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Compile Data Set for Download or QSAR

Found 124 hits of kd data for polymerid = 4371   
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)
BDBM50326053
PNG
(CHEMBL608533 | PKC-412)
Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1
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n/an/an/a>1n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 26: 127-32 (2008)

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


(Homo sapiens)
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/an/a 2n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 26: 127-32 (2008)

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


(Homo sapiens)
BDBM21492
PNG
(4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline | CH...)
Show SMILES c1[nH]nc(c1-c1ccnc2ccccc12)-c1ccccn1
Show InChI InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)
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n/an/an/a 5n/an/an/an/an/a



Biogen Inc

Curated by ChEMBL


Assay Description
Dissociation constant for TGF-beta receptor type I


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TGF-beta receptor type I


(Homo sapiens)
BDBM36409
PNG
(2-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin...)
Show SMILES CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc12
Show InChI InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19)
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n/an/an/a 100n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM50308060
PNG
(16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...)
Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
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n/an/an/a 120n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM50308060
PNG
(16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...)
Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
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n/an/an/a 120n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to TGFBR1


Blood 114: 2984-92 (2009)

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


(Homo sapiens)
BDBM50110208
PNG
(4-(4-(benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1...)
Show SMILES NC(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc2OCOc2c1)-c1ccccn1
Show InChI InChI=1S/C22H16N4O3/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-11H,12H2,(H2,23,27)(H,25,26)
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n/an/an/a 170n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 26: 127-32 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TGF-beta receptor type I


(Homo sapiens)
BDBM50242742
PNG
(5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL...)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
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n/an/an/a 190n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/an/a 230n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/an/a 230n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 26: 127-32 (2008)

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


(Homo sapiens)
BDBM50311017
PNG
(CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...)
Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)
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US Patent
n/an/a 205 670n/an/an/an/an/a



GILEAD SCIENCES, INC.

US Patent


Assay Description
Biochemical binding assays (DiscoveRx) and in vitro enzyme inhibition assays (LanthaScreen, Life Technologies) were conducted to determine the bindin...


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


(Homo sapiens)
BDBM50306682
PNG
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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n/an/an/a 1.00E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM50355499
PNG
(CHEMBL1908395 | CHEMBL1908842)
Show SMILES CN(C)CC(=O)N1CCC(CC1)c1ccc(NC(=O)c2ncc([nH]2)C#N)c(c1)C1=CCCCC1
Show InChI InChI=1S/C26H32N6O2/c1-31(2)17-24(33)32-12-10-18(11-13-32)20-8-9-23(22(14-20)19-6-4-3-5-7-19)30-26(34)25-28-16-21(15-27)29-25/h6,8-9,14,16,18H,3-5,7,10-13,17H2,1-2H3,(H,28,29)(H,30,34)
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n/an/an/a 1.10E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM6568
PNG
(6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfa...)
Show SMILES CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
Show InChI InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
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n/an/an/a 1.50E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM50331096
PNG
(4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-6-methoxy-7...)
Show SMILES COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
Show InChI InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3
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n/an/an/a 1.70E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/an/a 2.00E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM60665
PNG
(BDBM50249542 | US9145414, R406 | US9212178, R406)
Show SMILES COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC
Show InChI InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)
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n/an/an/a 2.60E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM50026612
PNG
(BIBF-1120 | NINTEDANIB | Nintedanib | Vargatef)
Show SMILES COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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n/an/an/a 4.20E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM25628
PNG
(2-{4-[(1Z)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5...)
Show SMILES OCCn1cc(c(n1)-c1ccncc1)-c1ccc2C(CCc2c1)N=O
Show InChI InChI=1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,18,24H,2,4,9-10H2
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n/an/an/a 4.90E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/an/a 7.10E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 26: 127-32 (2008)

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


(Homo sapiens)
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/an/a 7.10E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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n/an/an/a 8.40E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | N-{4-[(3-ch...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/an/a 9.60E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 26: 127-32 (2008)

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


(Homo sapiens)
BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | N-{4-[(3-ch...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/an/a 9.60E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM50326053
PNG
(CHEMBL608533 | PKC-412)
Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to TGFBR1


Blood 114: 2984-92 (2009)

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


(Homo sapiens)
BDBM50326053
PNG
(CHEMBL608533 | PKC-412)
Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM50300690
PNG
(CHEMBL576982 | N-(5-tert-Butyl-isoxazol-3-yl)-N'-{...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1
Show InChI InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to TGFBR1


Blood 114: 2984-92 (2009)

