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Compile Data Set for Download or QSAR

Found 1512 hits with Last Name = 'rose' and Initial = 'jw'   
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
O94806/P05129/P05771/P17252/P24723/P41743/Q02156/Q04759/Q05513/Q05655/Q15139


(Homo sapiens (Human))		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 |r|
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/a 0.0800n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition Protein kinase C (PKC)

J Med Chem 45: 3772-93 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7JD9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50117342
PNG
(4-[6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-pip...)
Show SMILES COCCOc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(Oc4cccc5cnccc45)cc3)c2cc1OCCOC
Show InChI InChI=1S/C34H36N6O6/c1-42-16-18-44-31-20-28-29(21-32(31)45-19-17-43-2)36-23-37-33(28)39-12-14-40(15-13-39)34(41)38-25-6-8-26(9-7-25)46-30-5-3-4-24-22-35-11-10-27(24)30/h3-11,20-23H,12-19H2,1-2H3,(H,38,41)
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n/an/a 0.400n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma

J Med Chem 45: 3772-93 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7JD9
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50117334
PNG
(4-[6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-pip...)
Show SMILES COCCOc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)c2cc1OCCOC
Show InChI InChI=1S/C35H37N5O6/c1-42-17-19-44-32-22-30-31(23-33(32)45-20-18-43-2)36-24-37-34(30)39-13-15-40(16-14-39)35(41)38-27-8-11-28(12-9-27)46-29-10-7-25-5-3-4-6-26(25)21-29/h3-12,21-24H,13-20H2,1-2H3,(H,38,41)
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n/an/a 0.400n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma

J Med Chem 45: 3772-93 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7JD9
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM100350
PNG
(US10533001, Example 99 | US11414410, Example 99 | ...)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C19H25N7O3S/c1-30(28,29)26-10-8-25(9-11-26)15-6-4-14(5-7-15)23-19-21-12-16(17(20)27)18(24-19)22-13-2-3-13/h4-7,12-13H,2-3,8-11H2,1H3,(H2,20,27)(H2,21,22,23,24)
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n/an/a 0.800n/an/an/an/an/an/a



PORTOLA PHARMACEUTICALS, INC.

US Patent


Assay Description
Syk and JAK: The activity of a specified compound as an inhibitor of a JAK kinase may be assessed in vitro or in vivo. In some embodiments, the activ...

US Patent US10533001 (2020)


BindingDB Entry DOI: 10.7270/Q2Z03BJR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM100350
PNG
(US10533001, Example 99 | US11414410, Example 99 | ...)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C19H25N7O3S/c1-30(28,29)26-10-8-25(9-11-26)15-6-4-14(5-7-15)23-19-21-12-16(17(20)27)18(24-19)22-13-2-3-13/h4-7,12-13H,2-3,8-11H2,1H3,(H2,20,27)(H2,21,22,23,24)
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n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
The kinase reaction is performed in a black U-bottom 96-well microtitre plate. The final reaction volume is 50 μL and contains a final concentra...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZQP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM100350
PNG
(US10533001, Example 99 | US11414410, Example 99 | ...)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C19H25N7O3S/c1-30(28,29)26-10-8-25(9-11-26)15-6-4-14(5-7-15)23-19-21-12-16(17(20)27)18(24-19)22-13-2-3-13/h4-7,12-13H,2-3,8-11H2,1H3,(H2,20,27)(H2,21,22,23,24)
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n/an/a 0.800 2.70n/an/an/an/an/a



Portola Pharmaceuticals, Inc.

US Patent


Assay Description
ATP-site dependent competition binding assay using Ambit KinomeScan Screening kit.

US Patent US8501944 (2013)


BindingDB Entry DOI: 10.7270/Q20Z71W0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM290819
PNG
((S)-4-(3-(2H-1,2,3-triazol-2-yl)phenylamino)-2-(1-...)
Show SMILES COC[C@H](CN)Nc1ncc(C(N)=O)c(Nc2cccc(c2)-n2nccn2)n1 |r|
Show InChI InChI=1S/C17H21N9O2/c1-28-10-12(8-18)24-17-20-9-14(15(19)27)16(25-17)23-11-3-2-4-13(7-11)26-21-5-6-22-26/h2-7,9,12H,8,10,18H2,1H3,(H2,19,27)(H2,20,23,24,25)/t12-/m0/s1
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n/an/a<1n/an/an/an/a7.525



Portola Pharmaceuticals, Inc.

US Patent


Assay Description
Potency of candidate molecules for inhibiting syk tyrosine phosphorylation activity is assessed by measuring the ability of a test compound to inhibi...

