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Compile Data Set for Download or QSAR

Found 1366 hits with Last Name = 'hommel' and Initial = 'u'   
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
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50235302
PNG
(CHEMBL4099771)
Show SMILES CN(CCCNC(=O)CNC(=O)Nc1ccc2sc(Cl)c(-c3cccnc3C)c2c1)[C@@H]1CCCN(C1)c1ncnc2[nH]ccc12 |r,wU:30.32,(40.26,-16.4,;40.26,-17.94,;41.59,-18.71,;42.93,-17.94,;44.26,-18.71,;45.59,-17.94,;46.93,-18.71,;46.93,-20.25,;48.26,-17.94,;49.59,-18.71,;50.93,-17.94,;50.93,-16.4,;52.26,-18.71,;53.6,-17.95,;53.59,-16.41,;54.92,-15.64,;56.26,-16.41,;57.73,-15.93,;58.64,-17.18,;60.18,-17.18,;57.73,-18.43,;58.21,-19.89,;57.17,-21.03,;57.65,-22.5,;59.16,-22.82,;60.19,-21.66,;59.71,-20.2,;60.74,-19.06,;56.26,-17.95,;54.93,-18.72,;38.93,-18.71,;37.59,-17.93,;36.26,-18.71,;36.26,-20.25,;37.59,-21.01,;38.93,-20.24,;37.59,-22.55,;38.93,-23.31,;38.93,-24.86,;37.6,-25.63,;36.26,-24.86,;34.8,-25.34,;33.89,-24.1,;34.79,-22.85,;36.26,-23.32,)|
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0.00200n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL




ACS Med Chem Lett 8: 338-343 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00519
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50075098
PNG
(CHEMBL3414626 | US10143704, Compound A2 | US944606...)
Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:24.27,22.24,10.11,8.8,wD:5.4,7.12,(-.55,4.43,;-1.02,5.57,;-2.24,5.73,;-.08,6.8,;1.45,6.59,;2.04,5.17,;1.23,3.86,;2.24,2.7,;3.65,3.27,;4.7,2.61,;3.54,4.8,;4.48,5.6,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.56,;-1.03,-2.79,;-2.38,-.77,;-2.38,.77,;-1.03,1.56,;.3,.77,;-.67,8.22,;-.05,9.59,;-1.48,10.19,;-2.06,11.61,;-1.11,12.83,;-1.7,14.26,;-.89,15.53,;-1.87,16.71,;-1.63,18.24,;-2.86,19.2,;-4.29,18.63,;-4.52,17.09,;-3.29,16.14,;-3.19,14.61,;-2.65,20.73,;-1.51,21.19,;-3.62,21.48,;-2.48,21.95,;-2.07,8.77,)|
Show InChI InChI=1/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/s2
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0.0120n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL




ACS Med Chem Lett 8: 338-343 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00519
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50235302
PNG
(CHEMBL4099771)
Show SMILES CN(CCCNC(=O)CNC(=O)Nc1ccc2sc(Cl)c(-c3cccnc3C)c2c1)[C@@H]1CCCN(C1)c1ncnc2[nH]ccc12 |r,wU:30.32,(40.26,-16.4,;40.26,-17.94,;41.59,-18.71,;42.93,-17.94,;44.26,-18.71,;45.59,-17.94,;46.93,-18.71,;46.93,-20.25,;48.26,-17.94,;49.59,-18.71,;50.93,-17.94,;50.93,-16.4,;52.26,-18.71,;53.6,-17.95,;53.59,-16.41,;54.92,-15.64,;56.26,-16.41,;57.73,-15.93,;58.64,-17.18,;60.18,-17.18,;57.73,-18.43,;58.21,-19.89,;57.17,-21.03,;57.65,-22.5,;59.16,-22.82,;60.19,-21.66,;59.71,-20.2,;60.74,-19.06,;56.26,-17.95,;54.93,-18.72,;38.93,-18.71,;37.59,-17.93,;36.26,-18.71,;36.26,-20.25,;37.59,-21.01,;38.93,-20.24,;37.59,-22.55,;38.93,-23.31,;38.93,-24.86,;37.6,-25.63,;36.26,-24.86,;34.8,-25.34,;33.89,-24.1,;34.79,-22.85,;36.26,-23.32,)|
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n/an/a<0.100n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL




