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Compile Data Set for Download or QSAR

Found 524 hits with Last Name = 'owens' and Initial = 'td'   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50054502
PNG
(CHEMBL140494 | N-((S)-3-Carbamimidoyl-2-hydroxy-cy...)
Show SMILES NC(=N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
Show InChI InChI=1S/C21H31N5O5S/c22-20(23)15-8-4-9-16(19(15)28)24-18(27)12-26-11-5-10-17(21(26)29)25-32(30,31)13-14-6-2-1-3-7-14/h1-3,6-7,15-17,19,25,28H,4-5,8-13H2,(H3,22,23)(H,24,27)/t15?,16-,17-,19?/m0/s1
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1.01n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
compound was tested in vitro for inhibition of serine protease thrombin(FIIa).


J Med Chem 39: 4531-6 (1996)


Article DOI: 10.1021/jm960572n
BindingDB Entry DOI: 10.7270/Q28051QT
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 2


(Homo sapiens (Human))
BDBM286984
PNG
(8-(3-(4-acryloylpiperazin-1-yl)propyl)-6-(2,6-dich...)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(CC3)C(=O)C=C)c2n1 |(-6.67,-.77,;-6.67,.77,;-5.33,1.54,;-5.33,3.08,;-4,3.85,;-2.67,3.08,;-1.33,3.85,;,3.08,;1.33,3.85,;1.33,5.39,;,6.16,;2.67,6.16,;2.67,7.7,;1.33,8.47,;4,5.39,;4,3.85,;5.33,3.08,;6.67,3.85,;2.67,3.08,;2.67,1.54,;,1.54,;1.33,.77,;-1.33,.77,;-1.33,-.77,;,-1.54,;,-3.08,;1.33,-3.85,;1.33,-5.39,;2.67,-6.16,;4,-5.39,;4,-3.85,;2.67,-3.08,;5.33,-6.16,;6.67,-5.39,;5.33,-7.7,;6.67,-8.47,;-2.67,1.54,;-4,.77,)|
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1.30n/an/an/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM286984
PNG
(8-(3-(4-acryloylpiperazin-1-yl)propyl)-6-(2,6-dich...)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(CC3)C(=O)C=C)c2n1 |(-6.67,-.77,;-6.67,.77,;-5.33,1.54,;-5.33,3.08,;-4,3.85,;-2.67,3.08,;-1.33,3.85,;,3.08,;1.33,3.85,;1.33,5.39,;,6.16,;2.67,6.16,;2.67,7.7,;1.33,8.47,;4,5.39,;4,3.85,;5.33,3.08,;6.67,3.85,;2.67,3.08,;2.67,1.54,;,1.54,;1.33,.77,;-1.33,.77,;-1.33,-.77,;,-1.54,;,-3.08,;1.33,-3.85,;1.33,-5.39,;2.67,-6.16,;4,-5.39,;4,-3.85,;2.67,-3.08,;5.33,-6.16,;6.67,-5.39,;5.33,-7.7,;6.67,-8.47,;-2.67,1.54,;-4,.77,)|
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1.60n/an/an/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 3


(Homo sapiens (Human))
BDBM286984
PNG
(8-(3-(4-acryloylpiperazin-1-yl)propyl)-6-(2,6-dich...)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(CC3)C(=O)C=C)c2n1 |(-6.67,-.77,;-6.67,.77,;-5.33,1.54,;-5.33,3.08,;-4,3.85,;-2.67,3.08,;-1.33,3.85,;,3.08,;1.33,3.85,;1.33,5.39,;,6.16,;2.67,6.16,;2.67,7.7,;1.33,8.47,;4,5.39,;4,3.85,;5.33,3.08,;6.67,3.85,;2.67,3.08,;2.67,1.54,;,1.54,;1.33,.77,;-1.33,.77,;-1.33,-.77,;,-1.54,;,-3.08,;1.33,-3.85,;1.33,-5.39,;2.67,-6.16,;4,-5.39,;4,-3.85,;2.67,-3.08,;5.33,-6.16,;6.67,-5.39,;5.33,-7.7,;6.67,-8.47,;-2.67,1.54,;-4,.77,)|
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2.20n/an/an/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 4