US Patent US9579320 (2017)


BindingDB Entry DOI: 10.7270/Q2K07692
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))		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 |r|
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/a<1n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Extracellular signal-regulated kinase 2 (Erk2)

J Med Chem 45: 3772-93 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7JD9
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 6


(Homo sapiens (Human))		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 |r|
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/a<1n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mitogen activated protein kinase kinase 6

J Med Chem 45: 3772-93 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7JD9
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 4


(Homo sapiens (Human))		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 |r|
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/a<1n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mitogen activated protein kinase kinase 4

J Med Chem 45: 3772-93 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7JD9
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50117354
PNG
(4-[6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-pip...)
Show SMILES COCCOc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(Oc4cccc5[nH]ccc45)cc3)c2cc1OCCOC
Show InChI InChI=1S/C33H36N6O6/c1-41-16-18-43-30-20-26-28(21-31(30)44-19-17-42-2)35-22-36-32(26)38-12-14-39(15-13-38)33(40)37-23-6-8-24(9-7-23)45-29-5-3-4-27-25(29)10-11-34-27/h3-11,20-22,34H,12-19H2,1-2H3,(H,37,40)
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n/an/a 1n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma

J Med Chem 45: 3772-93 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7JD9
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



Portola Pharmaceuticals, Inc.

US Patent


Assay Description
Employing the Milipore panel of purified kinases EXAMPLE 87 (IC50=1 nM) inhibited 98% of purified Syk kinase activity at 50 nM. IC50 values were dete...

US Patent US8952027 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NV0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50143844
PNG
(3-{[2-(4-Carbamimidoyl-phenyl)-1-oxo-2,8-diaza-spi...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)N1CCC2(CCN(C2=O)c2ccc(cc2)C(N)=N)CC1)C(O)=O
Show InChI InChI=1S/C26H32N6O6S/c1-17-2-8-20(9-3-17)39(37,38)30-21(23(33)34)16-29-25(36)31-13-10-26(11-14-31)12-15-32(24(26)35)19-6-4-18(5-7-19)22(27)28/h2-9,21,30H,10-16H2,1H3,(H3,27,28)(H,29,36)(H,33,34)/t21-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Tested for inhibition of the binding of fibrinogen to purified human GPIIb-IIIa in a 96-well format (ELISA assay)

J Med Chem 47: 2037-61 (2004)


Article DOI: 10.1021/jm030354b
BindingDB Entry DOI: 10.7270/Q2FQ9W1H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50092123
PNG
(((S)-1-{2-[4-(N-Hydroxycarbamimidoyl)-benzoylamino...)
Show SMILES CCOC(=O)COC1CCN(CC1)C(=O)[C@H](C)NC(=O)c1ccc(cc1)C(=N)NO
Show InChI InChI=1S/C20H28N4O6/c1-3-29-17(25)12-30-16-8-10-24(11-9-16)20(27)13(2)22-19(26)15-6-4-14(5-7-15)18(21)23-28/h4-7,13,16,28H,3,8-12H2,1-2H3,(H2,21,23)(H,22,26)/t13-/m0/s1
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n/an/a 1.14n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Tested for inhibition of the binding of fibrinogen to purified human GPIIb-IIIa in a 96-well format (ELISA assay)

J Med Chem 47: 2037-61 (2004)


Article DOI: 10.1021/jm030354b
BindingDB Entry DOI: 10.7270/Q2FQ9W1H
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50117330
PNG
(4-[6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-pip...)
Show SMILES COCCOc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(cc3)C(C)(C)C)c2cc1OCCOC
Show InChI InChI=1S/C29H39N5O5/c1-29(2,3)21-6-8-22(9-7-21)32-28(35)34-12-10-33(11-13-34)27-23-18-25(38-16-14-36-4)26(39-17-15-37-5)19-24(23)30-20-31-27/h6-9,18-20H,10-17H2,1-5H3,(H,32,35)
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n/an/a 1.40n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma

J Med Chem 45: 3772-93 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7JD9
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50117348
PNG
(4-[6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-pip...)
Show SMILES COCCOc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(Oc4cccc5ncccc45)cc3)c2cc1OCCOC
Show InChI InChI=1S/C34H36N6O6/c1-42-17-19-44-31-21-27-29(22-32(31)45-20-18-43-2)36-23-37-33(27)39-13-15-40(16-14-39)34(41)38-24-8-10-25(11-9-24)46-30-7-3-6-28-26(30)5-4-12-35-28/h3-12,21-23H,13-20H2,1-2H3,(H,38,41)
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n/an/a 1.60n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma

J Med Chem 45: 3772-93 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7JD9
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50061849
PNG
((S)-2-Benzenesulfonylamino-3-{3-[(5-carbamimidoyl-...)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)NCCC(=O)NC[C@H](NS(=O)(=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C22H23N5O7S/c23-20(24)13-6-7-17-14(10-13)11-18(34-17)21(29)25-9-8-19(28)26-12-16(22(30)31)27-35(32,33)15-4-2-1-3-5-15/h1-7,10-11,16,27H,8-9,12H2,(H3,23,24)(H,25,29)(H,26,28)(H,30,31)/t16-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of fibrinogen binding to purified immobilized glycoprotein (fibrinogen receptor).