ACS Med Chem Lett 8: 338-343 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00519
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50075098
PNG
(CHEMBL3414626 | US10143704, Compound A2 | US944606...)
Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:24.27,22.24,10.11,8.8,wD:5.4,7.12,(-.55,4.43,;-1.02,5.57,;-2.24,5.73,;-.08,6.8,;1.45,6.59,;2.04,5.17,;1.23,3.86,;2.24,2.7,;3.65,3.27,;4.7,2.61,;3.54,4.8,;4.48,5.6,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.56,;-1.03,-2.79,;-2.38,-.77,;-2.38,.77,;-1.03,1.56,;.3,.77,;-.67,8.22,;-.05,9.59,;-1.48,10.19,;-2.06,11.61,;-1.11,12.83,;-1.7,14.26,;-.89,15.53,;-1.87,16.71,;-1.63,18.24,;-2.86,19.2,;-4.29,18.63,;-4.52,17.09,;-3.29,16.14,;-3.19,14.61,;-2.65,20.73,;-1.51,21.19,;-3.62,21.48,;-2.48,21.95,;-2.07,8.77,)|
Show InChI InChI=1/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/s2
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n/an/a<0.100n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL




ACS Med Chem Lett 8: 338-343 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00519
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50235301
PNG
(CHEMBL4081752)
Show SMILES CN(CCCNC(=O)CNC(=O)Nc1ccc2ccn(-c3ccccc3Cl)c2c1)[C@@H]1CCCN(C1)c1ncnc2[nH]ccc12 |r|
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n/an/a 0.150n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL




ACS Med Chem Lett 8: 338-343 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00519
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM50400274
PNG
(CHEMBL2180765 | US9085555, 373)
Show SMILES NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCC#N)ccc12 |r|
Show InChI InChI=1S/C25H22ClFN6O4/c26-17-3-1-2-13(22(17)27)11-30-23(34)21-9-14-8-20(14)33(21)25(36)31-18-12-32(24(29)35)19-5-4-15(10-16(18)19)37-7-6-28/h1-5,10,12,14,20-21H,7-9,11H2,(H2,29,35)(H,30,34)(H,31,36)/t14-,20-,21+/m1/s1
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n/an/a 1n/an/an/an/a7.525



NOVARTIS AG

US Patent


Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154078
PNG
(7-Bromo-2-(4-hydroxy-2-methyl-phenyl)-benzooxazol-...)
Show SMILES Cc1cc(O)ccc1-c1nc2cc(O)cc(Br)c2o1
Show InChI InChI=1S/C14H10BrNO3/c1-7-4-8(17)2-3-10(7)14-16-12-6-9(18)5-11(15)13(12)19-14/h2-6,17-18H,1H3
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor beta


J Med Chem 51: 2481-91 (2008)


Article DOI: 10.1021/jm701314u
BindingDB Entry DOI: 10.7270/Q2GX4CF5
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154137
PNG
(3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-...)
Show SMILES Oc1ccc2c(noc2c1)-c1ccc2cc(O)ccc2c1
Show InChI InChI=1S/C17H11NO3/c19-13-4-3-10-7-12(2-1-11(10)8-13)17-15-6-5-14(20)9-16(15)21-18-17/h1-9,19-20H
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor beta


J Med Chem 51: 2481-91 (2008)


Article DOI: 10.1021/jm701314u
BindingDB Entry DOI: 10.7270/Q2GX4CF5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Factor D


(Homo sapiens (Human))
BDBM50400273
PNG
(CHEMBL2180764 | US9085555, 375)
Show SMILES C[C@@]1(F)C[C@H](N(C1)C(=O)Nc1cn(C(N)=O)c2ccc(OCC(O)=O)cc12)C(=O)NCc1cccc(Cl)c1F |r|
Show InChI InChI=1S/C25H24ClF2N5O6/c1-25(28)8-19(22(36)30-9-13-3-2-4-16(26)21(13)27)33(12-25)24(38)31-17-10-32(23(29)37)18-6-5-14(7-15(17)18)39-11-20(34)35/h2-7,10,19H,8-9,11-12H2,1H3,(H2,29,37)(H,30,36)(H,31,38)(H,34,35)/t19-,25+/m0/s1
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n/an/a 2n/an/an/an/a7.525