(Homo sapiens (Human))
BDBM286984
PNG
(8-(3-(4-acryloylpiperazin-1-yl)propyl)-6-(2,6-dich...)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(CC3)C(=O)C=C)c2n1 |(-6.67,-.77,;-6.67,.77,;-5.33,1.54,;-5.33,3.08,;-4,3.85,;-2.67,3.08,;-1.33,3.85,;,3.08,;1.33,3.85,;1.33,5.39,;,6.16,;2.67,6.16,;2.67,7.7,;1.33,8.47,;4,5.39,;4,3.85,;5.33,3.08,;6.67,3.85,;2.67,3.08,;2.67,1.54,;,1.54,;1.33,.77,;-1.33,.77,;-1.33,-.77,;,-1.54,;,-3.08,;1.33,-3.85,;1.33,-5.39,;2.67,-6.16,;4,-5.39,;4,-3.85,;2.67,-3.08,;5.33,-6.16,;6.67,-5.39,;5.33,-7.7,;6.67,-8.47,;-2.67,1.54,;-4,.77,)|
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73n/an/an/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM122417
PNG
(US8729078, I-27)
Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(cc4)S(C)(=O)=O)n3)c2=O)c1
Show InChI InChI=1S/C30H29FN6O5S/c1-30(2,3)18-12-17-14-33-37(29(40)26(17)23(31)13-18)25-7-5-6-24(22(25)16-38)36-15-21(27(32)39)28(35-36)34-19-8-10-20(11-9-19)43(4,41)42/h5-15,38H,16H2,1-4H3,(H2,32,39)(H,34,35)
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n/an/a 0.0900n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JGX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM122415
PNG
(US8729078, I-25)
Show SMILES CN1CCn2nc(Nc3nn(cc3C(N)=O)-c3cccc(c3CO)-n3ncc4cc(cc(F)c4c3=O)C(C)(C)C)cc2C1
Show InChI InChI=1S/C30H32FN9O3/c1-30(2,3)18-10-17-13-33-40(29(43)26(17)22(31)11-18)24-7-5-6-23(21(24)16-41)39-15-20(27(32)42)28(36-39)34-25-12-19-14-37(4)8-9-38(19)35-25/h5-7,10-13,15,41H,8-9,14,16H2,1-4H3,(H2,32,42)(H,34,35,36)
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n/an/a 0.0900n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JGX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM122442
PNG
(US8729078, I-53)
Show SMILES CC(=O)c1ccc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(ccc3c2=O)C(C)(C)C)cc1
Show InChI InChI=1S/C31H30N6O4/c1-18(39)19-8-11-22(12-9-19)34-29-24(28(32)40)16-36(35-29)26-6-5-7-27(25(26)17-38)37-30(41)23-13-10-21(31(2,3)4)14-20(23)15-33-37/h5-16,38H,17H2,1-4H3,(H2,32,40)(H,34,35)
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n/an/a 0.120n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JGX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM122428
PNG
(US8729078, I-38)
Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(cn4)S(C)(=O)=O)n3)c2=O)c1
Show InChI InChI=1S/C29H28FN7O5S/c1-29(2,3)17-10-16-12-33-37(28(40)25(16)21(30)11-17)23-7-5-6-22(20(23)15-38)36-14-19(26(31)39)27(35-36)34-24-9-8-18(13-32-24)43(4,41)42/h5-14,38H,15H2,1-4H3,(H2,31,39)(H,32,34,35)
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n/an/a 0.170n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JGX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM122429
PNG
(US8729078, I-39)
Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(cn4)C#N)n3)c2=O)c1
Show InChI InChI=1S/C29H25FN8O3/c1-29(2,3)18-9-17-13-34-38(28(41)25(17)21(30)10-18)23-6-4-5-22(20(23)15-39)37-14-19(26(32)40)27(36-37)35-24-8-7-16(11-31)12-33-24/h4-10,12-14,39H,15H2,1-3H3,(H2,32,40)(H,33,35,36)
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n/an/a 0.180n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JGX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM122414
PNG
(US8729078, I-24)
Show SMILES CC(C)(CN1CCC1)Oc1ccc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nc1
Show InChI InChI=1S/C35H39FN8O4/c1-34(2,3)22-14-21-16-39-44(33(47)30(21)26(36)15-22)28-9-6-8-27(25(28)19-45)43-18-24(31(37)46)32(41-43)40-29-11-10-23(17-38-29)48-35(4,5)20-42-12-7-13-42/h6,8-11,14-18,45H,7,12-13,19-20H2,1-5H3,(H2,37,46)(H,38,40,41)
