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Compile Data Set for Download or QSAR

Found 232 hits of ec50 for UniProtKB: P36897   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50238071
PNG
(CHEMBL4079857)
Show SMILES Cc1ccc(F)c(c1)-c1cc(Nc2ccnc3cnn(C)c23)c(C)cn1
Show InChI InChI=1S/C20H18FN5/c1-12-4-5-15(21)14(8-12)18-9-17(13(2)10-23-18)25-16-6-7-22-19-11-24-26(3)20(16)19/h4-11H,1-3H3,(H,22,23,25)
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n/an/an/an/a 6.30n/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lacta...


Bioorg Med Chem Lett 27: 1955-1961 (2017)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50238082
PNG
(CHEMBL4102696)
Show SMILES Cc1cnc(cc1Nc1ccnc2cn[nH]c12)-c1cc(F)ccc1F
Show InChI InChI=1S/C18H13F2N5/c1-10-8-22-16(12-6-11(19)2-3-13(12)20)7-15(10)24-14-4-5-21-17-9-23-25-18(14)17/h2-9H,1H3,(H,23,25)(H,21,22,24)
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n/an/an/an/a 7.90n/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lacta...


Bioorg Med Chem Lett 27: 1955-1961 (2017)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50238072
PNG
(CHEMBL4104104)
Show SMILES CCn1ncc2nccc(Nc3cc(ncc3C)-c3cc(C)ccc3F)c12
Show InChI InChI=1S/C21H20FN5/c1-4-27-21-17(7-8-23-20(21)12-25-27)26-18-10-19(24-11-14(18)3)15-9-13(2)5-6-16(15)22/h5-12H,4H2,1-3H3,(H,23,24,26)
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n/an/an/an/a 7.90n/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Binding affinity against cytidine deaminase of mouse kidney


Bioorg Med Chem Lett 27: 1955-1961 (2017)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50238084
PNG
(CHEMBL4085333)
Show SMILES CC(O)Cn1ncc2nccc(Nc3cc(ncc3C)-c3cc(F)ccc3F)c12
Show InChI InChI=1S/C21H19F2N5O/c1-12-9-25-19(15-7-14(22)3-4-16(15)23)8-18(12)27-17-5-6-24-20-10-26-28(21(17)20)11-13(2)29/h3-10,13,29H,11H2,1-2H3,(H,24,25,27)
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n/an/an/an/a 7.90n/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of Angiotensin I converting enzyme