NOVARTIS AG

US Patent


Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM170738
PNG
(US9085555, 166)
Show SMILES NC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12 |r|
Show InChI InChI=1/C23H21ClFN5O3/c24-15-6-3-4-12(20(15)25)10-27-21(31)19-9-13-8-18(13)30(19)23(33)28-16-11-29(22(26)32)17-7-2-1-5-14(16)17/h1-7,11,13,18-19H,8-10H2,(H2,26,32)(H,27,31)(H,28,33)/t13?,18?,19-/s2
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n/an/a 3n/an/an/an/a7.525



NOVARTIS AG

US Patent


Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50235302
PNG
(CHEMBL4099771)
Show SMILES CN(CCCNC(=O)CNC(=O)Nc1ccc2sc(Cl)c(-c3cccnc3C)c2c1)[C@@H]1CCCN(C1)c1ncnc2[nH]ccc12 |r,wU:30.32,(40.26,-16.4,;40.26,-17.94,;41.59,-18.71,;42.93,-17.94,;44.26,-18.71,;45.59,-17.94,;46.93,-18.71,;46.93,-20.25,;48.26,-17.94,;49.59,-18.71,;50.93,-17.94,;50.93,-16.4,;52.26,-18.71,;53.6,-17.95,;53.59,-16.41,;54.92,-15.64,;56.26,-16.41,;57.73,-15.93,;58.64,-17.18,;60.18,-17.18,;57.73,-18.43,;58.21,-19.89,;57.17,-21.03,;57.65,-22.5,;59.16,-22.82,;60.19,-21.66,;59.71,-20.2,;60.74,-19.06,;56.26,-17.95,;54.93,-18.72,;38.93,-18.71,;37.59,-17.93,;36.26,-18.71,;36.26,-20.25,;37.59,-21.01,;38.93,-20.24,;37.59,-22.55,;38.93,-23.31,;38.93,-24.86,;37.6,-25.63,;36.26,-24.86,;34.8,-25.34,;33.89,-24.1,;34.79,-22.85,;36.26,-23.32,)|
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL




ACS Med Chem Lett 8: 338-343 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00519
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM170943
PNG
(US9085555, 371)
Show SMILES NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12 |r|
Show InChI InChI=1/C23H21ClFN5O4/c24-15-3-1-2-11(20(15)25)9-27-21(32)19-7-12-6-18(12)30(19)23(34)28-16-10-29(22(26)33)17-5-4-13(31)8-14(16)17/h1-5,8,10,12,18-19,31H,6-7,9H2,(H2,26,33)(H,27,32)(H,28,34)/t12-,18-,19+/s2
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n/an/a 3n/an/an/an/a7.525



NOVARTIS AG

US Patent


Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM170945
PNG
(US9085555, 374)
Show SMILES NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCC(O)=O)ccc12 |r|
Show InChI InChI=1/C25H23ClFN5O6/c26-16-3-1-2-12(22(16)27)9-29-23(35)20-7-13-6-19(13)32(20)25(37)30-17-10-31(24(28)36)18-5-4-14(8-15(17)18)38-11-21(33)34/h1-5,8,10,13,19-20H,6-7,9,11H2,(H2,28,36)(H,29,35)(H,30,37)(H,33,34)/t13-,19-,20+/s2
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n/an/a 3n/an/an/an/a7.525



NOVARTIS AG

US Patent


Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM50400275
PNG
(CHEMBL2180766 | US9085555, 127)
Show SMILES CC(C)(C)OC(=O)Cc1ccc2c(NC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)NCc3cccc(Cl)c3F)cn(C(N)=O)c2c1 |r|
Show InChI InChI=1S/C29H31ClFN5O5/c1-29(2,3)41-24(37)10-15-7-8-18-20(14-35(27(32)39)22(18)9-15)34-28(40)36-21-11-17(21)12-23(36)26(38)33-13-16-5-4-6-19(30)25(16)31/h4-9,14,17,21,23H,10-13H2,1-3H3,(H2,32,39)(H,33,38)(H,34,40)/t17-,21-,23+/m1/s1
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n/an/a 3n/an/an/an/a7.525



NOVARTIS AG

US Patent


Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM254498
PNG
(US9468661, 109 | US9468661, 76)
Show SMILES CC1[C@@H](CNC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn2nc(C(C)=O)c3cc(OCc4ncccn4)ccc23)C1(Cl)Cl |r|
Show InChI InChI=1/C27H28Cl2N6O4/c1-14-19(27(14,28)29)11-32-26(38)22-9-16-8-21(16)35(22)24(37)12-34-20-5-4-17(10-18(20)25(33-34)15(2)36)39-13-23-30-6-3-7-31-23/h3-7,10,14,16,19,21-22H,8-9,11-13H2,1-2H3,(H,32,38)/t14?,16-,19-,21-,22+/s2
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n/an/a 3n/an/an/an/a7.525



Novartis AG

US Patent


Assay Description
Method 1: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compoun...


