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Compile Data Set for Download or QSAR

Found 415 hits with Last Name = 'kramer' and Initial = 'jb'   
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
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM190273
PNG
(US9180116, 21C)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1CC(F)(F)C(=O)N1CCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C21H27F2NO4/c1-2-3-4-5-18(25)11-10-17-14-21(22,23)20(28)24(17)13-12-15-6-8-16(9-7-15)19(26)27/h6-11,17-18,25H,2-5,12-14H2,1H3,(H,26,27)/b11-10+/t17-,18-/m0/s1
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0.0820n/a 0.220n/an/an/an/a6.0n/a



Cayman Chemical Company, Inc.

US Patent


Assay Description
Assay Volume and Format:200 μl in 96-well plateCell membrane homogenates (20 μg protein) are incubated for 120 min at 22 C. with 0.5 nM [3...


US Patent US9180116 (2015)


BindingDB Entry DOI: 10.7270/Q2QC029S
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM190282
PNG
(US9180116, 33C)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(s1)C(O)=O
Show InChI InChI=1S/C20H27F2NO4S/c1-2-3-4-6-15(24)9-8-14-13-20(21,22)19(27)23(14)12-5-7-16-10-11-17(28-16)18(25)26/h8-11,14-15,24H,2-7,12-13H2,1H3,(H,25,26)/b9-8+/t14-,15-/m0/s1
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0.100n/a 0.280n/an/an/an/a6.0n/a



Cayman Chemical Company, Inc.

US Patent


Assay Description
Assay Volume and Format:200 μl in 96-well plateCell membrane homogenates (20 μg protein) are incubated for 120 min at 22 C. with 0.5 nM [3...


US Patent US9180116 (2015)


BindingDB Entry DOI: 10.7270/Q2QC029S
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM190272
PNG
(US9180116, 12D)
Show SMILES CCC#CC[C@H](C)[C@H](O)\C=C\[C@H]1CC(F)(F)C(=O)N1CCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H27F2NO4/c1-3-4-5-6-16(2)20(27)12-11-19-15-23(24,25)22(30)26(19)14-13-17-7-9-18(10-8-17)21(28)29/h7-12,16,19-20,27H,3,6,13-15H2,1-2H3,(H,28,29)/b12-11+/t16-,19-,20+/m0/s1
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0.120n/a 0.320n/an/an/an/a6.0n/a



Cayman Chemical Company, Inc.

US Patent


Assay Description
Assay Volume and Format:200 μl in 96-well plateCell membrane homogenates (20 μg protein) are incubated for 120 min at 22 C. with 0.5 nM [3...


US Patent US9180116 (2015)


BindingDB Entry DOI: 10.7270/Q2QC029S
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50101822
PNG
((Z)-7-[(1R,2R,3R)-3-Hydroxy-2-((E)-(R)-3-hydroxy-o...)
Show SMILES CCCCC[C@@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17-,19-/m1/s1
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0.140n/a 0.380n/an/an/an/a6.0n/a



Cayman Chemical Company, Inc.

US Patent


Assay Description
Assay Volume and Format:200 μl in 96-well plateCell membrane homogenates (20 μg protein) are incubated for 120 min at 22 C. with 0.5 nM [3...


US Patent US9180116 (2015)


BindingDB Entry DOI: 10.7270/Q2QC029S
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM190270
PNG
(US9180116, 9C)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1CC(F)(F)C(=O)N1CCCCCCC(O)=O
Show InChI InChI=1S/C19H31F2NO4/c1-2-3-6-9-16(23)12-11-15-14-19(20,21)18(26)22(15)13-8-5-4-7-10-17(24)25/h11-12,15-16,23H,2-10,13-14H2,1H3,(H,24,25)/b12-11+/t15-,16-/m0/s1
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0.210n/a 0.570n/an/an/an/a6.0n/a



Cayman Chemical Company, Inc.

US Patent


Assay Description
Assay Volume and Format:200 μl in 96-well plateCell membrane homogenates (20 μg protein) are incubated for 120 min at 22 C. with 0.5 nM [3...


US Patent US9180116 (2015)


BindingDB Entry DOI: 10.7270/Q2QC029S
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM190275
PNG
(US9180116, 28C | US9180116, 28H)
Show SMILES C[C@@H](CCCc1ccccc1)[C@H](O)\C=C\[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(s1)C(O)=O
Show InChI InChI=1S/C26H31F2NO4S/c1-18(7-5-10-19-8-3-2-4-9-19)22(30)14-12-20-17-26(27,28)25(33)29(20)16-6-11-21-13-15-23(34-21)24(31)32/h2-4,8-9,12-15,18,20,22,30H,5-7,10-11,16-17H2,1H3,(H,31,32)/b14-12+/t18-,20-,22+/m0/s1
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0.280n/a 0.740n/an/an/an/a6.0n/a



Cayman Chemical Company, Inc.