J Med Chem 40: 4308-18 (1998)


Article DOI: 10.1021/jm9704863
BindingDB Entry DOI: 10.7270/Q2HM57KW
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50117337
PNG
(4-[7-(2-Methoxy-ethoxy)-quinazolin-4-yl]-piperazin...)
Show SMILES COCCOc1ccc2c(ncnc2c1)N1CCN(CC1)C(=O)Nc1ccc(Oc2ccc3[nH]ccc3c2)cc1
Show InChI InChI=1S/C30H30N6O4/c1-38-16-17-39-24-6-8-26-28(19-24)32-20-33-29(26)35-12-14-36(15-13-35)30(37)34-22-2-4-23(5-3-22)40-25-7-9-27-21(18-25)10-11-31-27/h2-11,18-20,31H,12-17H2,1H3,(H,34,37)
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Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma

J Med Chem 45: 3772-93 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7JD9
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50061847
PNG
((S)-2-(Butane-1-sulfonylamino)-3-{3-[(5-carbamimid...)
Show SMILES CCCCS(=O)(=O)N[C@@H](CNC(=O)CCNC(=O)c1cc2cc(ccc2o1)C(N)=N)C(O)=O
Show InChI InChI=1S/C20H27N5O7S/c1-2-3-8-33(30,31)25-14(20(28)29)11-24-17(26)6-7-23-19(27)16-10-13-9-12(18(21)22)4-5-15(13)32-16/h4-5,9-10,14,25H,2-3,6-8,11H2,1H3,(H3,21,22)(H,23,27)(H,24,26)(H,28,29)/t14-/m0/s1
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COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of fibrinogen binding to purified immobilized glycoprotein (fibrinogen receptor).

J Med Chem 40: 4308-18 (1998)


Article DOI: 10.1021/jm9704863
BindingDB Entry DOI: 10.7270/Q2HM57KW
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50143865
PNG
((S)-3-{[3-(4-Carbamimidoyl-phenyl)-1-methyl-2,4-di...)
Show SMILES CN1C(=O)N(C(=O)C11CCN(CC1)C(=O)NC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(O)=O)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C26H31N7O7S/c1-16-3-9-19(10-4-16)41(39,40)30-20(22(34)35)15-29-24(37)32-13-11-26(12-14-32)23(36)33(25(38)31(26)2)18-7-5-17(6-8-18)21(27)28/h3-10,20,30H,11-15H2,1-2H3,(H3,27,28)(H,29,37)(H,34,35)/t20-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Tested for inhibition of the binding of fibrinogen to purified human GPIIb-IIIa in a 96-well format (ELISA assay)

J Med Chem 47: 2037-61 (2004)


Article DOI: 10.1021/jm030354b
BindingDB Entry DOI: 10.7270/Q2FQ9W1H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50061839
PNG
(2-(Butane-1-sulfonylamino)-3-{3-[(6-carbamimidoyl-...)
Show SMILES CCCCS(=O)(=O)NC(CNC(=O)CCNC(=O)c1c[nH]c2cc(ccc12)C(N)=N)C(O)=O
Show InChI InChI=1S/C20H28N6O6S/c1-2-3-8-33(31,32)26-16(20(29)30)11-25-17(27)6-7-23-19(28)14-10-24-15-9-12(18(21)22)4-5-13(14)15/h4-5,9-10,16,24,26H,2-3,6-8,11H2,1H3,(H3,21,22)(H,23,28)(H,25,27)(H,29,30)
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COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of fibrinogen binding to purified immobilized glycoprotein (fibrinogen receptor).

J Med Chem 40: 4308-18 (1998)


Article DOI: 10.1021/jm9704863
BindingDB Entry DOI: 10.7270/Q2HM57KW
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50061840
PNG
((S)-3-{3-[(5-Carbamimidoyl-benzofuran-2-carbonyl)-...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)N[C@@H](CNC(=O)CCNC(=O)c1cc2cc(ccc2o1)C(N)=N)C(O)=O
Show InChI InChI=1S/C28H30N6O7S/c1-34(2)21-7-3-6-19-18(21)5-4-8-24(19)42(39,40)33-20(28(37)38)15-32-25(35)11-12-31-27(36)23-14-17-13-16(26(29)30)9-10-22(17)41-23/h3-10,13-14,20,33H,11-12,15H2,1-2H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)/t20-/m0/s1
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COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of fibrinogen binding to purified immobilized glycoprotein (fibrinogen receptor).