US Patent US9468661 (2016)


BindingDB Entry DOI: 10.7270/Q23N22B5
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM170864
PNG
(US9085555, 292)
Show SMILES COc1ccc2n(cc(NC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)C(N)=O |r|
Show InChI InChI=1/C23H22ClF2N5O4/c1-35-14-5-6-18-15(8-14)17(11-30(18)22(27)33)29-23(34)31-10-13(25)7-19(31)21(32)28-9-12-3-2-4-16(24)20(12)26/h2-6,8,11,13,19H,7,9-10H2,1H3,(H2,27,33)(H,28,32)(H,29,34)/t13-,19+/s2
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NOVARTIS AG

US Patent


Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM171267
PNG
(US9085555, 697)
Show SMILES CCc1cc2c(nn(CC(=O)N3C[C@H](F)[C@@H](OC)[C@H]3C(=O)NCc3cccc(Cl)c3F)c2cn1)C(N)=O |r|
Show InChI InChI=1/C24H25ClF2N6O4/c1-3-13-7-14-17(9-29-13)33(31-20(14)23(28)35)11-18(34)32-10-16(26)22(37-2)21(32)24(36)30-8-12-5-4-6-15(25)19(12)27/h4-7,9,16,21-22H,3,8,10-11H2,1-2H3,(H2,28,35)(H,30,36)/t16-,21-,22+/s2
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US Patent


Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM254486
PNG
(US9468661, 64)
Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(OCc3cc(C)[nH]n3)ccc12)[C@H]1CC1(Cl)Cl |r|
Show InChI InChI=1/C27H30Cl2N6O4/c1-13-6-17(32-31-13)12-39-18-4-5-21-19(9-18)25(15(3)36)33-34(21)11-24(37)35-22-7-16(22)8-23(35)26(38)30-14(2)20-10-27(20,28)29/h4-6,9,14,16,20,22-23H,7-8,10-12H2,1-3H3,(H,30,38)(H,31,32)/t14-,16-,20-,22-,23+/s2
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Assay Description
Method 1: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compoun...


US Patent US9468661 (2016)


BindingDB Entry DOI: 10.7270/Q23N22B5
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM171262
PNG
(US9085555, 692)
Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12 |r|
Show InChI InChI=1/C23H21ClFN5O3/c24-15-6-3-4-12(20(15)25)10-27-23(33)18-9-13-8-17(13)30(18)19(31)11-29-16-7-2-1-5-14(16)21(28-29)22(26)32/h1-7,13,17-18H,8-11H2,(H2,26,32)(H,27,33)/t13-,17-,18+/s2
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Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM254483
PNG
(US9468661, 61)
Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(OCc3ncn(C)n3)ccc12)[C@H]1CC1(Cl)Cl |r|
Show InChI InChI=1/C26H29Cl2N7O4/c1-13(18-9-26(18,27)28)30-25(38)21-7-15-6-20(15)35(21)23(37)10-34-19-5-4-16(8-17(19)24(32-34)14(2)36)39-11-22-29-12-33(3)31-22/h4-5,8,12-13,15,18,20-21H,6-7,9-11H2,1-3H3,(H,30,38)/t13-,15-,18-,20-,21+/s2
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Assay Description
Method 1: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compoun...