US Patent


Assay Description
Assay Volume and Format:200 μl in 96-well plateCell membrane homogenates (20 μg protein) are incubated for 120 min at 22 C. with 0.5 nM [3...


US Patent US9180116 (2015)


BindingDB Entry DOI: 10.7270/Q2QC029S
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM190267
PNG
(US9180116, 1F)
Show SMILES CC#CC[C@H](C)[C@H](O)\C=C\[C@H]1CC(F)(F)C(=O)N1CCCCCCC(O)=O
Show InChI InChI=1S/C20H29F2NO4/c1-3-4-9-15(2)17(24)12-11-16-14-20(21,22)19(27)23(16)13-8-6-5-7-10-18(25)26/h11-12,15-17,24H,5-10,13-14H2,1-2H3,(H,25,26)/b12-11+/t15-,16-,17+/m0/s1
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0.440n/a 1.20n/an/an/an/a6.0n/a



Cayman Chemical Company, Inc.

US Patent


Assay Description
Assay Volume and Format:200 μl in 96-well plateCell membrane homogenates (20 μg protein) are incubated for 120 min at 22 C. with 0.5 nM [3...


US Patent US9180116 (2015)


BindingDB Entry DOI: 10.7270/Q2QC029S
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM190268
PNG
(US9180116, 2C)
Show SMILES CCC#CC[C@H](C)[C@H](O)\C=C\[C@H]1CC(F)(F)C(=O)N1CCCCCCC(O)=O
Show InChI InChI=1S/C21H31F2NO4/c1-3-4-7-10-16(2)18(25)13-12-17-15-21(22,23)20(28)24(17)14-9-6-5-8-11-19(26)27/h12-13,16-18,25H,3,5-6,8-11,14-15H2,1-2H3,(H,26,27)/b13-12+/t16-,17-,18+/m0/s1
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0.490n/a 1.30n/an/an/an/a6.0n/a



Cayman Chemical Company, Inc.

US Patent


Assay Description
Assay Volume and Format:200 μl in 96-well plateCell membrane homogenates (20 μg protein) are incubated for 120 min at 22 C. with 0.5 nM [3...


US Patent US9180116 (2015)


BindingDB Entry DOI: 10.7270/Q2QC029S
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM190269
PNG
(US9180116, 6D)
Show SMILES C[C@@H](CCCc1ccccc1)[C@H](O)\C=C\[C@H]1CC(F)(F)C(=O)N1CCCCCCC(O)=O
Show InChI InChI=1S/C25H35F2NO4/c1-19(10-9-13-20-11-5-4-6-12-20)22(29)16-15-21-18-25(26,27)24(32)28(21)17-8-3-2-7-14-23(30)31/h4-6,11-12,15-16,19,21-22,29H,2-3,7-10,13-14,17-18H2,1H3,(H,30,31)/b16-15+/t19-,21-,22+/m0/s1
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0.890n/a 2.40n/an/an/an/a6.0n/a



Cayman Chemical Company, Inc.

US Patent


Assay Description
Assay Volume and Format:200 μl in 96-well plateCell membrane homogenates (20 μg protein) are incubated for 120 min at 22 C. with 0.5 nM [3...


US Patent US9180116 (2015)


BindingDB Entry DOI: 10.7270/Q2QC029S
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM190274
PNG
(US9180116, 24D)
Show SMILES CCC#CC[C@H](C)[C@H](O)\C=C\[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(s1)C(O)=O
Show InChI InChI=1S/C22H27F2NO4S/c1-3-4-5-7-15(2)18(26)11-9-16-14-22(23,24)21(29)25(16)13-6-8-17-10-12-19(30-17)20(27)28/h9-12,15-16,18,26H,3,6-8,13-14H2,1-2H3,(H,27,28)/b11-9+/t15-,16-,18+/m0/s1
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1.20n/a 3.30n/an/an/an/a6.0n/a



Cayman Chemical Company, Inc.

US Patent


Assay Description
Assay Volume and Format:200 μl in 96-well plateCell membrane homogenates (20 μg protein) are incubated for 120 min at 22 C. with 0.5 nM [3...


US Patent US9180116 (2015)


BindingDB Entry DOI: 10.7270/Q2QC029S
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM190271
PNG
(US9180116, 10C)
Show SMILES O[C@@H](CCCCc1ccccc1)\C=C\[C@H]1CC(F)(F)C(=O)N1CCCCCCC(O)=O
Show InChI InChI=1S/C24H33F2NO4/c25-24(26)18-20(27(23(24)31)17-9-2-1-6-14-22(29)30)15-16-21(28)13-8-7-12-19-10-4-3-5-11-19/h3-5,10-11,15-16,20-21,28H,1-2,6-9,12-14,17-18H2,(H,29,30)/b16-15+/t20-,21-/m0/s1
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1.80n/a 4.90n/an/an/an/a6.0n/a



Cayman Chemical Company, Inc.