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n/an/a 0.180n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JGX
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50238808
PNG
(CHEMBL4102642)
Show SMILES CCN1CCN(CCNc2ncc3cc(-c4cc(OC)cc(OC)c4Cl)c(=O)n(CCc4ccc(NC(=O)C=C)cc4)c3n2)CC1
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n/an/a 0.200n/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM122418
PNG
(US8729078, I-28)
Show SMILES Cn1ccc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)n1
Show InChI InChI=1S/C27H27FN8O3/c1-27(2,3)16-10-15-12-30-36(26(39)23(15)19(28)11-16)21-7-5-6-20(18(21)14-37)35-13-17(24(29)38)25(33-35)31-22-8-9-34(4)32-22/h5-13,37H,14H2,1-4H3,(H2,29,38)(H,31,32,33)
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n/an/a 0.220n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JGX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM122423
PNG
(US8729078, I-33)
Show SMILES Cc1ccc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nc1
Show InChI InChI=1S/C29H28FN7O3/c1-16-8-9-24(32-12-16)34-27-19(26(31)39)14-36(35-27)22-6-5-7-23(20(22)15-38)37-28(40)25-17(13-33-37)10-18(11-21(25)30)29(2,3)4/h5-14,38H,15H2,1-4H3,(H2,31,39)(H,32,34,35)
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n/an/a 0.240n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JGX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM122420
PNG
(US8729078, I-30)
Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(F)cn4)n3)c2=O)c1
Show InChI InChI=1S/C28H25F2N7O3/c1-28(2,3)16-9-15-11-33-37(27(40)24(15)20(30)10-16)22-6-4-5-21(19(22)14-38)36-13-18(25(31)39)26(35-36)34-23-8-7-17(29)12-32-23/h4-13,38H,14H2,1-3H3,(H2,31,39)(H,32,34,35)
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n/an/a 0.240n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JGX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM122421
PNG
(US8729078, I-31)
Show SMILES Cc1cc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nn1C
Show InChI InChI=1S/C28H29FN8O3/c1-15-9-23(33-35(15)5)32-26-18(25(30)39)13-36(34-26)21-7-6-8-22(19(21)14-38)37-27(40)24-16(12-31-37)10-17(11-20(24)29)28(2,3)4/h6-13,38H,14H2,1-5H3,(H2,30,39)(H,32,33,34)
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n/an/a 0.290n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JGX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM122413
PNG
(US8729078, I-23)
Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(Cl)cn4)n3)c2=O)c1
Show InChI InChI=1S/C28H25ClFN7O3/c1-28(2,3)16-9-15-11-33-37(27(40)24(15)20(30)10-16)22-6-4-5-21(19(22)14-38)36-13-18(25(31)39)26(35-36)34-23-8-7-17(29)12-32-23/h4-13,38H,14H2,1-3H3,(H2,31,39)(H,32,34,35)
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n/an/a 0.290n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JGX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50388189
PNG
(CHEMBL2057918)
Show SMILES CN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)nc1
Show InChI InChI=1S/C35H35FN6O3/c1-39-12-14-41(15-13-39)26-8-9-32(37-19-26)38-30-18-25(20-40(2)34(30)44)27-4-3-5-31(28(27)21-43)42-11-10-23-16-24(22-6-7-22)17-29(36)33(23)35(42)45/h3-5,8-11,16-20,22,43H,6-7,12-15,21H2,1-2H3,(H,37,38)
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n/an/a 0.300n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of BTK by TR-FRET based competitive assay