US Patent US9468661 (2016)


BindingDB Entry DOI: 10.7270/Q23N22B5
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM170890
PNG
(US9085555, 318)
Show SMILES COC(=O)COc1ccc2n(cc(NC(=O)N3C[C@](C)(F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)C(N)=O |r|
Show InChI InChI=1/C26H26ClF2N5O6/c1-26(29)9-20(23(36)31-10-14-4-3-5-17(27)22(14)28)34(13-26)25(38)32-18-11-33(24(30)37)19-7-6-15(8-16(18)19)40-12-21(35)39-2/h3-8,11,20H,9-10,12-13H2,1-2H3,(H2,30,37)(H,31,36)(H,32,38)/t20-,26+/s2
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Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM171311
PNG
(US9085555, 741 | US9085555, 757)
Show SMILES CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccccc12 |r|
Show InChI InChI=1/C21H19BrN6O3/c1-11(29)20-13-4-2-3-5-14(13)27(26-20)10-19(30)28-15-6-12(15)7-16(28)21(31)25-18-9-23-8-17(22)24-18/h2-5,8-9,12,15-16H,6-7,10H2,1H3,(H,24,25,31)/t12-,15-,16+/s2
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Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM171305
PNG
(US9085555, 735)
Show SMILES CCc1cc2c(nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(Br)n3)c2cn1)C(N)=O |r|
Show InChI InChI=1/C22H22BrN7O3/c1-2-12-8-13-16(9-25-12)29(28-20(13)21(24)32)10-19(31)30-14-6-11(14)7-15(30)22(33)27-18-5-3-4-17(23)26-18/h3-5,8-9,11,14-15H,2,6-7,10H2,1H3,(H2,24,32)(H,26,27,33)/t11-,14-,15+/s2
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Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM171304
PNG
(US9085555, 734)
Show SMILES Cc1cc2c(nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(Br)n3)c2cn1)C(N)=O |r|
Show InChI InChI=1/C21H20BrN7O3/c1-10-5-12-15(8-24-10)28(27-19(12)20(23)31)9-18(30)29-13-6-11(13)7-14(29)21(32)26-17-4-2-3-16(22)25-17/h2-5,8,11,13-14H,6-7,9H2,1H3,(H2,23,31)(H,25,26,32)/t11-,13-,14+/s2
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Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM170878
PNG
(US9085555, 306)
Show SMILES CCOC(=O)Cc1ccc2n(cc(NC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)C(N)=O |r|
Show InChI InChI=1/C27H27ClFN5O5/c1-2-39-23(35)9-14-6-7-20-17(8-14)19(13-33(20)26(30)37)32-27(38)34-21-10-16(21)11-22(34)25(36)31-12-15-4-3-5-18(28)24(15)29/h3-8,13,16,21-22H,2,9-12H2,1H3,(H2,30,37)(H,31,36)(H,32,38)/t16-,21-,22+/s2
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Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM170872
PNG
(US9085555, 300)
Show SMILES COc1ccc2n(cc(NC(=O)N3C4CC4C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)C(N)=O |r|
Show InChI InChI=1/C24H23ClFN5O4/c1-35-14-5-6-18-15(9-14)17(11-30(18)23(27)33)29-24(34)31-19-7-13(19)8-20(31)22(32)28-10-12-3-2-4-16(25)21(12)26/h2-6,9,11,13,19-20H,7-8,10H2,1H3,(H2,27,33)(H,28,32)(H,29,34)/t13?,19?,20-/s2
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Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM170953
PNG
(US9085555, 383)
Show SMILES C[C@@]1(F)C[C@H](N(C1)C(=O)Nc1cn(C(N)=O)c2ccc(OCCO)cc12)C(=O)NCc1cccc(Cl)c1F |r|
Show InChI InChI=1/C25H26ClF2N5O5/c1-25(28)10-20(22(35)30-11-14-3-2-4-17(26)21(14)27)33(13-25)24(37)31-18-12-32(23(29)36)19-6-5-15(9-16(18)19)38-8-7-34/h2-6,9,12,20,34H,7-8,10-11,13H2,1H3,(H2,29,36)(H,30,35)(H,31,37)/t20-,25+/s2
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Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM170701
PNG
(US9085555, 129)
Show SMILES CC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H](CO)c2cccc(Cl)c2F)c2ccccc12 |r|
Show InChI InChI=1/C25H24ClFN4O4/c1-13(33)30-11-18(15-5-2-3-8-20(15)30)29-25(35)31-21-9-14(21)10-22(31)24(34)28-19(12-32)16-6-4-7-17(26)23(16)27/h2-8,11,14,19,21-22,32H,9-10,12H2,1H3,(H,28,34)(H,29,35)/t14-,19-,21-,22+/s2
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Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM254488
PNG
(US9468661, 66)
Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(OCc3ccn(C)n3)ccc12)[C@H]1CC1(Cl)Cl |r|
Show InChI InChI=1/C27H30Cl2N6O4/c1-14(20-11-27(20,28)29)30-26(38)23-9-16-8-22(16)35(23)24(37)12-34-21-5-4-18(10-19(21)25(32-34)15(2)36)39-13-17-6-7-33(3)31-17/h4-7,10,14,16,20,22-23H,8-9,11-13H2,1-3H3,(H,30,38)/t14-,16-,20-,22-,23+/s2
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Assay Description
Method 1: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compoun...