J Med Chem 40: 4308-18 (1998)


Article DOI: 10.1021/jm9704863
BindingDB Entry DOI: 10.7270/Q2HM57KW
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50061859
PNG
(2-(Butane-1-sulfonylamino)-3-{3-[(6-carbamimidoyl-...)
Show SMILES CCCCS(=O)(=O)NC(CNC(=O)CCNC(=O)c1[nH]nc2cc(ccc12)C(N)=N)C(O)=O
Show InChI InChI=1S/C19H27N7O6S/c1-2-3-8-33(31,32)26-14(19(29)30)10-23-15(27)6-7-22-18(28)16-12-5-4-11(17(20)21)9-13(12)24-25-16/h4-5,9,14,26H,2-3,6-8,10H2,1H3,(H3,20,21)(H,22,28)(H,23,27)(H,24,25)(H,29,30)
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COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of fibrinogen binding to purified immobilized glycoprotein (fibrinogen receptor).

J Med Chem 40: 4308-18 (1998)


Article DOI: 10.1021/jm9704863
BindingDB Entry DOI: 10.7270/Q2HM57KW
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50061862
PNG
((S)-3-{3-[(5-Carbamimidoyl-benzofuran-2-carbonyl)-...)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)NCCC(=O)NC[C@H](NS(=O)(=O)c1ccc(I)cc1)C(O)=O
Show InChI InChI=1S/C22H22IN5O7S/c23-14-2-4-15(5-3-14)36(33,34)28-16(22(31)32)11-27-19(29)7-8-26-21(30)18-10-13-9-12(20(24)25)1-6-17(13)35-18/h1-6,9-10,16,28H,7-8,11H2,(H3,24,25)(H,26,30)(H,27,29)(H,31,32)/t16-/m0/s1
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COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of fibrinogen binding to purified immobilized glycoprotein (fibrinogen receptor).

J Med Chem 40: 4308-18 (1998)


Article DOI: 10.1021/jm9704863
BindingDB Entry DOI: 10.7270/Q2HM57KW
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50111398
PNG
((S)-2-(Isoxazole-4-sulfonylamino)-5-oxo-5-(2-pyrid...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCC2(CCN(C2)c2ccncc2)CC1)NS(=O)(=O)c1cnoc1
Show InChI InChI=1S/C21H27N5O6S/c27-19(2-1-18(20(28)29)24-33(30,31)17-13-23-32-14-17)25-10-5-21(6-11-25)7-12-26(15-21)16-3-8-22-9-4-16/h3-4,8-9,13-14,18,24H,1-2,5-7,10-12,15H2,(H,28,29)/t18-/m0/s1
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COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
In vitro activity to block the binding of fibrinogen to purified human fibrinogen receptor.

Bioorg Med Chem Lett 12: 1103-7 (2002)


BindingDB Entry DOI: 10.7270/Q2H131BN
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50092109
PNG
(3-{(S)-3-[1-(4-Carbamimidoyl-phenyl)-2-oxo-pyrroli...)
Show SMILES CCOC(=O)CCNC(=O)N[C@H]1CCN(C1=O)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C17H23N5O4/c1-2-26-14(23)7-9-20-17(25)21-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)19/h3-6,13H,2,7-10H2,1H3,(H3,18,19)(H2,20,21,25)/t13-/m0/s1
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n/an/a 2.38n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Tested for inhibition of the binding of fibrinogen to purified human GPIIb-IIIa in a 96-well format (ELISA assay)

J Med Chem 47: 2037-61 (2004)


Article DOI: 10.1021/jm030354b
BindingDB Entry DOI: 10.7270/Q2FQ9W1H
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50117335
PNG
(4-[6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-pip...)
Show SMILES COCCOc1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(Oc4ccc(Br)cc4)cc3)c2cc1OCCOC
Show InChI InChI=1S/C31H34BrN5O6/c1-39-15-17-41-28-19-26-27(20-29(28)42-18-16-40-2)33-21-34-30(26)36-11-13-37(14-12-36)31(38)35-23-5-9-25(10-6-23)43-24-7-3-22(32)4-8-24/h3-10,19-21H,11-18H2,1-2H3,(H,35,38)
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n/an/a 2.40n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma

J Med Chem 45: 3772-93 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7JD9
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM100350
PNG
(US10533001, Example 99 | US11414410, Example 99 | ...)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C19H25N7O3S/c1-30(28,29)26-10-8-25(9-11-26)15-6-4-14(5-7-15)23-19-21-12-16(17(20)27)18(24-19)22-13-2-3-13/h4-7,12-13H,2-3,8-11H2,1H3,(H2,20,27)(H2,21,22,23,24)
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n/an/a 3.20n/an/an/an/an/an/a


TBA

Assay Description
The kinase reaction is performed in a black U-bottom 96-well microtitre plate. The final reaction volume is 50 μL and contains a final concentra...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZQP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM100350
PNG
(US10533001, Example 99 | US11414410, Example 99 | ...)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C19H25N7O3S/c1-30(28,29)26-10-8-25(9-11-26)15-6-4-14(5-7-15)23-19-21-12-16(17(20)27)18(24-19)22-13-2-3-13/h4-7,12-13H,2-3,8-11H2,1H3,(H2,20,27)(H2,21,22,23,24)
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n/an/a 3.20n/an/an/an/an/an/a



PORTOLA PHARMACEUTICALS, INC.