US Patent


Assay Description
Assay Volume and Format:200 μl in 96-well plateCell membrane homogenates (20 μg protein) are incubated for 120 min at 22 C. with 0.5 nM [3...


US Patent US9180116 (2015)


BindingDB Entry DOI: 10.7270/Q2QC029S
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50382322
PNG
(CHEMBL2024689)
Show SMILES CCc1cc(-c2ccc3ncn(C)c(=O)c3c2)n(n1)-c1cccc(C)n1
Show InChI InChI=1S/C20H19N5O/c1-4-15-11-18(25(23-15)19-7-5-6-13(2)22-19)14-8-9-17-16(10-14)20(26)24(3)12-21-17/h5-12H,4H2,1-3H3
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK5


Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50382321
PNG
(CHEMBL2024688)
Show SMILES Cc1cnn(c1-c1ccc2nc[nH]c(=O)c2c1)-c1cccc(C)n1
Show InChI InChI=1S/C18H15N5O/c1-11-9-21-23(16-5-3-4-12(2)22-16)17(11)13-6-7-15-14(8-13)18(24)20-10-19-15/h3-10H,1-2H3,(H,19,20,24)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK5


Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50382324
PNG
(CHEMBL2024691)
Show SMILES CCc1cnn(c1-c1ccc2nc[nH]c(=O)c2c1)-c1cccc(C)n1
Show InChI InChI=1S/C19H17N5O/c1-3-13-10-22-24(17-6-4-5-12(2)23-17)18(13)14-7-8-16-15(9-14)19(25)21-11-20-16/h4-11H,3H2,1-2H3,(H,20,21,25)
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK5


Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50382320
PNG
(CHEMBL2024687)
Show SMILES Cc1cc(-c2ccc3ncn(C)c(=O)c3c2)n(n1)-c1cccc(C)n1
Show InChI InChI=1S/C19H17N5O/c1-12-5-4-6-18(21-12)24-17(9-13(2)22-24)14-7-8-16-15(10-14)19(25)23(3)11-20-16/h4-11H,1-3H3
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK5


Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50382318
PNG
(CHEMBL2024685)
Show SMILES Cc1cccc(n1)-n1nccc1-c1ccc2ncn(C=C)c(=O)c2c1
Show InChI InChI=1S/C19H15N5O/c1-3-23-12-20-16-8-7-14(11-15(16)19(23)25)17-9-10-21-24(17)18-6-4-5-13(2)22-18/h3-12H,1H2,2H3
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK5


Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50382319
PNG
(CHEMBL2024686)
Show SMILES Cc1cnn(c1-c1ccc2ncn(C)c(=O)c2c1)-c1cccc(C)n1
Show InChI InChI=1S/C19H17N5O/c1-12-10-21-24(17-6-4-5-13(2)22-17)18(12)14-7-8-16-15(9-14)19(25)23(3)11-20-16/h4-11H,1-3H3
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK5


Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM179403
PNG
(US9126973, 8)
Show SMILES Fc1cccc(c1)-c1ncc([nH]1)-c1cnc(nc1)-c1ccccc1
Show InChI InChI=1S/C19H13FN4/c20-16-8-4-7-14(9-16)19-23-12-17(24-19)15-10-21-18(22-11-15)13-5-2-1-3-6-13/h1-12H,(H,23,24)
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n/an/a 4n/an/an/an/a8.025



CAYMAN CHEMICAL COMPANY, INCORPORATED

US Patent


Assay Description
The assay is carried out by the following steps: 1. Inhibitor screening is performed in 100 mM Tris-HCl, pH 8.0 containing 1 mM GSH, 1 mM MgCl.sub.2,...


US Patent US9126973 (2015)


BindingDB Entry DOI: 10.7270/Q2930RZ3
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM172452
PNG
(US9090625, 4 | US9260450, 4)
Show SMILES CCc1cnn(c1-c1cc2cnccc2s1)-c1cccc(C)n1
Show InChI InChI=1S/C18H16N4S/c1-3-13-11-20-22(17-6-4-5-12(2)21-17)18(13)16-9-14-10-19-8-7-15(14)23-16/h4-11H,3H2,1-2H3
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n/an/a 4.33n/an/an/an/an/an/a



THESAN PHARMACEUTICALS, INC.

US Patent


Assay Description
Pharmacol 2002, 62 58-62) The compounds named in the specified Examples were tested as follows for inhibition of ALK-5 autophosphorylation activity a...