US Patent US9468661 (2016)


BindingDB Entry DOI: 10.7270/Q23N22B5
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM254475
PNG
(US9468661, 53)
Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(OCc3ncccn3)c(C)cc12)[C@H]1CC1(Cl)Cl |r|
Show InChI InChI=1/C28H30Cl2N6O4/c1-14-7-21-18(10-23(14)40-13-24-31-5-4-6-32-24)26(16(3)37)34-35(21)12-25(38)36-20-8-17(20)9-22(36)27(39)33-15(2)19-11-28(19,29)30/h4-7,10,15,17,19-20,22H,8-9,11-13H2,1-3H3,(H,33,39)/t15-,17-,19-,20-,22+/s2
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Assay Description
Method 1: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compoun...


US Patent US9468661 (2016)


BindingDB Entry DOI: 10.7270/Q23N22B5
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM254471
PNG
(US9468661, 49)
Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccc(Cl)cc12)[C@H]1CC1(Cl)Cl |r|
Show InChI InChI=1/C21H22Cl3N5O3/c1-9(13-7-21(13,23)24)26-20(32)16-5-10-4-14(10)29(16)17(30)8-28-15-6-11(22)2-3-12(15)18(27-28)19(25)31/h2-3,6,9-10,13-14,16H,4-5,7-8H2,1H3,(H2,25,31)(H,26,32)/t9-,10-,13-,14-,16+/s2
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Assay Description
Method 1: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compoun...


US Patent US9468661 (2016)


BindingDB Entry DOI: 10.7270/Q23N22B5
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50235300
PNG
(CHEMBL4087730)
Show SMILES Clc1ccccc1-n1ccc2ccc(NC(=O)NCC(=O)NCCCCN[C@@H]3CCCN(C3)c3ncnc4[nH]ccc34)cc12 |r|
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Novartis Institutes for Biomedical Research

Curated by ChEMBL




ACS Med Chem Lett 8: 338-343 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00519
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50235299
PNG
(CHEMBL4066397)
Show SMILES Clc1ccccc1-n1ccc2ccc(NC(=O)NCC(=O)NCCCN[C@@H]3CCCN(C3)c3ncnc4[nH]ccc34)cc12 |r|
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Novartis Institutes for Biomedical Research

Curated by ChEMBL




ACS Med Chem Lett 8: 338-343 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00519
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50235300
PNG
(CHEMBL4087730)
Show SMILES Clc1ccccc1-n1ccc2ccc(NC(=O)NCC(=O)NCCCCN[C@@H]3CCCN(C3)c3ncnc4[nH]ccc34)cc12 |r|
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Novartis Institutes for Biomedical Research

Curated by ChEMBL




ACS Med Chem Lett 8: 338-343 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00519
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50235299
PNG
(CHEMBL4066397)
Show SMILES Clc1ccccc1-n1ccc2ccc(NC(=O)NCC(=O)NCCCN[C@@H]3CCCN(C3)c3ncnc4[nH]ccc34)cc12 |r|
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ACS Med Chem Lett 8: 338-343 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00519
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM171334
PNG
(US9085555, 764)
Show SMILES NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12 |r|
Show InChI InChI=1/C20H18BrFN6O3/c21-16-6-3-7-17(25-16)26-18(29)15-8-11(22)9-28(15)20(31)24-13-10-27(19(23)30)14-5-2-1-4-12(13)14/h1-7,10-11,15H,8-9H2,(H2,23,30)(H,24,31)(H,25,26,29)/t11-,15+/s2
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n/an/a 4n/an/an/an/a7.525



