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Compile Data Set for Download or QSAR

Found 23 hits with Last Name = 'grueneberg' and Initial = 's'   
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
Carboxypeptidase B


(Homo sapiens (Human))
BDBM120796
PNG
(US8710232, 33)
Show SMILES CC1(C)CCC(CC1)n1cnc(c1)C(Cc1ccc(N)nc1)C(O)=O
Show InChI InChI=1S/C19H26N4O2/c1-19(2)7-5-14(6-8-19)23-11-16(22-12-23)15(18(24)25)9-13-3-4-17(20)21-10-13/h3-4,10-12,14-15H,5-9H2,1-2H3,(H2,20,21)(H,24,25)
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n/an/a 3n/an/an/an/a7.425



Sanofi-Aventis Deutschland GmbH

US Patent


Assay Description
The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This ...


US Patent US8710232 (2014)


BindingDB Entry DOI: 10.7270/Q2KW5DQ4
More data for this
Ligand-Target Pair
Carboxypeptidase B


(Homo sapiens (Human))
BDBM120790
PNG
(US8710232, 17)
Show SMILES Nc1ccc(CC(C(O)=O)c2cn(CC3CCCN(C3)C(=O)C(c3ccccc3)c3ccccc3)cn2)cn1
Show InChI InChI=1S/C31H33N5O3/c32-28-14-13-22(17-33-28)16-26(31(38)39)27-20-35(21-34-27)18-23-8-7-15-36(19-23)30(37)29(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-6,9-14,17,20-21,23,26,29H,7-8,15-16,18-19H2,(H2,32,33)(H,38,39)
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n/an/a 11n/an/an/an/a7.425



Sanofi-Aventis Deutschland GmbH

US Patent


Assay Description
The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This ...


US Patent US8710232 (2014)


BindingDB Entry DOI: 10.7270/Q2KW5DQ4
More data for this
Ligand-Target Pair
Carboxypeptidase B


(Homo sapiens (Human))
BDBM120788
PNG
(US8710232, 15)
Show SMILES Nc1ccc(CC(C(O)=O)c2cn(CC3CCCCN3C(=O)c3ccccc3)cn2)cn1
Show InChI InChI=1S/C24H27N5O3/c25-22-10-9-17(13-26-22)12-20(24(31)32)21-15-28(16-27-21)14-19-8-4-5-11-29(19)23(30)18-6-2-1-3-7-18/h1-3,6-7,9-10,13,15-16,19-20H,4-5,8,11-12,14H2,(H2,25,26)(H,31,32)
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n/an/a 12n/an/an/an/a7.425



Sanofi-Aventis Deutschland GmbH

US Patent


Assay Description
The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This ...


US Patent US8710232 (2014)


BindingDB Entry DOI: 10.7270/Q2KW5DQ4
More data for this
Ligand-Target Pair
Carboxypeptidase B


(Homo sapiens (Human))
BDBM120787
PNG
(US8710232, 13)
Show SMILES Nc1ccc(CC(C(O)=O)c2cn(CCC3CCN(CC3)C(=O)C(c3ccccc3)c3ccccc3)cn2)cn1
Show InChI InChI=1S/C32H35N5O3/c33-29-12-11-24(20-34-29)19-27(32(39)40)28-21-36(22-35-28)16-13-23-14-17-37(18-15-23)31(38)30(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-12,20-23,27,30H,13-19H2,(H2,33,34)(H,39,40)
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n/an/a 12n/an/an/an/a7.425



Sanofi-Aventis Deutschland GmbH

US Patent


Assay Description
The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This ...