US Patent US9090625 (2015)


BindingDB Entry DOI: 10.7270/Q2BG2MRM
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM172452
PNG
(US9090625, 4 | US9260450, 4)
Show SMILES CCc1cnn(c1-c1cc2cnccc2s1)-c1cccc(C)n1
Show InChI InChI=1S/C18H16N4S/c1-3-13-11-20-22(17-6-4-5-12(2)21-17)18(13)16-9-14-10-19-8-7-15(14)23-16/h4-11H,3H2,1-2H3
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n/an/a 4.33n/an/an/an/a7.64



THESAN PHARMACEUTICALS, INC.

US Patent


Assay Description
In a 96 well filter-bottom plate (Millipore, #MSDV N6B 50), 58 ul Assay Buffer (50 mM HEPES, pH 7.6, with 10 mM NaCl, 10 mM MgCl2, and 1 mM DTT ) is ...


US Patent US9260450 (2016)


BindingDB Entry DOI: 10.7270/Q2M32TM0
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50382325
PNG
(CHEMBL2024693)
Show SMILES Cc1cccc(n1)-n1nc2CCCc2c1-c1ccc2nc[nH]c(=O)c2c1
Show InChI InChI=1S/C20H17N5O/c1-12-4-2-7-18(23-12)25-19(14-5-3-6-17(14)24-25)13-8-9-16-15(10-13)20(26)22-11-21-16/h2,4,7-11H,3,5-6H2,1H3,(H,21,22,26)
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK5


Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM179422
PNG
(US9126973, 19)
Show SMILES C(N1CCC(CC1)c1ncc([nH]1)-c1cnc(nc1)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H25N5/c1-3-7-19(8-4-1)18-30-13-11-21(12-14-30)25-28-17-23(29-25)22-15-26-24(27-16-22)20-9-5-2-6-10-20/h1-10,15-17,21H,11-14,18H2,(H,28,29)
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n/an/a 6n/an/an/an/a8.025



CAYMAN CHEMICAL COMPANY, INCORPORATED

US Patent


Assay Description
The assay is carried out by the following steps: 1. Inhibitor screening is performed in 100 mM Tris-HCl, pH 8.0 containing 1 mM GSH, 1 mM MgCl.sub.2,...


US Patent US9126973 (2015)


BindingDB Entry DOI: 10.7270/Q2930RZ3
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50382323
PNG
(CHEMBL2024690)
Show SMILES Cc1cccc(n1)-n1nccc1-c1ccc2nc[nH]c(=O)c2c1
Show InChI InChI=1S/C17H13N5O/c1-11-3-2-4-16(21-11)22-15(7-8-20-22)12-5-6-14-13(9-12)17(23)19-10-18-14/h2-10H,1H3,(H,18,19,23)
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK5


Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM172455
PNG
(US9090625, 7 | US9260450, 7)
Show SMILES Cc1cnn(c1-c1cc2cnccc2s1)-c1cccc(C)n1
Show InChI InChI=1S/C17H14N4S/c1-11-9-19-21(16-5-3-4-12(2)20-16)17(11)15-8-13-10-18-7-6-14(13)22-15/h3-10H,1-2H3
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n/an/a 6.65n/an/an/an/an/an/a



THESAN PHARMACEUTICALS, INC.

US Patent


Assay Description
Pharmacol 2002, 62 58-62) The compounds named in the specified Examples were tested as follows for inhibition of ALK-5 autophosphorylation activity a...


US Patent US9090625 (2015)


BindingDB Entry DOI: 10.7270/Q2BG2MRM
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM172455
PNG
(US9090625, 7 | US9260450, 7)
Show SMILES Cc1cnn(c1-c1cc2cnccc2s1)-c1cccc(C)n1
Show InChI InChI=1S/C17H14N4S/c1-11-9-19-21(16-5-3-4-12(2)20-16)17(11)15-8-13-10-18-7-6-14(13)22-15/h3-10H,1-2H3
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n/an/a 6.65n/an/an/an/a7.64



THESAN PHARMACEUTICALS, INC.

US Patent


Assay Description
In a 96 well filter-bottom plate (Millipore, #MSDV N6B 50), 58 ul Assay Buffer (50 mM HEPES, pH 7.6, with 10 mM NaCl, 10 mM MgCl2, and 1 mM DTT ) is ...


US Patent US9260450 (2016)


BindingDB Entry DOI: 10.7270/Q2M32TM0
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM172457
PNG
(US9090625, 12 | US9260450, 12)
Show SMILES Cc1cnn(c1-c1cc2ccncc2s1)-c1cccc(C)n1
Show InChI InChI=1S/C17H14N4S/c1-11-9-19-21(16-5-3-4-12(2)20-16)17(11)14-8-13-6-7-18-10-15(13)22-14/h3-10H,1-2H3
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n/an/a 7.94n/an/an/an/an/an/a



THESAN PHARMACEUTICALS, INC.

US Patent


Assay Description
Pharmacol 2002, 62 58-62) The compounds named in the specified Examples were tested as follows for inhibition of ALK-5 autophosphorylation activity a...