Bioorg Med Chem Lett 27: 1955-1961 (2017)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346269
PNG
(US10202377, Compound 1)
Show SMILES CCC(=O)Nc1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1cccc(F)c1
Show InChI InChI=1S/C27H18FN7O/c1-2-24(36)31-18-10-16(12-29-13-18)22-11-20-23(14-30-22)34-35-26(20)27-32-21-8-4-7-19(25(21)33-27)15-5-3-6-17(28)9-15/h3-14H,2H2,1H3,(H,31,36)/b27-26+
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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346383
PNG
(US10202377, Compound 1350)
Show SMILES CC(C)CC(=O)Nc1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1cc(O)cc(F)c1
Show InChI InChI=1S/C29H22FN7O2/c1-15(2)6-26(39)33-19-8-17(12-31-13-19)24-11-22-25(14-32-24)36-37-28(22)29-34-23-5-3-4-21(27(23)35-29)16-7-18(30)10-20(38)9-16/h3-5,7-15,38H,6H2,1-2H3,(H,33,39)/b29-28+
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US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346279
PNG
(US10202377, Compound 55)
Show SMILES Nc1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1ccccc1F
Show InChI InChI=1S/C24H14FN7/c25-18-6-2-1-4-15(18)16-5-3-7-19-22(16)30-24(29-19)23-17-9-20(28-12-21(17)31-32-23)13-8-14(26)11-27-10-13/h1-12H,26H2/b24-23+
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US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346283
PNG
(US10202377, Compound 82)
Show SMILES c1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1cccnc1
Show InChI InChI=1S/C23H13N7/c1-6-16(14-4-2-8-24-11-14)21-18(7-1)27-23(28-21)22-17-10-19(15-5-3-9-25-12-15)26-13-20(17)29-30-22/h1-13H/b23-22+
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US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346285
PNG
(US10202377, Compound 90)
Show SMILES CC(C)Nc1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1cccnc1
Show InChI InChI=1S/C26H20N8/c1-15(2)30-18-9-17(12-28-13-18)22-10-20-23(14-29-22)33-34-25(20)26-31-21-7-3-6-19(24(21)32-26)16-5-4-8-27-11-16/h3-15,30H,1-2H3/b26-25+
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US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346286
PNG
(US10202377, Compound 93)
Show SMILES C(N1CCCCC1)c1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1cccnc1
Show InChI InChI=1S/C29H24N8/c1-2-10-37(11-3-1)18-19-12-21(16-31-14-19)25-13-23-26(17-32-25)35-36-28(23)29-33-24-8-4-7-22(27(24)34-29)20-6-5-9-30-15-20/h4-9,12-17H,1-3,10-11,18H2/b29-28+
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US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346287
PNG
(US10202377, Compound 101)
Show SMILES C(NCc1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1cccnc1)c1ccccc1
Show InChI InChI=1S/C31H22N8/c1-2-6-20(7-3-1)14-33-15-21-12-23(18-34-16-21)27-13-25-28(19-35-27)38-39-30(25)31-36-26-10-4-9-24(29(26)37-31)22-8-5-11-32-17-22/h1-13,16-19,33H,14-15H2/b31-30+
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US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346294
PNG
(US10202377, Compound 154)
Show SMILES C(NCc1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1ccccn1)C1CCCC1
Show InChI InChI=1S/C30H26N8/c1-2-7-19(6-1)14-31-15-20-12-21(17-32-16-20)26-13-23-27(18-34-26)37-38-29(23)30-35-25-10-5-8-22(28(25)36-30)24-9-3-4-11-33-24/h3-5,8-13,16-19,31H,1-2,6-7,14-15H2/b30-29+
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US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346296
PNG
(US10202377, Compound 169)
Show SMILES CN(C)Cc1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)N1CCCCC1
Show InChI InChI=1S/C26H26N8/c1-33(2)16-17-11-18(14-27-13-17)21-12-19-22(15-28-21)31-32-24(19)26-29-20-7-6-8-23(25(20)30-26)34-9-4-3-5-10-34/h6-8,11-15H,3-5,9-10,16H2,1-2H3/b26-24+
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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346298
PNG
(US10202377, Compound 181)
Show SMILES FC1(F)CCN(Cc2cncc(c2)-c2cc3c(n[nH]c3cn2)-c2nc3c(cccc3[nH]2)N2CCCCC2)C1