J Med Chem 55: 4539-50 (2012)


Article DOI: 10.1021/jm300035p
BindingDB Entry DOI: 10.7270/Q27H1KMF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM122416
PNG
(US8729078, I-26)
Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccccn4)n3)c2=O)c1
Show InChI InChI=1S/C28H26FN7O3/c1-28(2,3)17-11-16-13-32-36(27(39)24(16)20(29)12-17)22-8-6-7-21(19(22)15-37)35-14-18(25(30)38)26(34-35)33-23-9-4-5-10-31-23/h4-14,37H,15H2,1-3H3,(H2,30,38)(H,31,33,34)
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n/an/a 0.360n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JGX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM122444
PNG
(US8729078, I-55)
Show SMILES CN(C)Cc1ccc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(ccc3c2=O)C(C)(C)C)nc1
Show InChI InChI=1S/C31H34N8O3/c1-31(2,3)21-10-11-22-20(13-21)15-34-39(30(22)42)26-8-6-7-25(24(26)18-40)38-17-23(28(32)41)29(36-38)35-27-12-9-19(14-33-27)16-37(4)5/h6-15,17,40H,16,18H2,1-5H3,(H2,32,41)(H,33,35,36)
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n/an/a 0.390n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JGX
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM287008
PNG
(8-(2-((1-acryloylazetidin-3-yl)oxy)ethyl)-6-(2,6-d...)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCOC3CN(C3)C(=O)C=C)c2n1 |(-6.94,-1.38,;-6.94,.16,;-5.61,.93,;-5.61,2.47,;-4.28,3.24,;-2.94,2.47,;-1.61,3.24,;-.28,2.47,;1.06,3.24,;1.06,4.78,;-.28,5.55,;2.39,5.55,;2.39,7.09,;1.06,7.86,;3.72,4.78,;3.72,3.24,;5.06,2.47,;6.39,3.24,;2.39,2.47,;2.39,.93,;-.28,.93,;1.06,.16,;-1.61,.16,;-1.61,-1.38,;-.28,-2.15,;-.28,-3.69,;1.06,-4.46,;1.46,-5.95,;2.94,-5.55,;2.55,-4.06,;4.28,-6.32,;4.28,-7.86,;5.61,-5.55,;6.94,-6.32,;-2.94,.93,;-4.28,.16,)|
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n/an/a 0.400n/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL


Assay Description
In vitro antagonist activity against rat prostatic androgen receptor (AR)


J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM122419
PNG
(US8729078, I-29)
Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4cnccn4)n3)c2=O)c1
Show InChI InChI=1S/C27H25FN8O3/c1-27(2,3)16-9-15-11-32-36(26(39)23(15)19(28)10-16)21-6-4-5-20(18(21)14-37)35-13-17(24(29)38)25(34-35)33-22-12-30-7-8-31-22/h4-13,37H,14H2,1-3H3,(H2,29,38)(H,31,33,34)
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n/an/a 0.430n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JGX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))
BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BLK


J Med Chem 55: 4539-50 (2012)