US Patent US9090625 (2015)


BindingDB Entry DOI: 10.7270/Q2BG2MRM
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM172457
PNG
(US9090625, 12 | US9260450, 12)
Show SMILES Cc1cnn(c1-c1cc2ccncc2s1)-c1cccc(C)n1
Show InChI InChI=1S/C17H14N4S/c1-11-9-19-21(16-5-3-4-12(2)20-16)17(11)14-8-13-6-7-18-10-15(13)22-14/h3-10H,1-2H3
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n/an/a 7.94n/an/an/an/a7.64



THESAN PHARMACEUTICALS, INC.

US Patent


Assay Description
In a 96 well filter-bottom plate (Millipore, #MSDV N6B 50), 58 ul Assay Buffer (50 mM HEPES, pH 7.6, with 10 mM NaCl, 10 mM MgCl2, and 1 mM DTT ) is ...


US Patent US9260450 (2016)


BindingDB Entry DOI: 10.7270/Q2M32TM0
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM179375
PNG
(US9126973, 1)
Show SMILES c1nc([nH]c1-c1cnc(nc1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H14N4/c1-3-7-14(8-4-1)18-20-11-16(12-21-18)17-13-22-19(23-17)15-9-5-2-6-10-15/h1-13H,(H,22,23)
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n/an/a 12n/an/an/an/a8.025



CAYMAN CHEMICAL COMPANY, INCORPORATED

US Patent


Assay Description
The assay is carried out by the following steps: 1. Inhibitor screening is performed in 100 mM Tris-HCl, pH 8.0 containing 1 mM GSH, 1 mM MgCl.sub.2,...


US Patent US9126973 (2015)


BindingDB Entry DOI: 10.7270/Q2930RZ3
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM172453
PNG
(US9090625, 5 | US9260450, 5)
Show SMILES Cc1cccc(n1)-n1nc2CCCc2c1-c1cc2cnccc2s1
Show InChI InChI=1S/C19H16N4S/c1-12-4-2-7-18(21-12)23-19(14-5-3-6-15(14)22-23)17-10-13-11-20-9-8-16(13)24-17/h2,4,7-11H,3,5-6H2,1H3
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n/an/a 12.9n/an/an/an/an/an/a



THESAN PHARMACEUTICALS, INC.

US Patent


Assay Description
Pharmacol 2002, 62 58-62) The compounds named in the specified Examples were tested as follows for inhibition of ALK-5 autophosphorylation activity a...


US Patent US9090625 (2015)


BindingDB Entry DOI: 10.7270/Q2BG2MRM
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM172453
PNG
(US9090625, 5 | US9260450, 5)
Show SMILES Cc1cccc(n1)-n1nc2CCCc2c1-c1cc2cnccc2s1
Show InChI InChI=1S/C19H16N4S/c1-12-4-2-7-18(21-12)23-19(14-5-3-6-15(14)22-23)17-10-13-11-20-9-8-16(13)24-17/h2,4,7-11H,3,5-6H2,1H3
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n/an/a 12.9n/an/an/an/a7.64



THESAN PHARMACEUTICALS, INC.

US Patent


Assay Description
In a 96 well filter-bottom plate (Millipore, #MSDV N6B 50), 58 ul Assay Buffer (50 mM HEPES, pH 7.6, with 10 mM NaCl, 10 mM MgCl2, and 1 mM DTT ) is ...


US Patent US9260450 (2016)


BindingDB Entry DOI: 10.7270/Q2M32TM0
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50382317
PNG
(CHEMBL2024684)
Show SMILES Cc1cccc(n1)-n1nccc1-c1ccc2ncn(C)c(=O)c2c1
Show InChI InChI=1S/C18H15N5O/c1-12-4-3-5-17(21-12)23-16(8-9-20-23)13-6-7-15-14(10-13)18(24)22(2)11-19-15/h3-11H,1-2H3
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n/an/a 13n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK5


Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM172458
PNG
(US9090625, 13 | US9260450, 13)
Show SMILES Cc1cccc(n1)-n1nc2CCCc2c1-c1cc2ccncc2s1
Show InChI InChI=1S/C19H16N4S/c1-12-4-2-7-18(21-12)23-19(14-5-3-6-15(14)22-23)16-10-13-8-9-20-11-17(13)24-16/h2,4,7-11H,3,5-6H2,1H3
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n/an/a 18.9n/an/an/an/a7.64



THESAN PHARMACEUTICALS, INC.

US Patent


Assay Description
In a 96 well filter-bottom plate (Millipore, #MSDV N6B 50), 58 ul Assay Buffer (50 mM HEPES, pH 7.6, with 10 mM NaCl, 10 mM MgCl2, and 1 mM DTT ) is ...