US Patent US8710232 (2014)


BindingDB Entry DOI: 10.7270/Q2KW5DQ4
More data for this
Ligand-Target Pair
Carboxypeptidase B


(Homo sapiens (Human))
BDBM120786
PNG
(US8710232, 12)
Show SMILES Nc1ccc(CC(C(O)=O)c2cn(cn2)-c2ccc(NC(=O)Nc3ccccc3)cc2)cn1
Show InChI InChI=1S/C24H22N6O3/c25-22-11-6-16(13-26-22)12-20(23(31)32)21-14-30(15-27-21)19-9-7-18(8-10-19)29-24(33)28-17-4-2-1-3-5-17/h1-11,13-15,20H,12H2,(H2,25,26)(H,31,32)(H2,28,29,33)
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n/an/a 15n/an/an/an/a7.425



Sanofi-Aventis Deutschland GmbH

US Patent


Assay Description
The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This ...


US Patent US8710232 (2014)


BindingDB Entry DOI: 10.7270/Q2KW5DQ4
More data for this
Ligand-Target Pair
Carboxypeptidase B


(Homo sapiens (Human))
BDBM120782
PNG
(US8710232, 7)
Show SMILES Nc1ccc(CC(C(O)=O)c2cn(cn2)C2CCCC2)cn1
Show InChI InChI=1S/C16H20N4O2/c17-15-6-5-11(8-18-15)7-13(16(21)22)14-9-20(10-19-14)12-3-1-2-4-12/h5-6,8-10,12-13H,1-4,7H2,(H2,17,18)(H,21,22)
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n/an/a 16n/an/an/an/a7.425



Sanofi-Aventis Deutschland GmbH

US Patent


Assay Description
The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This ...


US Patent US8710232 (2014)


BindingDB Entry DOI: 10.7270/Q2KW5DQ4
More data for this
Ligand-Target Pair
Carboxypeptidase B


(Homo sapiens (Human))
BDBM120791
PNG
(US8710232, 18)
Show SMILES Nc1ccc(CC(C(O)=O)c2cn(CCC3CCN(CC3)C(=O)CCc3ccccc3)cn2)cn1
Show InChI InChI=1S/C27H33N5O3/c28-25-8-6-22(17-29-25)16-23(27(34)35)24-18-31(19-30-24)13-10-21-11-14-32(15-12-21)26(33)9-7-20-4-2-1-3-5-20/h1-6,8,17-19,21,23H,7,9-16H2,(H2,28,29)(H,34,35)
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n/an/a 21n/an/an/an/a7.425



Sanofi-Aventis Deutschland GmbH

US Patent


Assay Description
The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This ...


US Patent US8710232 (2014)


BindingDB Entry DOI: 10.7270/Q2KW5DQ4
More data for this
Ligand-Target Pair
Carboxypeptidase B


(Homo sapiens (Human))
BDBM120785
PNG
(US8710232, 10)
Show SMILES Nc1ccc(CC(C(O)=O)c2cn(CC(=O)NC(c3ccccc3)c3ccccc3)cn2)cn1
Show InChI InChI=1S/C26H25N5O3/c27-23-12-11-18(14-28-23)13-21(26(33)34)22-15-31(17-29-22)16-24(32)30-25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,14-15,17,21,25H,13,16H2,(H2,27,28)(H,30,32)(H,33,34)
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n/an/a 23n/an/an/an/a7.425



Sanofi-Aventis Deutschland GmbH

US Patent


Assay Description
The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This ...


US Patent US8710232 (2014)


BindingDB Entry DOI: 10.7270/Q2KW5DQ4
More data for this
Ligand-Target Pair
Carboxypeptidase B


(Homo sapiens (Human))
BDBM120781
PNG
(US8710232, 1)
Show SMILES Nc1ccc(CC(C(O)=O)c2cn(cn2)C2CCCCC2)cn1
Show InChI InChI=1S/C17H22N4O2/c18-16-7-6-12(9-19-16)8-14(17(22)23)15-10-21(11-20-15)13-4-2-1-3-5-13/h6-7,9-11,13-14H,1-5,8H2,(H2,18,19)(H,22,23)
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n/an/a 30n/an/an/an/a7.425



Sanofi-Aventis Deutschland GmbH

US Patent


Assay Description
The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This ...