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


(Homo sapiens)
BDBM50326054
PNG
(CHEMBL1240703)
Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4[C@H](O)NC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Show InChI InChI=1S/C35H30N4O5/c1-35-31(43-3)23(37(2)34(42)18-11-5-4-6-12-18)17-24(44-35)38-21-15-9-7-13-19(21)25-27-28(33(41)36-32(27)40)26-20-14-8-10-16-22(20)39(35)30(26)29(25)38/h4-16,23-24,31,33,41H,17H2,1-3H3,(H,36,40)/t23-,24-,31-,33+,35+/m1/s1
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to TGFBR1


Blood 114: 2984-92 (2009)

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


(Homo sapiens)
BDBM13535
PNG
(4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin...)
Show SMILES COc1cc2c(ncnc2cc1OCCCN1CCCCC1)N1CCN(CC1)C(=O)Nc1ccc(OC(C)C)cc1
Show InChI InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to TGFBR1


Blood 114: 2984-92 (2009)

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


(Homo sapiens)
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to TGFBR1


Blood 114: 2984-92 (2009)

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


(Homo sapiens)
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to TGFBR1


Blood 114: 2984-92 (2009)

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


(Homo sapiens)
BDBM25013
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S...)
Show SMILES CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N
Show InChI InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM50355495
PNG
(CHEMBL1908391)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nc(cs3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)
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Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM50355496
PNG
(CHEMBL1908397)
Show SMILES O=C(N1CCNCC1)c1ccc(\C=C\c2n[nH]c3ccccc23)cc1
Show InChI InChI=1S/C20H20N4O/c25-20(24-13-11-21-12-14-24)16-8-5-15(6-9-16)7-10-19-17-3-1-2-4-18(17)22-23-19/h1-10,21H,11-14H2,(H,22,23)/b10-7+
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Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM15138
PNG
(5-indazolyl pyridine 11g | 5-{5-[(2S)-2-amino-3-ph...)
Show SMILES Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccccc2)c1
Show InChI InChI=1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/t19-/m0/s1
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM21
PNG
(6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-...)
Show SMILES COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
Show InChI InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
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Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM27817
PNG
(2-{[2-({1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-...)
Show SMILES CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3N(CCc3cc2OC)C(=O)CN(C)C)nc2[nH]ccc12
Show InChI InChI=1S/C27H29FN8O3/c1-29-26(38)23-17(28)6-5-7-18(23)31-25-16-8-10-30-24(16)33-27(34-25)32-19-13-20-15(12-21(19)39-4)9-11-36(20)22(37)14-35(2)3/h5-8,10,12-13H,9,11,14H2,1-4H3,(H,29,38)(H3,30,31,32,33,34)
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Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM50128285
PNG
(3-(1-Methyl-1H-indol-3-yl)-4-[1-(1-pyridin-2-ylmet...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cn(C3CCN(Cc4ccccn4)CC3)c3ccccc23)c2ccccc12
Show InChI InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM50300690
PNG
(CHEMBL576982 | N-(5-tert-Butyl-isoxazol-3-yl)-N'-{...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1
Show InChI InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)
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Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM17055
PNG
((18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-tr...)
Show SMILES CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc21
Show InChI InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
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Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM50355494
PNG
(CHEMBL1908396)
Show SMILES COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
Show InChI InChI=1S/C24H24N4O5S/c1-14(23-26-9-10-34-23)27-24(29)28-17-6-5-15(11-20(17)30-2)33-19-7-8-25-18-13-22(32-4)21(31-3)12-16(18)19/h5-14H,1-4H3,(H2,27,28,29)
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Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM50161957
PNG
(4-Dimethylamino-but-2-enoic acid {4-[3-chloro-4-(p...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
Show InChI InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
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Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM32362
PNG
(5-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]m...)
Show SMILES COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
Show InChI InChI=1S/C20H22N4O3/c1-25-16-6-3-13(4-7-16)12-27-17-8-5-14(10-18(17)26-2)9-15-11-23-20(22)24-19(15)21/h3-8,10-11H,9,12H2,1-2H3,(H4,21,22,23,24)
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Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM50309910
PNG
(CHEMBL608154 | ML-120B | N-(6-chloro-7-methoxy-9H-...)
Show SMILES COc1c(Cl)cc2c3ccncc3[nH]c2c1NC(=O)c1cccnc1C
Show InChI InChI=1S/C19H15ClN4O2/c1-10-11(4-3-6-22-10)19(25)24-17-16-13(8-14(20)18(17)26-2)12-5-7-21-9-15(12)23-16/h3-9,23H,1-2H3,(H,24,25)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM25045
PNG
(3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin...)
Show SMILES Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
Show InChI InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

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


(Homo sapiens)
BDBM60589
PNG
(6-{[6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4...)
Show SMILES Cn1cc(cn1)-c1ccc2nnc(Sc3ccc4ncccc4c3)n2n1
Show InChI InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
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n/an/an/a>1.00E+4n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TGFBR1 kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
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