Article DOI: 10.1021/jm300035p
BindingDB Entry DOI: 10.7270/Q27H1KMF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM122424
PNG
(US8729078, I-34)
Show SMILES Cc1cc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(ccc3c2=O)C(C)(C)C)nn1C
Show InChI InChI=1S/C28H30N8O3/c1-16-11-24(32-34(16)5)31-26-20(25(29)38)14-35(33-26)22-7-6-8-23(21(22)15-37)36-27(39)19-10-9-18(28(2,3)4)12-17(19)13-30-36/h6-14,37H,15H2,1-5H3,(H2,29,38)(H,31,32,33)
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n/an/a 0.510n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JGX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM122425
PNG
(US8729078, I-35)
Show SMILES CC(C)(C)c1ccc2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(F)cn4)n3)c2=O)c1
Show InChI InChI=1S/C28H26FN7O3/c1-28(2,3)17-7-9-19-16(11-17)12-32-36(27(19)39)23-6-4-5-22(21(23)15-37)35-14-20(25(30)38)26(34-35)33-24-10-8-18(29)13-31-24/h4-14,37H,15H2,1-3H3,(H2,30,38)(H,31,33,34)
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n/an/a 0.560n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JGX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM122422
PNG
(US8729078, I-32)
Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(cn4)C(F)(F)F)n3)c2=O)c1
Show InChI InChI=1S/C29H25F4N7O3/c1-28(2,3)17-9-15-11-36-40(27(43)24(15)20(30)10-17)22-6-4-5-21(19(22)14-41)39-13-18(25(34)42)26(38-39)37-23-8-7-16(12-35-23)29(31,32)33/h4-13,41H,14H2,1-3H3,(H2,34,42)(H,35,37,38)
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n/an/a 0.570n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JGX
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM286984
PNG
(8-(3-(4-acryloylpiperazin-1-yl)propyl)-6-(2,6-dich...)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(CC3)C(=O)C=C)c2n1 |(-6.67,-.77,;-6.67,.77,;-5.33,1.54,;-5.33,3.08,;-4,3.85,;-2.67,3.08,;-1.33,3.85,;,3.08,;1.33,3.85,;1.33,5.39,;,6.16,;2.67,6.16,;2.67,7.7,;1.33,8.47,;4,5.39,;4,3.85,;5.33,3.08,;6.67,3.85,;2.67,3.08,;2.67,1.54,;,1.54,;1.33,.77,;-1.33,.77,;-1.33,-.77,;,-1.54,;,-3.08,;1.33,-3.85,;1.33,-5.39,;2.67,-6.16,;4,-5.39,;4,-3.85,;2.67,-3.08,;5.33,-6.16,;6.67,-5.39,;5.33,-7.7,;6.67,-8.47,;-2.67,1.54,;-4,.77,)|
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n/an/a 0.600n/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM286381
PNG
(8-(2-((1-acryloylpiperidin-3-yl)oxy)ethyl)-6-(2,6-...)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCOC3CCCN(C3)C(=O)C=C)c2n1 |(-6.67,,;-6.67,1.54,;-5.33,2.31,;-5.33,3.85,;-4,4.62,;-2.67,3.85,;-1.33,4.62,;,3.85,;1.33,4.62,;1.33,6.16,;,6.93,;2.67,6.93,;2.67,8.47,;4,9.24,;4,6.16,;4,4.62,;5.33,3.85,;6.67,4.62,;2.67,3.85,;2.67,2.31,;,2.31,;1.33,1.54,;-1.33,1.54,;-1.33,,;,-.77,;,-2.31,;1.33,-3.08,;2.67,-2.31,;4,-3.08,;4,-4.62,;2.67,-5.39,;1.33,-4.62,;2.67,-6.93,;1.33,-7.7,;4,-7.7,;4,-9.24,;-2.67,2.31,;-4,1.54,)|
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n/an/a 0.700n/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50238813
PNG
(CHEMBL4083740)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCCNC(=O)C=C)c2n1 |(28.89,-34.94,;28.89,-33.4,;30.23,-32.63,;30.23,-31.09,;31.56,-30.32,;32.89,-31.08,;34.23,-30.3,;35.57,-31.08,;36.9,-30.32,;36.9,-28.79,;35.56,-28.02,;38.23,-28.02,;38.23,-26.48,;39.56,-25.71,;39.57,-28.79,;39.56,-30.33,;40.9,-31.11,;42.23,-30.34,;38.23,-31.1,;38.22,-32.64,;35.56,-32.63,;36.89,-33.4,;34.22,-33.4,;34.22,-34.94,;35.55,-35.71,;35.54,-37.25,;36.88,-38.03,;36.87,-39.57,;38.2,-40.34,;39.54,-39.57,;38.2,-41.88,;39.53,-42.65,;32.89,-32.63,;31.56,-33.4,)|
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n/an/a 0.700n/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL


Assay Description
In vitro antagonist activity against rat prostatic androgen receptor (AR)


J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50054498
PNG
((R)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCCC(C1O)C(N)=N
Show InChI InChI=1S/C22H33N5O3/c1-25-17(13-14-7-3-2-4-8-14)22(30)27-12-6-11-18(27)21(29)26-16-10-5-9-15(19(16)28)20(23)24/h2-4,7-8,15-19,25,28H,5-6,9-13H2,1H3,(H3,23,24)(H,26,29)/t15?,16-,17+,18+,19?/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro for inhibition of serine protease thrombin(FIIa).