NOVARTIS AG

US Patent


Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM171319
PNG
(US9085555, 749)
Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2cc(Cl)ccc12 |r|
Show InChI InChI=1/C21H18BrClN6O3/c22-16-2-1-3-17(25-16)26-21(32)15-7-10-6-13(10)29(15)18(30)9-28-14-8-11(23)4-5-12(14)19(27-28)20(24)31/h1-5,8,10,13,15H,6-7,9H2,(H2,24,31)(H,25,26,32)/t10-,13-,15+/s2
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NOVARTIS AG

US Patent


Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM171318
PNG
(US9085555, 748)
Show SMILES CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(OCc3ncccn3)cc12 |r|
Show InChI InChI=1/C27H24BrN7O4/c1-15(36)26-18-12-17(39-14-24-29-8-3-9-30-24)6-7-19(18)34(33-26)13-25(37)35-20-10-16(20)11-21(35)27(38)32-23-5-2-4-22(28)31-23/h2-9,12,16,20-21H,10-11,13-14H2,1H3,(H,31,32,38)/t16-,20-,21+/s2
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NOVARTIS AG

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Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM171314
PNG
(US9085555, 744)
Show SMILES C[C@]12C[C@H]1N([C@@H](C2)C(=O)Nc1cccc(Br)n1)C(=O)Cn1nc(C(N)=O)c2ccccc12 |r|
Show InChI InChI=1/C22H21BrN6O3/c1-22-9-14(21(32)26-17-8-4-7-16(23)25-17)29(15(22)10-22)18(30)11-28-13-6-3-2-5-12(13)19(27-28)20(24)31/h2-8,14-15H,9-11H2,1H3,(H2,24,31)(H,25,26,32)/t14-,15+,22-/s2
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NOVARTIS AG

US Patent


Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM171350
PNG
(1-(2-((1R,3S,5R)-3-((6-Bromopyridin-2-yl)carbamoyl...)
Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
Show InChI InChI=1S/C21H19BrN6O3/c22-16-6-3-7-17(24-16)25-21(31)15-9-11-8-14(11)28(15)18(29)10-27-13-5-2-1-4-12(13)19(26-27)20(23)30/h1-7,11,14-15H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14-,15+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Novartis Pharma AG, Novartis Institutes for BioMedical Research , Novartis Campus, CH-4056 Basel, Switzerland.

Curated by ChEMBL


Assay Description
Evaluated for the Non-competitive inhibition constant Ki against TdR varied rat cytoplasmic soluble thymidine kinase


J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM171208
PNG
(US9085555, 638)
Show SMILES CO[C@@H]1[C@@H](F)CN([C@@H]1C(=O)Nc1cccc(OC(F)(F)F)c1F)C(=O)Cn1nc(C(C)=O)c2cc(OCc3ncccn3)ccc12 |r|
Show InChI InChI=1/C29H25F5N6O6/c1-15(41)25-17-11-16(45-14-22-35-9-4-10-36-22)7-8-20(17)40(38-25)13-23(42)39-12-18(30)27(44-2)26(39)28(43)37-19-5-3-6-21(24(19)31)46-29(32,33)34/h3-11,18,26-27H,12-14H2,1-2H3,(H,37,43)/t18-,26-,27+/s2
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NOVARTIS AG

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Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM171313
PNG
(US9085555, 743)
Show SMILES Cc1cc2c(nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(Br)n3)c2c(C)n1)C(N)=O |r|
Show InChI InChI=1/C22H22BrN7O3/c1-10-6-13-19(21(24)32)28-29(20(13)11(2)25-10)9-18(31)30-14-7-12(14)8-15(30)22(33)27-17-5-3-4-16(23)26-17/h3-6,12,14-15H,7-9H2,1-2H3,(H2,24,32)(H,26,27,33)/t12-,14-,15+/s2
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NOVARTIS AG

US Patent


Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM254528
PNG
(US9468661, 106)
Show SMILES CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC[C@H]2CC2(Cl)Cl)c2ccc(OCc3nccs3)cc12 |r|
Show InChI InChI=1/C25H25Cl2N5O4S/c1-13(33)23-17-8-16(36-12-21-28-4-5-37-21)2-3-18(17)31(30-23)11-22(34)32-19-6-14(19)7-20(32)24(35)29-10-15-9-25(15,26)27/h2-5,8,14-15,19-20H,6-7,9-12H2,1H3,(H,29,35)/t14-,15-,19-,20+/s2
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Novartis AG

US Patent


Assay Description
Method 1: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compoun...