US Patent US8710232 (2014)


BindingDB Entry DOI: 10.7270/Q2KW5DQ4
More data for this
Ligand-Target Pair
Carboxypeptidase B


(Homo sapiens (Human))
BDBM120789
PNG
(US8710232, 16)
Show SMILES Nc1ccc(CC(C(O)=O)c2cn(CCC3CCCN(C3)C(=O)CCc3ccccc3)cn2)cn1
Show InChI InChI=1S/C27H33N5O3/c28-25-10-8-22(16-29-25)15-23(27(34)35)24-18-31(19-30-24)14-12-21-7-4-13-32(17-21)26(33)11-9-20-5-2-1-3-6-20/h1-3,5-6,8,10,16,18-19,21,23H,4,7,9,11-15,17H2,(H2,28,29)(H,34,35)
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n/an/a 38n/an/an/an/a7.425



Sanofi-Aventis Deutschland GmbH

US Patent


Assay Description
The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This ...


US Patent US8710232 (2014)


BindingDB Entry DOI: 10.7270/Q2KW5DQ4
More data for this
Ligand-Target Pair
Carboxypeptidase B


(Homo sapiens (Human))
BDBM120797
PNG
(US8710232, 37)
Show SMILES CCCNC(=O)Nc1ccc(cc1)-n1cnc(c1)C(Cc1ccc(N)nc1)C(O)=O
Show InChI InChI=1S/C21H24N6O3/c1-2-9-23-21(30)26-15-4-6-16(7-5-15)27-12-18(25-13-27)17(20(28)29)10-14-3-8-19(22)24-11-14/h3-8,11-13,17H,2,9-10H2,1H3,(H2,22,24)(H,28,29)(H2,23,26,30)
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n/an/a 49n/an/an/an/a7.425



Sanofi-Aventis Deutschland GmbH

US Patent


Assay Description
The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This ...


US Patent US8710232 (2014)


BindingDB Entry DOI: 10.7270/Q2KW5DQ4
More data for this
Ligand-Target Pair
Carboxypeptidase B


(Homo sapiens (Human))
BDBM120784
PNG
(US8710232, 9)
Show SMILES Nc1ccc(CC(C(O)=O)c2cn(cn2)C2CCN(C2=O)c2ccccc2)cn1
Show InChI InChI=1S/C21H21N5O3/c22-19-7-6-14(11-23-19)10-16(21(28)29)17-12-25(13-24-17)18-8-9-26(20(18)27)15-4-2-1-3-5-15/h1-7,11-13,16,18H,8-10H2,(H2,22,23)(H,28,29)
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n/an/a 439n/an/an/an/a7.425



Sanofi-Aventis Deutschland GmbH

US Patent


Assay Description
The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This ...


US Patent US8710232 (2014)


BindingDB Entry DOI: 10.7270/Q2KW5DQ4
More data for this
Ligand-Target Pair
Carboxypeptidase B


(Homo sapiens (Human))
BDBM120795
PNG
(US8710232, 31)
Show SMILES Nc1ccc(CC(C(O)=O)c2cn(CC#C)cn2)cn1
Show InChI InChI=1S/C14H14N4O2/c1-2-5-18-8-12(17-9-18)11(14(19)20)6-10-3-4-13(15)16-7-10/h1,3-4,7-9,11H,5-6H2,(H2,15,16)(H,19,20)
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n/an/a 870n/an/an/an/a7.425



Sanofi-Aventis Deutschland GmbH

US Patent


Assay Description
The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This ...


