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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 6906   
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
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM158419
PNG
(US9029393, 97)
Show SMILES Cn1nc(-c2cnc3ccc(F)cn23)c2ccc(cc12)C(=O)N1CCCCCCC1
Show InChI InChI=1S/C23H24FN5O/c1-27-19-13-16(23(30)28-11-5-3-2-4-6-12-28)7-9-18(19)22(26-27)20-14-25-21-10-8-17(24)15-29(20)21/h7-10,13-15H,2-6,11-12H2,1H3
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3n/an/an/an/an/an/an/an/a



Kaldi Pharma, SAS

US Patent


Assay Description
Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This ass...


US Patent US9029393 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KQH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50011298
PNG
(CHEMBL3260730 | US9029393, 101)
Show SMILES COC[C@H]1CCCN1C(=O)c1ccc2c(nn(C)c2c1)-c1cnc2ccc(cn12)C#N |r|
Show InChI InChI=1S/C23H22N6O2/c1-27-19-10-16(23(30)28-9-3-4-17(28)14-31-2)6-7-18(19)22(26-27)20-12-25-21-8-5-15(11-24)13-29(20)21/h5-8,10,12-13,17H,3-4,9,14H2,1-2H3/t17-/m1/s1
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3n/an/an/an/an/an/an/an/a



Kaldi Pharma, SAS

US Patent


Assay Description
Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This ass...


US Patent US9029393 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KQH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50011299
PNG
(CHEMBL3260731 | US9029393, 113)
Show SMILES Fc1ccc2ncc(-c3noc4cc(ccc34)C(=O)N3CCCCCC3)n2c1
Show InChI InChI=1S/C21H19FN4O2/c22-15-6-8-19-23-12-17(26(19)13-15)20-16-7-5-14(11-18(16)28-24-20)21(27)25-9-3-1-2-4-10-25/h5-8,11-13H,1-4,9-10H2
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4n/an/an/an/an/an/an/an/a



Kaldi Pharma, SAS

US Patent


Assay Description
Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This ass...


US Patent US9029393 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KQH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM158417
PNG
(US9029393, 79)
Show SMILES Cn1nc(-c2cnc3ccc(F)cn23)c2ccc(cc12)C(=O)N1CCCCCC1
Show InChI InChI=1S/C22H22FN5O/c1-26-18-12-15(22(29)27-10-4-2-3-5-11-27)6-8-17(18)21(25-26)19-13-24-20-9-7-16(23)14-28(19)20/h6-9,12-14H,2-5,10-11H2,1H3
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4n/an/an/an/an/an/an/an/a



Kaldi Pharma, SAS

US Patent


Assay Description
Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This ass...


US Patent US9029393 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KQH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50011297
PNG
(CHEMBL3260729 | US9029393, 14)
Show SMILES Fc1ccc2ncc(C(=O)c3ccc(cc3)C(=O)N3CCCCCC3)n2c1
Show InChI InChI=1S/C21H20FN3O2/c22-17-9-10-19-23-13-18(25(19)14-17)20(26)15-5-7-16(8-6-15)21(27)24-11-3-1-2-4-12-24/h5-10,13-14H,1-4,11-12H2
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12n/an/an/an/an/an/an/an/a



Kaldi Pharma, SAS

US Patent


Assay Description
Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This ass...


US Patent US9029393 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KQH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM158412
PNG
(US9029393, 24)
Show SMILES CCN(C1CCCCC1)C(=O)c1ccc(cc1Cl)C(=O)c1cnc2ccc(F)cn12
Show InChI InChI=1S/C23H23ClFN3O2/c1-2-27(17-6-4-3-5-7-17)23(30)18-10-8-15(12-19(18)24)22(29)20-13-26-21-11-9-16(25)14-28(20)21/h8-14,17H,2-7H2,1H3
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34n/an/an/an/an/an/an/an/a



Kaldi Pharma, SAS

US Patent


Assay Description
Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This ass...


US Patent US9029393 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KQH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM158420
PNG
(US9029393, 107)
Show SMILES Fc1ccc2ncc(-c3nn(Cc4ccccc4)c4cc(ccc34)C(=O)N3CCCCCC3)n2c1
Show InChI InChI=1S/C28H26FN5O/c29-22-11-13-26-30-17-25(33(26)19-22)27-23-12-10-21(28(35)32-14-6-1-2-7-15-32)16-24(23)34(31-27)18-20-8-4-3-5-9-20/h3-5,8-13,16-17,19H,1-2,6-7,14-15,18H2
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34n/an/an/an/an/an/an/an/a



Kaldi Pharma, SAS

US Patent


Assay Description
Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This ass...