US Patent


Assay Description
Syk and JAK: The activity of a specified compound as an inhibitor of a JAK kinase may be assessed in vitro or in vivo. In some embodiments, the activ...

US Patent US10533001 (2020)


BindingDB Entry DOI: 10.7270/Q2Z03BJR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM100350
PNG
(US10533001, Example 99 | US11414410, Example 99 | ...)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
Show InChI InChI=1S/C19H25N7O3S/c1-30(28,29)26-10-8-25(9-11-26)15-6-4-14(5-7-15)23-19-21-12-16(17(20)27)18(24-19)22-13-2-3-13/h4-7,12-13H,2-3,8-11H2,1H3,(H2,20,27)(H2,21,22,23,24)
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n/an/a 3.20 5.10n/an/an/an/an/a



Portola Pharmaceuticals, Inc.

US Patent


Assay Description
ATP-site dependent competition binding assay using Ambit KinomeScan Screening kit.

US Patent US8501944 (2013)


BindingDB Entry DOI: 10.7270/Q20Z71W0
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50143842
PNG
(3-{[2-(4-Carbamimidoyl-phenyl)-1-oxo-2,8-diaza-spi...)
Show SMILES NC(=N)c1ccc(cc1)N1CCC2(CCN(CC2)C(=O)NCCC(O)=O)C1=O
Show InChI InChI=1S/C19H25N5O4/c20-16(21)13-1-3-14(4-2-13)24-12-8-19(17(24)27)6-10-23(11-7-19)18(28)22-9-5-15(25)26/h1-4H,5-12H2,(H3,20,21)(H,22,28)(H,25,26)
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n/an/a 3.90n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Tested for inhibition of the binding of fibrinogen to purified human GPIIb-IIIa in a 96-well format (ELISA assay)

J Med Chem 47: 2037-61 (2004)


Article DOI: 10.1021/jm030354b
BindingDB Entry DOI: 10.7270/Q2FQ9W1H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50143872
PNG
((R)-5-[2-(4-Carbamimidoyl-phenyl)-1-oxo-2,8-diaza-...)
Show SMILES C[C@@H](CC(O)=O)CC(=O)N1CCC2(CCN(C2=O)c2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1S/C21H28N4O4/c1-14(13-18(27)28)12-17(26)24-9-6-21(7-10-24)8-11-25(20(21)29)16-4-2-15(3-5-16)19(22)23/h2-5,14H,6-13H2,1H3,(H3,22,23)(H,27,28)/t14-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Tested for inhibition of the binding of fibrinogen to purified human GPIIb-IIIa in a 96-well format (ELISA assay)

J Med Chem 47: 2037-61 (2004)


Article DOI: 10.1021/jm030354b
BindingDB Entry DOI: 10.7270/Q2FQ9W1H
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50117314
PNG
(4-{6-Methoxy-7-[3-(2-methyl-piperidin-1-yl)-propox...)
Show SMILES COc1cc2c(ncnc2cc1OCCCN1CCCCC1C)N1CCN(CC1)C(=O)Nc1ccc(OC(C)C)cc1
Show InChI InChI=1S/C32H44N6O4/c1-23(2)42-26-11-9-25(10-12-26)35-32(39)38-17-15-37(16-18-38)31-27-20-29(40-4)30(21-28(27)33-22-34-31)41-19-7-14-36-13-6-5-8-24(36)3/h9-12,20-24H,5-8,13-19H2,1-4H3,(H,35,39)
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n/an/a<4n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma

J Med Chem 45: 3772-93 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7JD9
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50117312
PNG
(4-{6-Methoxy-7-[3-(4-methyl-piperidin-1-yl)-propox...)
Show SMILES COc1cc2c(ncnc2cc1OCCCN1CCC(C)CC1)N1CCN(CC1)C(=O)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C30H37N7O3/c1-22-8-11-35(12-9-22)10-3-17-40-28-19-26-25(18-27(28)39-2)29(33-21-32-26)36-13-15-37(16-14-36)30(38)34-24-6-4-23(20-31)5-7-24/h4-7,18-19,21-22H,3,8-17H2,1-2H3,(H,34,38)
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Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma

J Med Chem 45: 3772-93 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7JD9
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50117326
PNG
(4-{6-Methoxy-7-[3-(2-methyl-piperidin-1-yl)-propox...)
Show SMILES COc1cc2c(ncnc2cc1OCCCN1CCCCC1C)N1CCN(CC1)C(=O)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C30H37N7O3/c1-22-6-3-4-11-35(22)12-5-17-40-28-19-26-25(18-27(28)39-2)29(33-21-32-26)36-13-15-37(16-14-36)30(38)34-24-9-7-23(20-31)8-10-24/h7-10,18-19,21-22H,3-6,11-17H2,1-2H3,(H,34,38)
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n/an/a<4n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma

J Med Chem 45: 3772-93 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7JD9
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50117311
PNG
(4-{6-Methoxy-7-[3-(4-methyl-piperidin-1-yl)-propox...)
Show SMILES COc1cc2c(ncnc2cc1OCCCN1CCC(C)CC1)N1CCN(CC1)C(=O)Nc1ccc(OC(C)C)cc1
Show InChI InChI=1S/C32H44N6O4/c1-23(2)42-26-8-6-25(7-9-26)35-32(39)38-17-15-37(16-18-38)31-27-20-29(40-4)30(21-28(27)33-22-34-31)41-19-5-12-36-13-10-24(3)11-14-36/h6-9,20-24H,5,10-19H2,1-4H3,(H,35,39)
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n/an/a<4n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma

J Med Chem 45: 3772-93 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7JD9
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50143849
PNG
(5-[2-(4-Carbamimidoyl-phenyl)-1-oxo-2,8-diaza-spir...)
Show SMILES NC(=N)c1ccc(cc1)N1CCC2(CCN(CC2)C(=O)CCCC(O)=O)C1=O
Show InChI InChI=1S/C20H26N4O4/c21-18(22)14-4-6-15(7-5-14)24-13-10-20(19(24)28)8-11-23(12-9-20)16(25)2-1-3-17(26)27/h4-7H,1-3,8-13H2,(H3,21,22)(H,26,27)
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n/an/a 4n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Tested for inhibition of the binding of fibrinogen to purified human GPIIb-IIIa in a 96-well format (ELISA assay)

J Med Chem 47: 2037-61 (2004)


Article DOI: 10.1021/jm030354b
BindingDB Entry DOI: 10.7270/Q2FQ9W1H
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50396073
PNG
(CHEMBL1235110)
Show SMILES Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1 |r|
Show InChI InChI=1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Portola Pharmaceuticals, Inc.

US Patent


Assay Description
SYK tyrosine phosphorylation activity is measured using the LANCE Technology developed by Perkin Elmer Life and Analytical Sciences (Boston, Mass.). ...

US Patent US8952027 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9NV0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50111419
PNG
(3-Oxo-3-[4-(2-pyridin-4-yl-2,8-diaza-spiro[4.5]dec...)
Show SMILES OC(=O)CC(=O)N1CCC(CC1)C(=O)N1CCC2(CCN(C2)c2ccncc2)CC1
Show InChI InChI=1S/C22H30N4O4/c27-19(15-20(28)29)24-10-3-17(4-11-24)21(30)25-12-5-22(6-13-25)7-14-26(16-22)18-1-8-23-9-2-18/h1-2,8-9,17H,3-7,10-16H2,(H,28,29)
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n/an/a 4n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
In vitro activity to block the binding of fibrinogen to purified human fibrinogen receptor.

Bioorg Med Chem Lett 12: 1103-7 (2002)


BindingDB Entry DOI: 10.7270/Q2H131BN
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50143866
PNG
(3-{[2-(4-Carbamimidoyl-phenyl)-1-oxo-2,8-diaza-spi...)
Show SMILES CC(CC(O)=O)NC(=O)N1CCC2(CCN(C2=O)c2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1S/C20H27N5O4/c1-13(12-16(26)27)23-19(29)24-9-6-20(7-10-24)8-11-25(18(20)28)15-4-2-14(3-5-15)17(21)22/h2-5,13H,6-12H2,1H3,(H3,21,22)(H,23,29)(H,26,27)
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Tested for inhibition of the binding of fibrinogen to purified human GPIIb-IIIa in a 96-well format (ELISA assay)

J Med Chem 47: 2037-61 (2004)


Article DOI: 10.1021/jm030354b
BindingDB Entry DOI: 10.7270/Q2FQ9W1H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50143842
PNG
(3-{[2-(4-Carbamimidoyl-phenyl)-1-oxo-2,8-diaza-spi...)
Show SMILES NC(=N)c1ccc(cc1)N1CCC2(CCN(CC2)C(=O)NCCC(O)=O)C1=O
Show InChI InChI=1S/C19H25N5O4/c20-16(21)13-1-3-14(4-2-13)24-12-8-19(17(24)27)6-10-23(11-7-19)18(28)22-9-5-15(25)26/h1-4H,5-12H2,(H3,20,21)(H,22,28)(H,25,26)
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n/an/a 4n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Tested for inhibition of the binding of fibrinogen to purified human GPIIb-IIIa in a 96-well format (ELISA assay)

J Med Chem 47: 2037-61 (2004)