US Patent US9260450 (2016)


BindingDB Entry DOI: 10.7270/Q2M32TM0
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM172458
PNG
(US9090625, 13 | US9260450, 13)
Show SMILES Cc1cccc(n1)-n1nc2CCCc2c1-c1cc2ccncc2s1
Show InChI InChI=1S/C19H16N4S/c1-12-4-2-7-18(21-12)23-19(14-5-3-6-15(14)22-23)16-10-13-8-9-20-11-17(13)24-16/h2,4,7-11H,3,5-6H2,1H3
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n/an/a 18.9n/an/an/an/an/an/a



THESAN PHARMACEUTICALS, INC.

US Patent


Assay Description
Pharmacol 2002, 62 58-62) The compounds named in the specified Examples were tested as follows for inhibition of ALK-5 autophosphorylation activity a...


US Patent US9090625 (2015)


BindingDB Entry DOI: 10.7270/Q2BG2MRM
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM179408
PNG
(US9126973, 10)
Show SMILES c1nc([nH]c1-c1cnc(nc1)-c1ccccc1)-c1cccnc1
Show InChI InChI=1S/C18H13N5/c1-2-5-13(6-3-1)17-20-10-15(11-21-17)16-12-22-18(23-16)14-7-4-8-19-9-14/h1-12H,(H,22,23)
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n/an/a 21n/an/an/an/a8.025



CAYMAN CHEMICAL COMPANY, INCORPORATED

US Patent


Assay Description
The assay is carried out by the following steps: 1. Inhibitor screening is performed in 100 mM Tris-HCl, pH 8.0 containing 1 mM GSH, 1 mM MgCl.sub.2,...


US Patent US9126973 (2015)


BindingDB Entry DOI: 10.7270/Q2930RZ3
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM172452
PNG
(US9090625, 4 | US9260450, 4)
Show SMILES CCc1cnn(c1-c1cc2cnccc2s1)-c1cccc(C)n1
Show InChI InChI=1S/C18H16N4S/c1-3-13-11-20-22(17-6-4-5-12(2)21-17)18(13)16-9-14-10-19-8-7-15(14)23-16/h4-11H,3H2,1-2H3
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n/an/a 21.5n/an/an/an/an/an/a



THESAN PHARMACEUTICALS, INC.

US Patent


Assay Description
ALK-5 gene reporter assay methods have been described in the art (see e.g., Maliekal et al. (2004) J Biol Chem 279(35):36287-36292). The compounds na...


US Patent US9260450 (2016)


BindingDB Entry DOI: 10.7270/Q2M32TM0
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM179418
PNG
(US9126973, 15)
Show SMILES C(=C/c1cccnc1)\c1ncc([nH]1)-c1cnc(nc1)-c1ccccc1
Show InChI InChI=1S/C20H15N5/c1-2-6-16(7-3-1)20-23-12-17(13-24-20)18-14-22-19(25-18)9-8-15-5-4-10-21-11-15/h1-14H,(H,22,25)/b9-8+
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n/an/a 23n/an/an/an/a8.025



CAYMAN CHEMICAL COMPANY, INCORPORATED

US Patent


Assay Description
The assay is carried out by the following steps: 1. Inhibitor screening is performed in 100 mM Tris-HCl, pH 8.0 containing 1 mM GSH, 1 mM MgCl.sub.2,...


US Patent US9126973 (2015)


BindingDB Entry DOI: 10.7270/Q2930RZ3
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM172449
PNG
(US9090625, 1 | US9260450, 1)
Show SMILES Cc1cccc(n1)-n1nccc1-c1cc2cnccc2s1
Show InChI InChI=1S/C16H12N4S/c1-11-3-2-4-16(19-11)20-13(5-8-18-20)15-9-12-10-17-7-6-14(12)21-15/h2-10H,1H3
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n/an/a 23.4n/an/an/an/an/an/a



THESAN PHARMACEUTICALS, INC.

US Patent


Assay Description
Pharmacol 2002, 62 58-62) The compounds named in the specified Examples were tested as follows for inhibition of ALK-5 autophosphorylation activity a...


US Patent US9090625 (2015)


BindingDB Entry DOI: 10.7270/Q2BG2MRM
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM172449
PNG
(US9090625, 1 | US9260450, 1)
Show SMILES Cc1cccc(n1)-n1nccc1-c1cc2cnccc2s1
Show InChI InChI=1S/C16H12N4S/c1-11-3-2-4-16(19-11)20-13(5-8-18-20)15-9-12-10-17-7-6-14(12)21-15/h2-10H,1H3
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n/an/a 23.4n/an/an/an/a7.64



THESAN PHARMACEUTICALS, INC.

US Patent


Assay Description
In a 96 well filter-bottom plate (Millipore, #MSDV N6B 50), 58 ul Assay Buffer (50 mM HEPES, pH 7.6, with 10 mM NaCl, 10 mM MgCl2, and 1 mM DTT ) is ...