Show InChI InChI=1S/C28H26F2N8/c29-28(30)7-10-37(17-28)16-18-11-19(14-31-13-18)22-12-20-23(15-32-22)35-36-25(20)27-33-21-5-4-6-24(26(21)34-27)38-8-2-1-3-9-38/h4-6,11-15H,1-3,7-10,16-17H2/b27-25+
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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346300
PNG
(US10202377, Compound 190)
Show SMILES Cc1cn(cn1)-c1cccc2[nH]c(nc12)-c1n[nH]c2cnc(cc12)-c1cncc(NC(=O)C(C)(C)C)c1
Show InChI InChI=1S/C27H23N9O/c1-15-13-36(14-30-15)22-7-5-6-19-24(22)33-25(32-19)23-18-9-20(29-12-21(18)34-35-23)16-8-17(11-28-10-16)31-26(37)27(2,3)4/h5-14H,1-4H3,(H,31,37)/b25-23+
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US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346301
PNG
(US10202377, Compound 196)
Show SMILES Cc1cn(cn1)-c1cccc2[nH]c(nc12)-c1n[nH]c2cnc(cc12)-c1cncc(CN2CCCC2)c1
Show InChI InChI=1S/C27H23N9/c1-17-14-36(16-30-17)24-6-4-5-21-26(24)32-27(31-21)25-20-10-22(29-13-23(20)33-34-25)19-9-18(11-28-12-19)15-35-7-2-3-8-35/h4-6,9-14,16H,2-3,7-8,15H2,1H3/b27-25+
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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346302
PNG
(US10202377, Compound 202)
Show SMILES Cc1cn(cn1)-c1cccc2[nH]c(nc12)-c1n[nH]c2cnc(cc12)-c1cncc(NC(=O)C2CCC2)c1
Show InChI InChI=1S/C27H21N9O/c1-15-13-36(14-30-15)23-7-3-6-20-25(23)33-26(32-20)24-19-9-21(29-12-22(19)34-35-24)17-8-18(11-28-10-17)31-27(37)16-4-2-5-16/h3,6-14,16H,2,4-5H2,1H3,(H,31,37)/b26-24+
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US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346308
PNG
(US10202377, Compound 234)
Show SMILES CN1CCN(CC1)c1cccc2[nH]c(nc12)-c1n[nH]c2cnc(cc12)-c1cncnc1
Show InChI InChI=1S/C22H19N9/c1-30-5-7-31(8-6-30)19-4-2-3-16-21(19)27-22(26-16)20-15-9-17(14-10-23-13-24-11-14)25-12-18(15)28-29-20/h2-4,9-13H,5-8H2,1H3/b22-20+
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US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346313
PNG
(US10202377, Compound 265)
Show SMILES Cc1ccncc1-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1ccsc1
Show InChI InChI=1S/C23H14N6S/c1-13-5-7-24-10-17(13)19-9-16-20(11-25-19)28-29-22(16)23-26-18-4-2-3-15(21(18)27-23)14-6-8-30-12-14/h2-12H,1H3/b23-22+
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US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346314
PNG
(US10202377, Compound 268)
Show SMILES CC(C)(C)C(=O)Nc1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1ccsc1
Show InChI InChI=1S/C27H21N7OS/c1-27(2,3)26(35)30-17-9-16(11-28-12-17)21-10-19-22(13-29-21)33-34-24(19)25-31-20-6-4-5-18(23(20)32-25)15-7-8-36-14-15/h4-14H,1-3H3,(H,30,35)/b25-24+
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US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346316
PNG
(US10202377, Compound 271)
Show SMILES O=C(Nc1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1ccsc1)c1ccccc1
Show InChI InChI=1S/C29H17N7OS/c37-29(17-5-2-1-3-6-17)32-20-11-19(13-30-14-20)24-12-22-25(15-31-24)35-36-27(22)28-33-23-8-4-7-21(26(23)34-28)18-9-10-38-16-18/h1-16H,(H,32,37)/b28-27+
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US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346317
PNG
(US10202377, Compound 277)
Show SMILES CCCC(=O)Nc1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1ccsc1
Show InChI InChI=1S/C26H19N7OS/c1-2-4-23(34)29-17-9-16(11-27-12-17)21-10-19-22(13-28-21)32-33-25(19)26-30-20-6-3-5-18(24(20)31-26)15-7-8-35-14-15/h3,5-14H,2,4H2,1H3,(H,29,34)/b26-25+
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US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346319
PNG
(US10202377, Compound 283)
Show SMILES C(NCc1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1ccsc1)c1ccccc1
Show InChI InChI=1S/C30H21N7S/c1-2-5-19(6-3-1)13-31-14-20-11-22(16-32-15-20)26-12-24-27(17-33-26)36-37-29(24)30-34-25-8-4-7-23(28(25)35-30)21-9-10-38-18-21/h1-12,15-18,31H,13-14H2/b30-29+
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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346320
PNG
(US10202377, Compound 288)