Article DOI: 10.1021/jm030354b
BindingDB Entry DOI: 10.7270/Q2FQ9W1H
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))		BDBM50117312
PNG
(4-{6-Methoxy-7-[3-(4-methyl-piperidin-1-yl)-propox...)
Show SMILES COc1cc2c(ncnc2cc1OCCCN1CCC(C)CC1)N1CCN(CC1)C(=O)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C30H37N7O3/c1-22-8-11-35(12-9-22)10-3-17-40-28-19-26-25(18-27(28)39-2)29(33-21-32-26)36-13-15-37(16-14-36)30(38)34-24-6-4-23(20-31)5-7-24/h4-7,18-19,21-22H,3,8-17H2,1-2H3,(H,34,38)
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n/an/a 4n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of chimeric PDGF receptor with c-kit cytoplasmic domain phosphorylation in CHO cells

J Med Chem 45: 3772-93 (2002)


BindingDB Entry DOI: 10.7270/Q2WW7JD9
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50143840
PNG
((S)-5-[2-(4-Carbamimidoyl-phenyl)-1-oxo-2,8-diaza-...)
Show SMILES C[C@H](CC(O)=O)CC(=O)N1CCC2(CCN(C2=O)c2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1S/C21H28N4O4/c1-14(13-18(27)28)12-17(26)24-9-6-21(7-10-24)8-11-25(20(21)29)16-4-2-15(3-5-16)19(22)23/h2-5,14H,6-13H2,1H3,(H3,22,23)(H,27,28)/t14-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Tested for inhibition of the binding of fibrinogen to purified human GPIIb-IIIa in a 96-well format (ELISA assay)

J Med Chem 47: 2037-61 (2004)


Article DOI: 10.1021/jm030354b
BindingDB Entry DOI: 10.7270/Q2FQ9W1H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50143874
PNG
((R)-3-{[2-(4-Carbamimidoyl-phenyl)-1-oxo-2,8-diaza...)
Show SMILES C[C@H](CC(O)=O)NC(=O)N1CCC2(CCN(C2=O)c2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1S/C20H27N5O4/c1-13(12-16(26)27)23-19(29)24-9-6-20(7-10-24)8-11-25(18(20)28)15-4-2-14(3-5-15)17(21)22/h2-5,13H,6-12H2,1H3,(H3,21,22)(H,23,29)(H,26,27)/t13-/m1/s1
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Tested for inhibition of the binding of fibrinogen to purified human GPIIb-IIIa in a 96-well format (ELISA assay)

J Med Chem 47: 2037-61 (2004)


Article DOI: 10.1021/jm030354b
BindingDB Entry DOI: 10.7270/Q2FQ9W1H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50143850
PNG
(2-Butoxycarbonylamino-5-[2-(4-carbamimidoyl-phenyl...)
Show SMILES CCCCOC(=O)N[C@@H](CCC(=O)N1CCC2(CCN(C2=O)c2ccc(cc2)C(N)=N)CC1)C(O)=O
Show InChI InChI=1S/C25H35N5O6/c1-2-3-16-36-24(35)28-19(22(32)33)8-9-20(31)29-13-10-25(11-14-29)12-15-30(23(25)34)18-6-4-17(5-7-18)21(26)27/h4-7,19H,2-3,8-16H2,1H3,(H3,26,27)(H,28,35)(H,32,33)/t19-/m0/s1
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Tested for inhibition of the binding of fibrinogen to purified human GPIIb-IIIa in a 96-well format (ELISA assay)

J Med Chem 47: 2037-61 (2004)


Article DOI: 10.1021/jm030354b
BindingDB Entry DOI: 10.7270/Q2FQ9W1H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50143864
PNG
(5-[2-(4-Carbamimidoyl-phenyl)-1-oxo-2,8-diaza-spir...)
Show SMILES Cc1noc(C)c1S(=O)(=O)N[C@@H](CCC(=O)N1CCC2(CCN(C2=O)c2ccc(cc2)C(N)=N)CC1)C(O)=O
Show InChI InChI=1S/C25H32N6O7S/c1-15-21(16(2)38-28-15)39(36,37)29-19(23(33)34)7-8-20(32)30-12-9-25(10-13-30)11-14-31(24(25)35)18-5-3-17(4-6-18)22(26)27/h3-6,19,29H,7-14H2,1-2H3,(H3,26,27)(H,33,34)/t19-/m0/s1
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Tested for inhibition of the binding of fibrinogen to purified human GPIIb-IIIa in a 96-well format (ELISA assay)

J Med Chem 47: 2037-61 (2004)


Article DOI: 10.1021/jm030354b
BindingDB Entry DOI: 10.7270/Q2FQ9W1H
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM290809
PNG
(2-((1R,2S)-2-aminocyclohexylamino)-4-(6-methoxynap...)
Show SMILES COc1ccc2cc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)ccc2c1 |r|
Show InChI InChI=1S/C22H26N6O2/c1-30-16-9-7-13-10-15(8-6-14(13)11-16)26-21-17(20(24)29)12-25-22(28-21)27-19-5-3-2-4-18(19)23/h6-12,18-19H,2-5,23H2,1H3,(H2,24,29)(H2,25,26,27,28)/t18-,19+/m0/s1
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n/an/a 5.5n/an/an/an/a7.525



Portola Pharmaceuticals, Inc.