US Patent US9029393 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KQH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM158424
PNG
(US9029393, 132)
Show SMILES Fc1ccc2ncc(-n3nnc4cc(ccc34)C(=O)N3CCCCCC3)n2c1
Show InChI InChI=1S/C20H19FN6O/c21-15-6-8-18-22-12-19(26(18)13-15)27-17-7-5-14(11-16(17)23-24-27)20(28)25-9-3-1-2-4-10-25/h5-8,11-13H,1-4,9-10H2
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72n/an/an/an/an/an/an/an/a



Kaldi Pharma, SAS

US Patent


Assay Description
Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This ass...


US Patent US9029393 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KQH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM158426
PNG
(US9029393, 136)
Show SMILES Nc1nc(-c2cnc3ccc(F)cn23)c2ccc(cc2n1)C(=O)N1CCCCCC1
Show InChI InChI=1S/C22H21FN6O/c23-15-6-8-19-25-12-18(29(19)13-15)20-16-7-5-14(11-17(16)26-22(24)27-20)21(30)28-9-3-1-2-4-10-28/h5-8,11-13H,1-4,9-10H2,(H2,24,26,27)
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84n/an/an/an/an/an/an/an/a



Kaldi Pharma, SAS

US Patent


Assay Description
Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This ass...


US Patent US9029393 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KQH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM158413
PNG
(US9029393, 30)
Show SMILES Nc1cc(ccc1C(=O)c1cnc2ccc(F)cn12)C(=O)N1CCCCCC1
Show InChI InChI=1S/C21H21FN4O2/c22-15-6-8-19-24-12-18(26(19)13-15)20(27)16-7-5-14(11-17(16)23)21(28)25-9-3-1-2-4-10-25/h5-8,11-13H,1-4,9-10,23H2
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103n/an/an/an/an/an/an/an/a



Kaldi Pharma, SAS

US Patent


Assay Description
Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This ass...


US Patent US9029393 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KQH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM158410
PNG
(US9029393, 10)
Show SMILES CCN(C1CCCCC1)C(=O)c1ccc(cc1)C(=O)c1cnc2ccc(Br)cn12
Show InChI InChI=1S/C23H24BrN3O2/c1-2-26(19-6-4-3-5-7-19)23(29)17-10-8-16(9-11-17)22(28)20-14-25-21-13-12-18(24)15-27(20)21/h8-15,19H,2-7H2,1H3
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108n/an/an/an/an/an/an/an/a



Kaldi Pharma, SAS

US Patent


Assay Description
Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This ass...


US Patent US9029393 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KQH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM158414
PNG
(US9029393, 48)
Show SMILES O=C(N(C1CCCCC1)C1CCCCC1)c1ccc(cc1)C(=O)c1cnc2ccccn12
Show InChI InChI=1S/C27H31N3O2/c31-26(24-19-28-25-13-7-8-18-29(24)25)20-14-16-21(17-15-20)27(32)30(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h7-8,13-19,22-23H,1-6,9-12H2
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138n/an/an/an/an/an/an/an/a



Kaldi Pharma, SAS

US Patent


Assay Description
Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This ass...


US Patent US9029393 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KQH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM158422
PNG
(US9029393, 125)
Show SMILES O=C(N1CCOCC1)c1ccc2c(noc2c1)-c1cnc2ccc(cn12)[N+]#[C-]
Show InChI InChI=1S/C20H15N5O3/c1-21-14-3-5-18-22-11-16(25(18)12-14)19-15-4-2-13(10-17(15)28-23-19)20(26)24-6-8-27-9-7-24/h2-5,10-12H,6-9H2
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147n/an/an/an/an/an/an/an/a



Kaldi Pharma, SAS

US Patent


Assay Description
Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This ass...


US Patent US9029393 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KQH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM158416
PNG
(US9029393, 71)
Show SMILES O=C(N1CCCc2ccccc12)c1ccc(cc1)C(=O)c1cnc2ccccn12
Show InChI InChI=1S/C24H19N3O2/c28-23(21-16-25-22-9-3-4-14-26(21)22)18-10-12-19(13-11-18)24(29)27-15-5-7-17-6-1-2-8-20(17)27/h1-4,6,8-14,16H,5,7,15H2
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171n/an/an/an/an/an/an/an/a



Kaldi Pharma, SAS

US Patent


Assay Description
Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This ass...


US Patent US9029393 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KQH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM158409
PNG
(US9029393, 7)
Show SMILES CCN(C1CCCCC1)C(=O)c1ccc(cc1)C(=O)c1cnc2ccc(cn12)[N+]#[C-]
Show InChI InChI=1S/C24H24N4O2/c1-3-27(20-7-5-4-6-8-20)24(30)18-11-9-17(10-12-18)23(29)21-15-26-22-14-13-19(25-2)16-28(21)22/h9-16,20H,3-8H2,1H3
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171n/an/an/an/an/an/an/an/a



Kaldi Pharma, SAS

US Patent


Assay Description
Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This ass...