Show SMILES CC(C)CC(=O)Nc1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1ccoc1
Show InChI InChI=1S/C27H21N7O2/c1-15(2)8-24(35)30-18-9-17(11-28-12-18)22-10-20-23(13-29-22)33-34-26(20)27-31-21-5-3-4-19(25(21)32-27)16-6-7-36-14-16/h3-7,9-15H,8H2,1-2H3,(H,30,35)/b27-26+
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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346321
PNG
(US10202377, Compound 292)
Show SMILES CCNCc1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1ccoc1
Show InChI InChI=1S/C25H19N7O/c1-2-26-10-15-8-17(12-27-11-15)21-9-19-22(13-28-21)31-32-24(19)25-29-20-5-3-4-18(23(20)30-25)16-6-7-33-14-16/h3-9,11-14,26H,2,10H2,1H3/b25-24+
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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346322
PNG
(US10202377, Compound 294)
Show SMILES CC(C)(C)C(=O)Nc1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1ccoc1
Show InChI InChI=1S/C27H21N7O2/c1-27(2,3)26(35)30-17-9-16(11-28-12-17)21-10-19-22(13-29-21)33-34-24(19)25-31-20-6-4-5-18(23(20)32-25)15-7-8-36-14-15/h4-14H,1-3H3,(H,30,35)/b25-24+
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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346324
PNG
(US10202377, Compound 298)
Show SMILES CC(C)Nc1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1ccoc1
Show InChI InChI=1S/C25H19N7O/c1-14(2)28-17-8-16(10-26-11-17)21-9-19-22(12-27-21)31-32-24(19)25-29-20-5-3-4-18(23(20)30-25)15-6-7-33-13-15/h3-14,28H,1-2H3/b25-24+
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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346333
PNG
(US10202377, Compound 325)
Show SMILES CN(C)Cc1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1cccs1
Show InChI InChI=1S/C25H19N7S/c1-32(2)14-15-9-16(12-26-11-15)20-10-18-21(13-27-20)30-31-24(18)25-28-19-6-3-5-17(23(19)29-25)22-7-4-8-33-22/h3-13H,14H2,1-2H3/b25-24+
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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346336
PNG
(US10202377, Compound 337)
Show SMILES FC1(F)CCN(Cc2cncc(c2)-c2cc3c(n[nH]c3cn2)-c2nc3c(cccc3[nH]2)-c2cccs2)C1
Show InChI InChI=1S/C27H19F2N7S/c28-27(29)6-7-36(15-27)14-16-9-17(12-30-11-16)21-10-19-22(13-31-21)34-35-25(19)26-32-20-4-1-3-18(24(20)33-26)23-5-2-8-37-23/h1-5,8-13H,6-7,14-15H2/b26-25+
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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346341
PNG
(US10202377, Compound 367)
Show SMILES Cc1ccc(s1)-c1cccc2[nH]c(nc12)-c1n[nH]c2cnc(cc12)-c1cncc(N)c1
Show InChI InChI=1S/C23H15N7S/c1-12-5-6-20(31-12)15-3-2-4-17-21(15)28-23(27-17)22-16-8-18(26-11-19(16)29-30-22)13-7-14(24)10-25-9-13/h2-11H,24H2,1H3/b23-22+
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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346343
PNG
(US10202377, Compound 379)
Show SMILES Cc1ccc(s1)-c1cccc2[nH]c(nc12)-c1n[nH]c2cnc(cc12)-c1cncc(CN2CCCCC2)c1
Show InChI InChI=1S/C29H25N7S/c1-18-8-9-26(37-18)21-6-5-7-23-27(21)33-29(32-23)28-22-13-24(31-16-25(22)34-35-28)20-12-19(14-30-15-20)17-36-10-3-2-4-11-36/h5-9,12-16H,2-4,10-11,17H2,1H3/b29-28+
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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346351
PNG
(US10202377, Compound 421)
Show SMILES Cc1ccncc1-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1cc(F)cc(CNS(C)(=O)=O)c1
Show InChI InChI=1S/C27H20FN7O2S/c1-15-6-7-29-13-21(15)23-11-20-24(14-30-23)34-35-26(20)27-32-22-5-3-4-19(25(22)33-27)17-8-16(9-18(28)10-17)12-31-38(2,36)37/h3-11,13-14,31H,12H2,1-2H3/b27-26+
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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346353
PNG
(US10202377, Compound 427)
Show SMILES CS(=O)(=O)NCc1cc(F)cc(c1)-c1cccc2[nH]c(nc12)-c1n[nH]c2cnc(cc12)-c1cncc(NC(=O)c2ccccc2)c1
Show InChI InChI=1S/C33H23FN8O3S/c1-46(44,45)37-15-19-10-21(12-23(34)11-19)25-8-5-9-27-30(25)40-32(39-27)31-26-14-28(36-18-29(26)41-42-31)22-13-24(17-35-16-22)38-33(43)20-6-3-2-4-7-20/h2-14,16-18,37H,15H2,1H3,(H,38,43)/b32-31+
PDB