US Patent US9260450 (2016)


BindingDB Entry DOI: 10.7270/Q2M32TM0
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM172453
PNG
(US9090625, 5 | US9260450, 5)
Show SMILES Cc1cccc(n1)-n1nc2CCCc2c1-c1cc2cnccc2s1
Show InChI InChI=1S/C19H16N4S/c1-12-4-2-7-18(21-12)23-19(14-5-3-6-15(14)22-23)17-10-13-11-20-9-8-16(13)24-17/h2,4,7-11H,3,5-6H2,1H3
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n/an/a 30.8n/an/an/an/an/an/a



THESAN PHARMACEUTICALS, INC.

US Patent


Assay Description
ALK-5 gene reporter assay methods have been described in the art (see e.g., Maliekal et al. (2004) J Biol Chem 279(35):36287-36292). The compounds na...


US Patent US9260450 (2016)


BindingDB Entry DOI: 10.7270/Q2M32TM0
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM172454
PNG
(US9090625, 6 | US9260450, 6)
Show SMILES Cc1nn(c(c1C)-c1cc2cnccc2s1)-c1cccc(C)n1
Show InChI InChI=1S/C18H16N4S/c1-11-5-4-6-17(20-11)22-18(12(2)13(3)21-22)16-9-14-10-19-8-7-15(14)23-16/h4-10H,1-3H3
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n/an/a 35.2n/an/an/an/an/an/a



THESAN PHARMACEUTICALS, INC.

US Patent


Assay Description
Pharmacol 2002, 62 58-62) The compounds named in the specified Examples were tested as follows for inhibition of ALK-5 autophosphorylation activity a...


US Patent US9090625 (2015)


BindingDB Entry DOI: 10.7270/Q2BG2MRM
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM172454
PNG
(US9090625, 6 | US9260450, 6)
Show SMILES Cc1nn(c(c1C)-c1cc2cnccc2s1)-c1cccc(C)n1
Show InChI InChI=1S/C18H16N4S/c1-11-5-4-6-17(20-11)22-18(12(2)13(3)21-22)16-9-14-10-19-8-7-15(14)23-16/h4-10H,1-3H3
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n/an/a 35.2n/an/an/an/a7.64



THESAN PHARMACEUTICALS, INC.

US Patent


Assay Description
In a 96 well filter-bottom plate (Millipore, #MSDV N6B 50), 58 ul Assay Buffer (50 mM HEPES, pH 7.6, with 10 mM NaCl, 10 mM MgCl2, and 1 mM DTT ) is ...


US Patent US9260450 (2016)


BindingDB Entry DOI: 10.7270/Q2M32TM0
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM172455
PNG
(US9090625, 7 | US9260450, 7)
Show SMILES Cc1cnn(c1-c1cc2cnccc2s1)-c1cccc(C)n1
Show InChI InChI=1S/C17H14N4S/c1-11-9-19-21(16-5-3-4-12(2)20-16)17(11)15-8-13-10-18-7-6-14(13)22-15/h3-10H,1-2H3
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n/an/a 35.9n/an/an/an/an/an/a



THESAN PHARMACEUTICALS, INC.

US Patent


Assay Description
ALK-5 gene reporter assay methods have been described in the art (see e.g., Maliekal et al. (2004) J Biol Chem 279(35):36287-36292). The compounds na...


US Patent US9260450 (2016)


BindingDB Entry DOI: 10.7270/Q2M32TM0
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM179409
PNG
(US9126973, 11)
Show SMILES Fc1cccc(c1)-c1ncc(cn1)-c1cnc([nH]1)-c1cccnc1
Show InChI InChI=1S/C18H12FN5/c19-15-5-1-3-12(7-15)17-21-9-14(10-22-17)16-11-23-18(24-16)13-4-2-6-20-8-13/h1-11H,(H,23,24)
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n/an/a 41n/an/an/an/a8.025



CAYMAN CHEMICAL COMPANY, INCORPORATED

US Patent


Assay Description
The assay is carried out by the following steps: 1. Inhibitor screening is performed in 100 mM Tris-HCl, pH 8.0 containing 1 mM GSH, 1 mM MgCl.sub.2,...


US Patent US9126973 (2015)


BindingDB Entry DOI: 10.7270/Q2930RZ3
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM172457
PNG
(US9090625, 12 | US9260450, 12)
Show SMILES Cc1cnn(c1-c1cc2ccncc2s1)-c1cccc(C)n1
Show InChI InChI=1S/C17H14N4S/c1-11-9-19-21(16-5-3-4-12(2)20-16)17(11)14-8-13-6-7-18-10-15(13)22-14/h3-10H,1-2H3
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n/an/a 42.5n/an/an/an/an/an/a



THESAN PHARMACEUTICALS, INC.