US Patent US8710232 (2014)


BindingDB Entry DOI: 10.7270/Q2KW5DQ4
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM100343
PNG
(US8501981, 52)
Show SMILES CC(CCc1ccccc1)Oc1c(ccc2ccccc12)C(=O)NC1(CCCC1)C(O)=O
Show InChI InChI=1S/C27H29NO4/c1-19(13-14-20-9-3-2-4-10-20)32-24-22-12-6-5-11-21(22)15-16-23(24)25(29)28-27(26(30)31)17-7-8-18-27/h2-6,9-12,15-16,19H,7-8,13-14,17-18H2,1H3,(H,28,29)(H,30,31)
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n/an/a 920n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
CXCR2 inhibition using calcium fluorescence assay (FLIPR).


US Patent US8501981 (2013)


BindingDB Entry DOI: 10.7270/Q24Q7SMB
More data for this
Ligand-Target Pair
Carboxypeptidase B


(Homo sapiens (Human))
BDBM120793
PNG
(US8710232, 27)
Show SMILES Nc1ccc(CC(C(O)=O)c2cn(Cc3csc4ccc(Cl)cc34)cn2)cn1
Show InChI InChI=1S/C20H17ClN4O2S/c21-14-2-3-18-15(6-14)13(10-28-18)8-25-9-17(24-11-25)16(20(26)27)5-12-1-4-19(22)23-7-12/h1-4,6-7,9-11,16H,5,8H2,(H2,22,23)(H,26,27)
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n/an/a 1.11E+3n/an/an/an/a7.425



Sanofi-Aventis Deutschland GmbH

US Patent


Assay Description
The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This ...


US Patent US8710232 (2014)


BindingDB Entry DOI: 10.7270/Q2KW5DQ4
More data for this
Ligand-Target Pair
Carboxypeptidase B


(Homo sapiens (Human))
BDBM120783
PNG
(US8710232, 8)
Show SMILES Nc1ccc(CC(C(O)=O)c2cn(cn2)C2CCNCC2)cn1
Show InChI InChI=1S/C16H21N5O2/c17-15-2-1-11(8-19-15)7-13(16(22)23)14-9-21(10-20-14)12-3-5-18-6-4-12/h1-2,8-10,12-13,18H,3-7H2,(H2,17,19)(H,22,23)
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n/an/a 1.13E+3n/an/an/an/a7.425



Sanofi-Aventis Deutschland GmbH

US Patent


Assay Description
The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This ...


US Patent US8710232 (2014)


BindingDB Entry DOI: 10.7270/Q2KW5DQ4
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM100345
PNG
(US8501981, 73)
Show SMILES CC(C)(NC(=O)c1ccc2ccccc2c1OCCOc1ccc(F)c(Cl)c1)C(O)=O
Show InChI InChI=1S/C23H21ClFNO5/c1-23(2,22(28)29)26-21(27)17-9-7-14-5-3-4-6-16(14)20(17)31-12-11-30-15-8-10-19(25)18(24)13-15/h3-10,13H,11-12H2,1-2H3,(H,26,27)(H,28,29)
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n/an/a 1.25E+3n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
CXCR2 inhibition using calcium fluorescence assay (FLIPR).


US Patent US8501981 (2013)


BindingDB Entry DOI: 10.7270/Q24Q7SMB
More data for this
Ligand-Target Pair
Carboxypeptidase B


(Homo sapiens (Human))
BDBM120794
PNG
(US8710232, 28)
Show SMILES Nc1ccc(CC(C(O)=O)c2cn(Cc3cccc(Oc4ccc(F)cc4)c3)cn2)cn1
Show InChI InChI=1S/C24H21FN4O3/c25-18-5-7-19(8-6-18)32-20-3-1-2-17(10-20)13-29-14-22(28-15-29)21(24(30)31)11-16-4-9-23(26)27-12-16/h1-10,12,14-15,21H,11,13H2,(H2,26,27)(H,30,31)
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n/an/a 1.44E+3n/an/an/an/a7.425



Sanofi-Aventis Deutschland GmbH

US Patent


Assay Description
The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This ...