J Med Chem 39: 4531-6 (1996)


Article DOI: 10.1021/jm960572n
BindingDB Entry DOI: 10.7270/Q28051QT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50388185
PNG
(CHEMBL2057919)
Show SMILES Cc1c(cccc1-n1cnc2ccc(F)cc2c1=O)-c1ccc(C(N)=O)c2[nH]c3cc(ccc3c12)C(O)CO
Show InChI InChI=1S/C30H23FN4O4/c1-15-18(3-2-4-25(15)35-14-33-23-10-6-17(31)12-22(23)30(35)39)19-8-9-21(29(32)38)28-27(19)20-7-5-16(26(37)13-36)11-24(20)34-28/h2-12,14,26,34,36-37H,13H2,1H3,(H2,32,38)
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n/an/a 0.700n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BTK by enzymatic assay


J Med Chem 55: 4539-50 (2012)


Article DOI: 10.1021/jm300035p
BindingDB Entry DOI: 10.7270/Q27H1KMF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50054493
PNG
(CHEMBL343805 | N-((S)-3-Carbamimidoyl-2-hydroxy-cy...)
Show SMILES NC(=N)C1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
Show InChI InChI=1S/C22H33N5O5S/c23-21(24)16-9-6-11-17(20(16)29)25-19(28)13-27-12-5-4-10-18(22(27)30)26-33(31,32)14-15-7-2-1-3-8-15/h1-3,7-8,16-18,20,26,29H,4-6,9-14H2,(H3,23,24)(H,25,28)/t16?,17-,18-,20?/m0/s1
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n/an/a 0.710n/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro for inhibition of serine protease thrombin(FIIa).


J Med Chem 39: 4531-6 (1996)


Article DOI: 10.1021/jm960572n
BindingDB Entry DOI: 10.7270/Q28051QT
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50093056
PNG
((S)-N-Benzo[1,3]dioxol-5-ylmethyl-4-cyclohexyl-3-{...)
Show SMILES CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCc1ccc2OCOc2c1)C(=O)[C@@H](CCNC(N)=N)NS(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C33H45N7O8S/c1-40(32(44)25(14-15-36-33(34)35)39-49(45,46)20-23-10-6-3-7-11-23)19-29(41)38-26(16-22-8-4-2-5-9-22)30(42)31(43)37-18-24-12-13-27-28(17-24)48-21-47-27/h3,6-7,10-13,17,22,25-26,39H,2,4-5,8-9,14-16,18-21H2,1H3,(H,37,43)(H,38,41)(H4,34,35,36)/t25-,26+/m1/s1
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n/an/a 0.780n/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X


Bioorg Med Chem Lett 10: 2305-9 (2001)


BindingDB Entry DOI: 10.7270/Q25Q4VBR
More data for this
Ligand-Target Pair
Cytoplasmic tyrosine-protein kinase BMX


(Homo sapiens (Human))
BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BMX


J Med Chem 55: 4539-50 (2012)


Article DOI: 10.1021/jm300035p
BindingDB Entry DOI: 10.7270/Q27H1KMF
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50238811
PNG
(CHEMBL4073347)
Show SMILES COc1cc(OC)c(Cl)c(c1)-c1cc2cnc(NC(CO)CO)nc2n(CCc2ccc(NC(=O)C=C)cc2)c1=O
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n/an/a 0.800n/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50238823
PNG
(CHEMBL4086567)
Show SMILES COc1cc(OC)c(Cl)c(c1)-c1cc2cnc(NCCN3CCN(C)CC3)nc2n(CCc2ccc(NC(=O)C=C)cc2)c1=O
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n/an/a 0.800n/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM122426
PNG
(US8729078, I-36)
Show SMILES CC(C)(C)c1ccc2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4cnccn4)n3)c2=O)c1
Show InChI InChI=1S/C27H26N8O3/c1-27(2,3)17-7-8-18-16(11-17)12-31-35(26(18)38)22-6-4-5-21(20(22)15-36)34-14-19(24(28)37)25(33-34)32-23-13-29-9-10-30-23/h4-14,36H,15H2,1-3H3,(H2,28,37)(H,30,32,33)
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n/an/a 0.830n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JGX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50093057
PNG
((R)-5-Guanidino-2-phenylmethanesulfonylamino-penta...)
Show SMILES CN(CC(=O)N[C@H]1CCCC(C1O)C(N)=N)C(=O)[C@@H](CCCNC(N)=N)NS(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C23H38N8O5S/c1-31(13-19(32)29-17-10-5-9-16(20(17)33)21(24)25)22(34)18(11-6-12-28-23(26)27)30-37(35,36)14-15-7-3-2-4-8-15/h2-4,7-8,16-18,20,30,33H,5-6,9-14H2,1H3,(H3,24,25)(H,29,32)(H4,26,27,28)/t16?,17-,18+,20?/m0/s1
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n/an/a 0.860n/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X