US Patent US9468661 (2016)


BindingDB Entry DOI: 10.7270/Q23N22B5
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM171315
PNG
(US9085555, 745)
Show SMILES Cc1cc2c(nn(CC(=O)N3[C@@H]4C[C@]4(C)C[C@H]3C(=O)Nc3cccc(Br)n3)c2cn1)C(N)=O |r|
Show InChI InChI=1/C22H22BrN7O3/c1-11-6-12-14(9-25-11)29(28-19(12)20(24)32)10-18(31)30-13(7-22(2)8-15(22)30)21(33)27-17-5-3-4-16(23)26-17/h3-6,9,13,15H,7-8,10H2,1-2H3,(H2,24,32)(H,26,27,33)/t13-,15+,22-/s2
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NOVARTIS AG

US Patent


Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM170934
PNG
(US9085555, 362)
Show SMILES NC(=O)n1cc(NC(=O)N2N=CC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12 |r,c:10|
Show InChI InChI=1/C21H18ClFN6O3/c22-14-6-3-4-12(18(14)23)10-25-19(30)17-8-9-26-29(17)21(32)27-15-11-28(20(24)31)16-7-2-1-5-13(15)16/h1-7,9,11,17H,8,10H2,(H2,24,31)(H,25,30)(H,27,32)/t17-/s2
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Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM170734
PNG
(US9085555, 162)
Show SMILES COCCOc1ccc2n(cc(NC(=O)N3C4CC4C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)C(N)=O |r|
Show InChI InChI=1/C26H27ClFN5O5/c1-37-7-8-38-16-5-6-20-17(11-16)19(13-32(20)25(29)35)31-26(36)33-21-9-15(21)10-22(33)24(34)30-12-14-3-2-4-18(27)23(14)28/h2-6,11,13,15,21-22H,7-10,12H2,1H3,(H2,29,35)(H,30,34)(H,31,36)/t15?,21?,22-/s2
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Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM171324
PNG
(US9085555, 754)
Show SMILES CO[C@@H]1[C@@H](F)CN([C@@H]1C(=O)Nc1cccc(Br)n1)C(=O)Cn1nc(C(N)=O)c2ccccc12 |r|
Show InChI InChI=1/C21H20BrFN6O4/c1-33-19-12(23)9-28(18(19)21(32)26-15-8-4-7-14(22)25-15)16(30)10-29-13-6-3-2-5-11(13)17(27-29)20(24)31/h2-8,12,18-19H,9-10H2,1H3,(H2,24,31)(H,25,26,32)/t12-,18-,19+/s2
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NOVARTIS AG

US Patent


Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM171311
PNG
(US9085555, 741 | US9085555, 757)
Show SMILES CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccccc12 |r|
Show InChI InChI=1/C21H19BrN6O3/c1-11(29)20-13-4-2-3-5-14(13)27(26-20)10-19(30)28-15-6-12(15)7-16(28)21(31)25-18-9-23-8-17(22)24-18/h2-5,8-9,12,15-16H,6-7,10H2,1H3,(H,24,25,31)/t12-,15-,16+/s2
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Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM171332
PNG
(US9085555, 762)
Show SMILES NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12 |r|
Show InChI InChI=1/C21H19BrN6O3/c22-17-6-3-7-18(25-17)26-19(29)16-9-11-8-15(11)28(16)21(31)24-13-10-27(20(23)30)14-5-2-1-4-12(13)14/h1-7,10-11,15-16H,8-9H2,(H2,23,30)(H,24,31)(H,25,26,29)/t11-,15-,16+/s2
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US Patent


Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM170949
PNG
(US9085555, 379)
Show SMILES NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCCO)ccc12 |r|
Show InChI InChI=1/C25H25ClFN5O5/c26-17-3-1-2-13(22(17)27)11-29-23(34)21-9-14-8-20(14)32(21)25(36)30-18-12-31(24(28)35)19-5-4-15(10-16(18)19)37-7-6-33/h1-5,10,12,14,20-21,33H,6-9,11H2,(H2,28,35)(H,29,34)(H,30,36)/t14-,20-,21+/s2
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Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


US Patent US9085555 (2015)


BindingDB Entry DOI: 10.7270/Q2RN36MP
More data for this
Ligand-Target Pair
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