2-(propan-2-yl)-1-ben...)
Show SMILES CC(C)c1oc2ccccc2c1Cc1ccc(cc1)C(=O)N[C@@H]1CNC[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C24H27N3O4/c1-14(2)22-18(17-5-3-4-6-21(17)31-22)11-15-7-9-16(10-8-15)23(28)26-20-13-25-12-19(20)24(29)27-30/h3-10,14,19-20,25,30H,11-13H2,1-2H3,(H,26,28)(H,27,29)/t19-,20+/m0/s1
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Article
PubMed
85n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1958-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.120
BindingDB Entry DOI: 10.7270/Q25B00SX
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM289826
PNG
(US10093683, Example 130 | US10093683, Example 130A...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1ncc([nH]1)C(Cc1ccccc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
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US Patent
91.9 -40.2n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent




US Patent US10093683 (2018)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50108650
PNG
(CHEMBL3596509)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4ccncc4)nn3c(N)nc12 |r|
Show InChI InChI=1/C21H24N8O/c1-14-12-28(15-6-8-23-9-7-15)11-10-27(14)13-18-24-20-16-4-3-5-17(30-2)19(16)25-21(22)29(20)26-18/h3-9,14H,10-13H2,1-2H3,(H2,22,25)/t14-/s2
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PubMed
93n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
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