Bioorg Med Chem Lett 10: 2305-9 (2001)


BindingDB Entry DOI: 10.7270/Q25Q4VBR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM122443
PNG
(US8729078, I-54)
Show SMILES CC(C)(C)c1ccc2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccccn4)n3)c2=O)c1
Show InChI InChI=1S/C28H27N7O3/c1-28(2,3)18-10-11-19-17(13-18)14-31-35(27(19)38)23-8-6-7-22(21(23)16-36)34-15-20(25(29)37)26(33-34)32-24-9-4-5-12-30-24/h4-15,36H,16H2,1-3H3,(H2,29,37)(H,30,32,33)
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n/an/a 0.950n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JGX
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM287067
PNG
(8-(2-((1-acryloylazetidin-3-yl)(methyl)amino)ethyl...)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCN(C)C3CN(C3)C(=O)C=C)c2n1 |(-6.94,-1.38,;-6.94,.16,;-5.61,.93,;-5.61,2.47,;-4.28,3.24,;-2.94,2.47,;-1.61,3.24,;-.28,2.47,;1.06,3.24,;1.06,4.78,;-.28,5.55,;2.39,5.55,;2.39,7.09,;1.06,7.86,;3.72,4.78,;3.72,3.24,;5.06,2.47,;6.39,3.24,;2.39,2.47,;2.39,.93,;-.28,.93,;1.06,.16,;-1.61,.16,;-1.61,-1.38,;-.28,-2.15,;-.28,-3.69,;-1.61,-4.46,;1.06,-4.46,;1.46,-5.95,;2.94,-5.55,;2.55,-4.06,;4.28,-6.32,;4.28,-7.86,;5.61,-5.55,;6.94,-6.32,;-2.94,.93,;-4.28,.16,)|
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Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431385
PNG
(CHEMBL2346686)
Show SMILES Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2cc(OC(F)F)ccc12
Show InChI InChI=1S/C20H20F2N6O2/c1-20(2,3)26-18(29)12-8-23-17-16(12)25-13(9-24-17)15-11-7-10(30-19(21)22)5-6-14(11)28(4)27-15/h5-9,19H,1-4H3,(H,23,24)(H,26,29)
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50388190
PNG
(CHEMBL2057923)
Show SMILES Nc1[nH]nc2cc(nc(-c3ccc(Oc4ccccc4)cc3)c12)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H18N4O3/c26-24-22-21(28-29-24)14-20(15-6-8-17(9-7-15)25(30)31)27-23(22)16-10-12-19(13-11-16)32-18-4-2-1-3-5-18/h1-14H,(H,30,31)(H3,26,28,29)
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BTK by enzymatic assay


J Med Chem 55: 4539-50 (2012)


Article DOI: 10.1021/jm300035p
BindingDB Entry DOI: 10.7270/Q27H1KMF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50400047
PNG
(BIIB-057 | CHEMBL2177736 | US9579320, Example 87)
Show SMILES N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(c2)-n2nccn2)n1 |r|
Show InChI InChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50238810
PNG
(CHEMBL4092456)
Show SMILES COc1cc(OC)c(Cl)c(c1)-c1cc2cnc(NCCO)nc2n(CCc2ccc(NC(=O)C=C)cc2)c1=O
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n/an/a 1n/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM286984
PNG
(8-(3-(4-acryloylpiperazin-1-yl)propyl)-6-(2,6-dich...)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(CC3)C(=O)C=C)c2n1 |(-6.67,-.77,;-6.67,.77,;-5.33,1.54,;-5.33,3.08,;-4,3.85,;-2.67,3.08,;-1.33,3.85,;,3.08,;1.33,3.85,;1.33,5.39,;,6.16,;2.67,6.16,;2.67,7.7,;1.33,8.47,;4,5.39,;4,3.85,;5.33,3.08,;6.67,3.85,;2.67,3.08,;2.67,1.54,;,1.54,;1.33,.77,;-1.33,.77,;-1.33,-.77,;,-1.54,;,-3.08,;1.33,-3.85,;1.33,-5.39,;2.67,-6.16,;4,-5.39,;4,-3.85,;2.67,-3.08,;5.33,-6.16,;6.67,-5.39,;5.33,-7.7,;6.67,-8.47,;-2.67,1.54,;-4,.77,)|
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n/an/a 1.10n/an/an/an/an/an/a



Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50238809
PNG
(CHEMBL4084708)
Show SMILES COc1cc(OC)c(Cl)c(c1)-c1cc2cnc(NCCN3CCN(CC3)C(C)=O)nc2n(CCc2ccc(NC(=O)C=C)cc2)c1=O
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Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50054492
PNG
((S)-4-[(R)-2-((S)-3-Carbamimidoyl-2-hydroxy-cycloh...)
Show SMILES CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCCC(C1O)C(N)=N
Show InChI InChI=1S/C25H43N5O6/c1-4-8-15(9-5-2)23(33)29-18(14-20(31)36-3)25(35)30-13-7-12-19(30)24(34)28-17-11-6-10-16(21(17)32)22(26)27/h15-19,21,32H,4-14H2,1-3H3,(H3,26,27)(H,28,34)(H,29,33)/t16?,17-,18-,19+,21?/m0/s1
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Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro for inhibition of serine protease thrombin(FIIa).


J Med Chem 39: 4531-6 (1996)


Article DOI: 10.1021/jm960572n
BindingDB Entry DOI: 10.7270/Q28051QT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50054494
PNG
(2-({(S)-1-[((S)-3-Carbamimidoyl-2-hydroxy-cyclohex...)
Show SMILES COC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCC(C2O)C(N)=N)C1=O
Show InChI InChI=1S/C24H35N5O7S/c1-36-24(33)16-8-3-2-7-15(16)14-37(34,35)28-19-10-4-5-12-29(23(19)32)13-20(30)27-18-11-6-9-17(21(18)31)22(25)26/h2-3,7-8,17-19,21,28,31H,4-6,9-14H2,1H3,(H3,25,26)(H,27,30)/t17?,18-,19-,21?/m0/s1
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n/an/a 1.12n/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro for inhibition of serine protease thrombin(FIIa).


J Med Chem 39: 4531-6 (1996)


Article DOI: 10.1021/jm960572n
BindingDB Entry DOI: 10.7270/Q28051QT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM122427
PNG
(US8729078, I-37)
Show SMILES Cc1ccc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(ccc3c2=O)C(C)(C)C)nc1
Show InChI InChI=1S/C29H29N7O3/c1-17-8-11-25(31-13-17)33-27-21(26(30)38)15-35(34-27)23-6-5-7-24(22(23)16-37)36-28(39)20-10-9-19(29(2,3)4)12-18(20)14-32-36/h5-15,37H,16H2,1-4H3,(H2,30,38)(H,31,33,34)
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n/an/a 1.13n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...


US Patent US8729078 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JGX
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM287008
PNG
(8-(2-((1-acryloylazetidin-3-yl)oxy)ethyl)-6-(2,6-d...)
Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCOC3CN(C3)C(=O)C=C)c2n1 |(-6.94,-1.38,;-6.94,.16,;-5.61,.93,;-5.61,2.47,;-4.28,3.24,;-2.94,2.47,;-1.61,3.24,;-.28,2.47,;1.06,3.24,;1.06,4.78,;-.28,5.55,;2.39,5.55,;2.39,7.09,;1.06,7.86,;3.72,4.78,;3.72,3.24,;5.06,2.47,;6.39,3.24,;2.39,2.47,;2.39,.93,;-.28,.93,;1.06,.16,;-1.61,.16,;-1.61,-1.38,;-.28,-2.15,;-.28,-3.69,;1.06,-4.46,;1.46,-5.95,;2.94,-5.55,;2.55,-4.06,;4.28,-6.32,;4.28,-7.86,;5.61,-5.55,;6.94,-6.32,;-2.94,.93,;-4.28,.16,)|
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Principia Biopharma, Inc.

Curated by ChEMBL




J Med Chem 60: 6516-6527 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00360
BindingDB Entry DOI: 10.7270/Q2C53P3H
More data for this
Ligand-Target Pair
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