US Patent


Assay Description
Potency of candidate molecules for inhibiting syk tyrosine phosphorylation activity is assessed by measuring the ability of a test compound to inhibi...

US Patent US9579320 (2017)


BindingDB Entry DOI: 10.7270/Q2K07692
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM290831
PNG
(2-((1R,2S)-2-aminocyclohexylamino)-4-(1-ethyl-1H-i...)
Show SMILES CCn1ccc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)cccc12 |r|
Show InChI InChI=1S/C21H27N7O/c1-2-28-11-10-13-16(8-5-9-18(13)28)25-20-14(19(23)29)12-24-21(27-20)26-17-7-4-3-6-15(17)22/h5,8-12,15,17H,2-4,6-7,22H2,1H3,(H2,23,29)(H2,24,25,26,27)/t15-,17+/m0/s1
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n/an/a 5.5n/an/an/an/a7.525



Portola Pharmaceuticals, Inc.

US Patent


Assay Description
Potency of candidate molecules for inhibiting syk tyrosine phosphorylation activity is assessed by measuring the ability of a test compound to inhibi...

US Patent US9579320 (2017)


BindingDB Entry DOI: 10.7270/Q2K07692
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM291025
PNG
((S)-2-(2-aminobutylamino)-4-(1-ethyl-1H-indol-4-yl...)
Show SMILES CC[C@H](N)CNc1ncc(C(N)=O)c(Nc2cccc3n(CC)ccc23)n1 |r|
Show InChI InChI=1S/C19H25N7O/c1-3-12(20)10-22-19-23-11-14(17(21)27)18(25-19)24-15-6-5-7-16-13(15)8-9-26(16)4-2/h5-9,11-12H,3-4,10,20H2,1-2H3,(H2,21,27)(H2,22,23,24,25)/t12-/m0/s1
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n/an/a 5.5n/an/an/an/a7.525



Portola Pharmaceuticals, Inc.

US Patent


Assay Description
Potency of candidate molecules for inhibiting syk tyrosine phosphorylation activity is assessed by measuring the ability of a test compound to inhibi...

US Patent US9579320 (2017)


BindingDB Entry DOI: 10.7270/Q2K07692
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM365380
PNG
(US10533001, Example 41 | US11414410, Example 41 | ...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(N)=O)c(N[C@@H]3CC[C@@H](CC3)NC(=O)OCc3ccccc3)n2)cc1 |r,wU:23.23,26.30,(-14.41,-44.65,;-14.01,-46.14,;-15.35,-46.91,;-12.68,-46.91,;-11.35,-46.14,;-10.01,-46.91,;-10.01,-48.45,;-11.35,-49.22,;-12.68,-48.45,;-8.68,-49.22,;-8.68,-50.76,;-7.34,-51.53,;-6.01,-50.76,;-4.68,-51.53,;-3.34,-50.76,;-2.01,-51.53,;-.68,-50.76,;-.68,-49.22,;.66,-48.45,;1.99,-49.22,;.66,-46.91,;-2.01,-48.45,;-2.01,-46.91,;-3.34,-46.14,;-3.34,-44.6,;-4.68,-43.83,;-6.01,-44.6,;-6.01,-46.14,;-4.68,-46.91,;-7.34,-43.83,;-8.68,-44.6,;-8.68,-46.14,;-10.01,-43.83,;-10.01,-41.77,;-8.23,-40.75,;-8.23,-38.69,;-6.46,-37.67,;-4.68,-38.69,;-4.68,-40.75,;-6.46,-41.77,;-3.34,-49.22,;-6.01,-49.22,;-7.34,-48.45,)|
Show InChI InChI=1S/C31H38N8O4/c1-21(40)38-15-17-39(18-16-38)26-13-11-24(12-14-26)35-30-33-19-27(28(32)41)29(37-30)34-23-7-9-25(10-8-23)36-31(42)43-20-22-5-3-2-4-6-22/h2-6,11-14,19,23,25H,7-10,15-18,20H2,1H3,(H2,32,41)(H,36,42)(H2,33,34,35,37)/t23-,25+
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n/an/a 5.5n/an/an/an/an/an/a


TBA

Assay Description
The kinase reaction is performed in a black U-bottom 96-well microtitre plate. The final reaction volume is 50 μL and contains a final concentra...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZQP
More data for this
Ligand-Target Pair
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