US Patent US9029393 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KQH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM158418
PNG
(US9029393, 85)
Show SMILES Cn1nc(-c2cnc3ccc(cn23)C(F)(F)F)c2ccc(cc12)C(=O)N1CCCCCC1
Show InChI InChI=1S/C23H22F3N5O/c1-29-18-12-15(22(32)30-10-4-2-3-5-11-30)6-8-17(18)21(28-29)19-13-27-20-9-7-16(14-31(19)20)23(24,25)26/h6-9,12-14H,2-5,10-11H2,1H3
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177n/an/an/an/an/an/an/an/a



Kaldi Pharma, SAS

US Patent


Assay Description
Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This ass...


US Patent US9029393 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KQH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM158415
PNG
(US9029393, 56)
Show SMILES CCN(C(=O)c1ccc(cc1)C(=O)c1cnc2ccccn12)c1ccccc1
Show InChI InChI=1S/C23H19N3O2/c1-2-25(19-8-4-3-5-9-19)23(28)18-13-11-17(12-14-18)22(27)20-16-24-21-10-6-7-15-26(20)21/h3-16H,2H2,1H3
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188n/an/an/an/an/an/an/an/a



Kaldi Pharma, SAS

US Patent


Assay Description
Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This ass...


US Patent US9029393 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KQH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM158423
PNG
(US9029393, 129)
Show SMILES CCN(C1CCCCC1)C(=O)c1ccc2nc(oc2c1)-c1cnc2ccccn12
Show InChI InChI=1S/C23H24N4O2/c1-2-26(17-8-4-3-5-9-17)23(28)16-11-12-18-20(14-16)29-22(25-18)19-15-24-21-10-6-7-13-27(19)21/h6-7,10-15,17H,2-5,8-9H2,1H3
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256n/an/an/an/an/an/an/an/a



Kaldi Pharma, SAS

US Patent


Assay Description
Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This ass...


US Patent US9029393 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KQH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM158411
PNG
(US9029393, 23)
Show SMILES CCN(C1CCCCC1)C(=O)c1ccc(nc1)C(=O)c1cnc2ccccn12
Show InChI InChI=1S/C22H24N4O2/c1-2-25(17-8-4-3-5-9-17)22(28)16-11-12-18(23-14-16)21(27)19-15-24-20-10-6-7-13-26(19)20/h6-7,10-15,17H,2-5,8-9H2,1H3
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264n/an/an/an/an/an/an/an/a



Kaldi Pharma, SAS

US Patent


Assay Description
Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This ass...


US Patent US9029393 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KQH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM158421
PNG
(US9029393, 111)
Show SMILES CN1CCN(CC1)C(=O)n1nc(-c2cnc3ccc(F)cn23)c2ccc(cc12)C(=O)N1CCCCCC1
Show InChI InChI=1S/C27H30FN7O2/c1-31-12-14-33(15-13-31)27(37)35-22-16-19(26(36)32-10-4-2-3-5-11-32)6-8-21(22)25(30-35)23-17-29-24-9-7-20(28)18-34(23)24/h6-9,16-18H,2-5,10-15H2,1H3
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291n/an/an/an/an/an/an/an/a



Kaldi Pharma, SAS

US Patent


Assay Description
Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This ass...


US Patent US9029393 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KQH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM158425
PNG
(US9029393, 134)
Show SMILES Fc1ccc2ncc(-c3c[nH]c4cc(ccc34)C(=O)N3CCCCCC3)n2c1
Show InChI InChI=1S/C22H21FN4O/c23-16-6-8-21-25-13-20(27(21)14-16)18-12-24-19-11-15(5-7-17(18)19)22(28)26-9-3-1-2-4-10-26/h5-8,11-14,24H,1-4,9-10H2
PDB
MMDB

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US Patent
348n/an/an/an/an/an/an/an/a



Kaldi Pharma, SAS

US Patent


Assay Description
Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This ass...


US Patent US9029393 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KQH
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM158427
PNG
(US9029393, 139)
Show SMILES CCN(C1CCCCC1)C(=O)c1ccc(cc1)C(=O)c1cnc2ccc(Cl)nn12
Show InChI InChI=1S/C22H23ClN4O2/c1-2-26(17-6-4-3-5-7-17)22(29)16-10-8-15(9-11-16)21(28)18-14-24-20-13-12-19(23)25-27(18)20/h8-14,17H,2-7H2,1H3
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
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PC sid
UniChem
US Patent
459n/an/an/an/an/an/an/an/a



Kaldi Pharma, SAS

US Patent


Assay Description
Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This ass...


US Patent US9029393 (2015)


BindingDB Entry DOI: 10.7270/Q2D50KQH
More data for this
Ligand-Target Pair