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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346354
PNG
(US10202377, Compound 433)
Show SMILES CCCC(=O)Nc1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1cc(F)cc(CNS(C)(=O)=O)c1
Show InChI InChI=1S/C30H25FN8O3S/c1-3-5-27(40)35-21-11-19(14-32-15-21)25-12-23-26(16-33-25)38-39-29(23)30-36-24-7-4-6-22(28(24)37-30)18-8-17(9-20(31)10-18)13-34-43(2,41)42/h4,6-12,14-16,34H,3,5,13H2,1-2H3,(H,35,40)/b30-29+
PDB

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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346356
PNG
(US10202377, Compound 439)
Show SMILES CS(=O)(=O)NCc1cc(F)cc(c1)-c1cccc2[nH]c(nc12)-c1n[nH]c2cnc(cc12)-c1cncc(CNCc2ccccc2)c1
Show InChI InChI=1S/C34H27FN8O2S/c1-46(44,45)39-18-22-10-24(13-26(35)12-22)27-8-5-9-29-32(27)41-34(40-29)33-28-14-30(38-20-31(28)42-43-33)25-11-23(17-37-19-25)16-36-15-21-6-3-2-4-7-21/h2-14,17,19-20,36,39H,15-16,18H2,1H3/b34-33+
PDB

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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346357
PNG
(US10202377, Compound 442)
Show SMILES CS(=O)(=O)NCc1cc(F)cc(c1)-c1cccc2[nH]c(nc12)-c1n[nH]c2cnc(cc12)-c1cncnc1
Show InChI InChI=1S/C25H17FN8O2S/c1-37(35,36)30-9-14-5-15(7-17(26)6-14)18-3-2-4-20-23(18)32-25(31-20)24-19-8-21(16-10-27-13-28-11-16)29-12-22(19)33-34-24/h2-8,10-13,30H,9H2,1H3/b25-24+
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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346358
PNG
(US10202377, Compound 448)
Show SMILES CCNCc1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1cc(F)cc(NCCN(C)C)c1
Show InChI InChI=1S/C31H30FN9/c1-4-33-15-19-10-21(17-34-16-19)27-14-25-28(18-36-27)39-40-30(25)31-37-26-7-5-6-24(29(26)38-31)20-11-22(32)13-23(12-20)35-8-9-41(2)3/h5-7,10-14,16-18,33,35H,4,8-9,15H2,1-3H3/b31-30+
PDB

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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346365
PNG
(US10202377, Compound 939)
Show SMILES Fc1cccc(c1)-c1cccc2[nH]c(nc12)-c1n[nH]c2cnc(cc12)-c1cn[nH]c1
PDB