US Patent US8710232 (2014)


BindingDB Entry DOI: 10.7270/Q2KW5DQ4
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM100347
PNG
(US8501981, 166)
Show SMILES CC(C)(NC(=O)c1ccc2ccccc2c1C#CCCCc1ccccc1)C(O)=O
Show InChI InChI=1S/C26H25NO3/c1-26(2,25(29)30)27-24(28)23-18-17-20-14-9-10-15-21(20)22(23)16-8-4-7-13-19-11-5-3-6-12-19/h3,5-6,9-12,14-15,17-18H,4,7,13H2,1-2H3,(H,27,28)(H,29,30)
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n/an/a 1.67E+3n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
CXCR2 inhibition using calcium fluorescence assay (FLIPR).


US Patent US8501981 (2013)


BindingDB Entry DOI: 10.7270/Q24Q7SMB
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM100342
PNG
(US8501981, 46)
Show SMILES CC(C)(NC(=O)c1sc2ccccc2c1OCCOc1ccccc1)C(O)=O
Show InChI InChI=1S/C21H21NO5S/c1-21(2,20(24)25)22-19(23)18-17(15-10-6-7-11-16(15)28-18)27-13-12-26-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)(H,24,25)
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US Patent
n/an/a 1.76E+3n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
CXCR2 inhibition using calcium fluorescence assay (FLIPR).


US Patent US8501981 (2013)


BindingDB Entry DOI: 10.7270/Q24Q7SMB
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM100344
PNG
(US8501981, 55)
Show SMILES CC(C)CC(C)(NC(=O)c1ccc2ccccc2c1OCCOc1ccccc1)C(O)=O
Show InChI InChI=1S/C26H29NO5/c1-18(2)17-26(3,25(29)30)27-24(28)22-14-13-19-9-7-8-12-21(19)23(22)32-16-15-31-20-10-5-4-6-11-20/h4-14,18H,15-17H2,1-3H3,(H,27,28)(H,29,30)
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n/an/a 2.56E+3n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
CXCR2 inhibition using calcium fluorescence assay (FLIPR).


US Patent US8501981 (2013)


BindingDB Entry DOI: 10.7270/Q24Q7SMB
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM100346
PNG
(US8501981, 105)
Show SMILES OC(=O)C1(CCC1)NC(=O)c1ccc2ccccc2c1OCCOc1ccc(F)cc1
Show InChI InChI=1S/C24H22FNO5/c25-17-7-9-18(10-8-17)30-14-15-31-21-19-5-2-1-4-16(19)6-11-20(21)22(27)26-24(23(28)29)12-3-13-24/h1-2,4-11H,3,12-15H2,(H,26,27)(H,28,29)
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n/an/a 3.23E+3n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
CXCR2 inhibition using calcium fluorescence assay (FLIPR).


US Patent US8501981 (2013)


BindingDB Entry DOI: 10.7270/Q24Q7SMB
More data for this
Ligand-Target Pair
Carboxypeptidase B


(Homo sapiens (Human))
BDBM120792
PNG
(US8710232, 25)
Show SMILES Nc1ccc(CC(C(O)=O)c2cn(Cc3ccc(OC(F)(F)F)cc3)cn2)cn1
Show InChI InChI=1S/C19H17F3N4O3/c20-19(21,22)29-14-4-1-12(2-5-14)9-26-10-16(25-11-26)15(18(27)28)7-13-3-6-17(23)24-8-13/h1-6,8,10-11,15H,7,9H2,(H2,23,24)(H,27,28)
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n/an/a 1.05E+4n/an/an/an/a7.425



Sanofi-Aventis Deutschland GmbH

US Patent


Assay Description
The prepared substances were tested for TAFIa inhibition using the Actichrome plasma TAFI activity kit from American Diagnostica (Pr. No. 874). This ...


US Patent US8710232 (2014)


BindingDB Entry DOI: 10.7270/Q2KW5DQ4
More data for this
Ligand-Target Pair