US Patent


Assay Description
ALK-5 gene reporter assay methods have been described in the art (see e.g., Maliekal et al. (2004) J Biol Chem 279(35):36287-36292). The compounds na...


US Patent US9260450 (2016)


BindingDB Entry DOI: 10.7270/Q2M32TM0
More data for this
Ligand-Target Pair
ALK5


(Mus musculus)
BDBM50382318
PNG
(CHEMBL2024685)
Show SMILES Cc1cccc(n1)-n1nccc1-c1ccc2ncn(C=C)c(=O)c2c1
Show InChI InChI=1S/C19H15N5O/c1-3-23-12-20-16-8-7-14(11-15(16)19(23)25)17-9-10-21-24(17)18-6-4-5-13(2)22-18/h3-12H,1H2,2H3
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n/an/a 44n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK5 in mouse NIH/3T3 cells by smad binding element reporter based assay


Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
ALK5


(Mus musculus)
BDBM50382325
PNG
(CHEMBL2024693)
Show SMILES Cc1cccc(n1)-n1nc2CCCc2c1-c1ccc2nc[nH]c(=O)c2c1
Show InChI InChI=1S/C20H17N5O/c1-12-4-2-7-18(23-12)25-19(14-5-3-6-17(14)24-25)13-8-9-16-15(10-13)20(26)22-11-21-16/h2,4,7-11H,3,5-6H2,1H3,(H,21,22,26)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK5 in mouse NIH/3T3 cells by smad binding element reporter based assay


Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM179401
PNG
(US9126973, 6)
Show SMILES Fc1cccc(c1)-c1ncc(cn1)-c1cnc([nH]1)-c1ccccc1
Show InChI InChI=1S/C19H13FN4/c20-16-8-4-7-14(9-16)18-21-10-15(11-22-18)17-12-23-19(24-17)13-5-2-1-3-6-13/h1-12H,(H,23,24)
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n/an/a 47n/an/an/an/a8.025



CAYMAN CHEMICAL COMPANY, INCORPORATED

US Patent


Assay Description
The assay is carried out by the following steps: 1. Inhibitor screening is performed in 100 mM Tris-HCl, pH 8.0 containing 1 mM GSH, 1 mM MgCl.sub.2,...


US Patent US9126973 (2015)


BindingDB Entry DOI: 10.7270/Q2930RZ3
More data for this
Ligand-Target Pair
ALK5


(Mus musculus)
BDBM50382324
PNG
(CHEMBL2024691)
Show SMILES CCc1cnn(c1-c1ccc2nc[nH]c(=O)c2c1)-c1cccc(C)n1
Show InChI InChI=1S/C19H17N5O/c1-3-13-10-22-24(17-6-4-5-12(2)23-17)18(13)14-7-8-16-15(9-14)19(25)21-11-20-16/h4-11H,3H2,1-2H3,(H,20,21,25)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK5 in mouse NIH/3T3 cells by smad binding element reporter based assay


Bioorg Med Chem Lett 22: 3392-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.013
BindingDB Entry DOI: 10.7270/Q2QC04H9
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM179407
PNG
(US9126973, 9)
Show SMILES c1nc([nH]c1-c1cnc(nc1)-c1ccccc1)-c1ccccn1
Show InChI InChI=1S/C18H13N5/c1-2-6-13(7-3-1)17-20-10-14(11-21-17)16-12-22-18(23-16)15-8-4-5-9-19-15/h1-12H,(H,22,23)
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n/an/a 53n/an/an/an/a8.025



CAYMAN CHEMICAL COMPANY, INCORPORATED

US Patent


Assay Description
The assay is carried out by the following steps: 1. Inhibitor screening is performed in 100 mM Tris-HCl, pH 8.0 containing 1 mM GSH, 1 mM MgCl.sub.2,...


US Patent US9126973 (2015)


BindingDB Entry DOI: 10.7270/Q2930RZ3
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM172458
PNG
(US9090625, 13 | US9260450, 13)
Show SMILES Cc1cccc(n1)-n1nc2CCCc2c1-c1cc2ccncc2s1
Show InChI InChI=1S/C19H16N4S/c1-12-4-2-7-18(21-12)23-19(14-5-3-6-15(14)22-23)16-10-13-8-9-20-11-17(13)24-16/h2,4,7-11H,3,5-6H2,1H3
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n/an/a 57.5n/an/an/an/an/an/a



THESAN PHARMACEUTICALS, INC.

US Patent


Assay Description
ALK-5 gene reporter assay methods have been described in the art (see e.g., Maliekal et al. (2004) J Biol Chem 279(35):36287-36292). The compounds na...


US Patent US9260450 (2016)


BindingDB Entry DOI: 10.7270/Q2M32TM0
More data for this
Ligand-Target Pair
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