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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346379
PNG
(US10202377, Compound 953)
Show SMILES Fc1cccc(c1)-c1cccc2[nH]c(nc12)-c1n[nH]c2cnc(cc12)-c1ccccn1
Show InChI InChI=1S/C24H13FN6/c25-15-6-3-5-14(11-15)16-7-4-9-19-22(16)29-24(28-19)23-17-12-20(18-8-1-2-10-26-18)27-13-21(17)30-31-23/h1-13H/b24-23+
PDB

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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346271
PNG
(US10202377, Compound 13)
Show SMILES CN(C)Cc1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1cccc(F)c1
Show InChI InChI=1S/C27H20FN7/c1-35(2)15-16-9-18(13-29-12-16)23-11-21-24(14-30-23)33-34-26(21)27-31-22-8-4-7-20(25(22)32-27)17-5-3-6-19(28)10-17/h3-14H,15H2,1-2H3/b27-26+
PDB

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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346272
PNG
(US10202377, Compound 20)
Show SMILES Fc1cccc(c1)-c1cccc2[nH]c(nc12)-c1n[nH]c2cnc(cc12)-c1cncc(NC(=O)C2CCC2)c1
Show InChI InChI=1S/C29H20FN7O/c30-19-7-2-6-17(10-19)21-8-3-9-23-26(21)35-28(34-23)27-22-12-24(32-15-25(22)36-37-27)18-11-20(14-31-13-18)33-29(38)16-4-1-5-16/h2-3,6-16H,1,4-5H2,(H,33,38)/b28-27+
PDB

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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50238070
PNG
(CHEMBL4069101)
Show SMILES Cc1cnc(cc1Nc1ccnc2cn(CC(N)=O)nc12)-c1cc(Cl)ccc1F
Show InChI InChI=1S/C20H16ClFN6O/c1-11-8-25-17(13-6-12(21)2-3-14(13)22)7-16(11)26-15-4-5-24-18-9-28(10-19(23)29)27-20(15)18/h2-9H,10H2,1H3,(H2,23,29)(H,25,26)
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Takeda California

Curated by ChEMBL


Assay Description
Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lacta...


Bioorg Med Chem Lett 27: 1955-1961 (2017)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346342
PNG
(US10202377, Compound 373)
Show SMILES CC(C)C(=O)Nc1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1ccc(C)s1
Show InChI InChI=1S/C27H21N7OS/c1-14(2)27(35)30-17-9-16(11-28-12-17)21-10-19-22(13-29-21)33-34-25(19)26-31-20-6-4-5-18(24(20)32-26)23-8-7-15(3)36-23/h4-14H,1-3H3,(H,30,35)/b26-25+
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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50238095
PNG
(CHEMBL4082868)
Show SMILES CCn1cc2nccc(Nc3cc(ncc3C)-c3cc(C)ccc3F)c2n1
Show InChI InChI=1S/C21H20FN5/c1-4-27-12-20-21(26-27)17(7-8-23-20)25-18-10-19(24-11-14(18)3)15-9-13(2)5-6-16(15)22/h5-12H,4H2,1-3H3,(H,24,25)
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Takeda California

Curated by ChEMBL


Assay Description
Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lacta...


Bioorg Med Chem Lett 27: 1955-1961 (2017)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346270
PNG
(US10202377, Compound 7)
Show SMILES CN(C)c1cncc(c1)-c1cc2c(n[nH]c2cn1)-c1nc2c(cccc2[nH]1)-c1cccc(F)c1
Show InChI InChI=1S/C26H18FN7/c1-34(2)18-10-16(12-28-13-18)22-11-20-23(14-29-22)32-33-25(20)26-30-21-8-4-7-19(24(21)31-26)15-5-3-6-17(27)9-15/h3-14H,1-2H3/b26-25+
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n/an/an/an/a 17n/an/an/an/a



Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM21513
PNG
(7-[3-(1-methylpyrrolidin-2-yl)propoxy]-4-[2-(pyrid...)
Show SMILES CN1CCCC1CCCOc1ccc2c(ccnc2c1)-c1c2CCCn2nc1-c1ccccn1
Show InChI InChI=1S/C28H31N5O/c1-32-16-4-7-20(32)8-6-18-34-21-11-12-22-23(13-15-30-25(22)19-21)27-26-10-5-17-33(26)31-28(27)24-9-2-3-14-29-24/h2-3,9,11-15,19-20H,4-8,10,16-18H2,1H3
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n/an/a 72n/a 17n/an/a7.530



Lilly Research Laboratories



Assay Description
The kinase activity was assayed by the autophosphorylation reaction of ALK5 (T204D) in the presence of 4 uM ATP and [33P]-gamma-ATP. After incubation...


J Med Chem 51: 2302-2306 (2008)


Article DOI: 10.1021/jm701199p
BindingDB Entry DOI: 10.7270/Q2G15Z4K
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM35941
PNG
(4-pyridinoxy-2-anilinopyridine-based compound, 5)
Show SMILES COc1cc(Nc2cc(Oc3ccc(C)nc3-c3ccccn3)ccn2)cc(OC)c1OC
Show InChI InChI=1S/C25H24N4O4/c1-16-8-9-20(24(28-16)19-7-5-6-11-26-19)33-18-10-12-27-23(15-18)29-17-13-21(30-2)25(32-4)22(14-17)31-3/h5-15H,1-4H3,(H,27,29)
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n/an/a 13n/a 20n/an/a7.423



AstraZeneca



Assay Description
A fluorescence polarization assay was used to assess the ALK5 binding capacity and biochemical activity of compounds. ALK5 protein was added to each ...


J Med Chem 52: 7901-5 (2009)


Article DOI: 10.1021/jm900807w
BindingDB Entry DOI: 10.7270/Q2KS6PXG
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50238056
PNG
(CHEMBL4060987)
Show SMILES CNC(=O)n1ncc2nccc(Nc3ccnc(c3)-c3cc(F)ccc3F)c12
Show InChI InChI=1S/C19H14F2N6O/c1-22-19(28)27-18-15(5-7-24-17(18)10-25-27)26-12-4-6-23-16(9-12)13-8-11(20)2-3-14(13)21/h2-10H,1H3,(H,22,28)(H,23,24,26)
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n/an/an/an/a 20n/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lacta...


Bioorg Med Chem Lett 27: 1955-1961 (2017)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50238058
PNG
(CHEMBL4087735)
Show SMILES Cc1ccc(F)c(c1)-c1cc(Nc2ccnc3cnn(CCO)c23)c(C)cn1
Show InChI InChI=1S/C21H20FN5O/c1-13-3-4-16(22)15(9-13)19-10-18(14(2)11-24-19)26-17-5-6-23-20-12-25-27(7-8-28)21(17)20/h3-6,9-12,28H,7-8H2,1-2H3,(H,23,24,26)
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Takeda California

Curated by ChEMBL


Assay Description
Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lacta...


Bioorg Med Chem Lett 27: 1955-1961 (2017)

More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM346345
PNG
(US10202377, Compound 385)
Show SMILES Cc1ccc(s1)-c1cccc2[nH]c(nc12)-c1n[nH]c2cnc(cc12)-c1cncc(NC(=O)C2CCCC2)c1
Show InChI InChI=1S/C29H23N7OS/c1-16-9-10-25(38-16)20-7-4-8-22-26(20)34-28(33-22)27-21-12-23(31-15-24(21)35-36-27)18-11-19(14-30-13-18)32-29(37)17-5-2-3-6-17/h4,7-15,17H,2-3,5-6H2,1H3,(H,32,37)/b28-27+
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Samumed, LLC

US Patent


Assay Description
Compound Screening: Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:2, 11-point d...


US Patent US10202377 (2019)

More data for this
Ligand-Target Pair
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