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Compile Data Set for Download or QSAR

Found 506 hits with Last Name = 'volkots' and Initial = 'd'   
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
Prothrombin


(Homo sapiens (Human))		BDBM50125017
PNG
(CHEMBL350976 | N-((R)-5-Guanidino-2-phenylmethanes...)
Show SMILES NC(=N)NCCC[C@@H](NCC(=O)NC(=O)[C@@H](CCCNC(N)=N)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C24H36N10O5S2/c25-23(26)30-10-4-8-17(20(36)22-29-12-13-40-22)32-14-19(35)33-21(37)18(9-5-11-31-24(27)28)34-41(38,39)15-16-6-2-1-3-7-16/h1-3,6-7,12-13,17-18,32,34H,4-5,8-11,14-15H2,(H4,25,26,30)(H4,27,28,31)(H,33,35,37)/t17-,18-/m1/s1
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 0.650n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against serine protease thrombin

Bioorg Med Chem Lett 13: 729-32 (2003)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
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
Coagulation factor X


(Homo sapiens (Human))		BDBM50125025
PNG
(2-((S)-3-Benzyl-2-oxo-4-phenylmethanesulfonyl-pipe...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@@H](Cc2ccccc2)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C29H35N7O5S2/c30-29(31)33-13-7-12-23(26(38)27-32-14-17-42-27)34-25(37)19-35-15-16-36(43(40,41)20-22-10-5-2-6-11-22)24(28(35)39)18-21-8-3-1-4-9-21/h1-6,8-11,14,17,23-24H,7,12-13,15-16,18-20H2,(H,34,37)(H4,30,31,33)/t23-,24-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa

Bioorg Med Chem Lett 13: 729-32 (2003)


BindingDB Entry DOI: 10.7270/Q2T72GTS
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
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
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
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50335958
PNG
(2-(2'-(((benzyloxycarbonyl)(ethyl)amino)methyl)-4'...)
Show SMILES CCN(Cc1cc(F)ccc1-c1cc(CC(O)=O)ccc1OC)C(=O)OCc1ccccc1
Show InChI InChI=1S/C26H26FNO5/c1-3-28(26(31)33-17-18-7-5-4-6-8-18)16-20-15-21(27)10-11-22(20)23-13-19(14-25(29)30)9-12-24(23)32-2/h4-13,15H,3,14,16-17H2,1-2H3,(H,29,30)
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n/an/a 1n/an/an/an/an/an/a



USA.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting

Bioorg Med Chem Lett 21: 1036-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.016
BindingDB Entry DOI: 10.7270/Q27P8ZNT
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
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50100358
PNG
((S)-3-[(3-Pyridin-4-yl-3-aza-spiro[5.5]undecane-9-...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)C1CCC2(CC1)CCN(CC2)c1ccncc1)C(O)=O
Show InChI InChI=1S/C26H34N4O5S/c1-19-2-4-22(5-3-19)36(34,35)29-23(25(32)33)18-28-24(31)20-6-10-26(11-7-20)12-16-30(17-13-26)21-8-14-27-15-9-21/h2-5,8-9,14-15,20,23,29H,6-7,10-13,16-18H2,1H3,(H,28,31)(H,32,33)/t23-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



COR Therapeutics, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa

Bioorg Med Chem Lett 11: 1293-6 (2001)


BindingDB Entry DOI: 10.7270/Q2Z037DQ
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
Coagulation factor X


(Homo sapiens (Human))		BDBM50125036
PNG
(3-((R)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)...)
Show SMILES COC(=O)CC[C@H]1N(CCN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c2nccs2)C1=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C26H35N7O7S2/c1-40-22(35)10-9-20-25(37)32(13-14-33(20)42(38,39)17-18-6-3-2-4-7-18)16-21(34)31-19(8-5-11-30-26(27)28)23(36)24-29-12-15-41-24/h2-4,6-7,12,15,19-20H,5,8-11,13-14,16-17H2,1H3,(H,31,34)(H4,27,28,30)/t19-,20+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa

Bioorg Med Chem Lett 13: 729-32 (2003)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50100346
PNG
((S)-2-(3,5-Dimethyl-isoxazole-4-sulfonylamino)-3-[...)
Show SMILES Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)N1CCC2(CC1)CCN(CC2)c1ccncc1)C(O)=O
Show InChI InChI=1S/C23H32N6O6S/c1-16-20(17(2)35-26-16)36(33,34)27-19(21(30)31)15-25-22(32)29-13-7-23(8-14-29)5-11-28(12-6-23)18-3-9-24-10-4-18/h3-4,9-10,19,27H,5-8,11-15H2,1-2H3,(H,25,32)(H,30,31)/t19-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



COR Therapeutics, Inc

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against alphaV-beta3 integrin

Bioorg Med Chem Lett 11: 1289-92 (2001)


BindingDB Entry DOI: 10.7270/Q22N51KQ
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50092126
PNG
(2-(3,5-Dimethyl-isoxazole-4-sulfonylamino)-3-[(3-p...)
Show SMILES Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1CCC2(CC1)CCN(CC2)c1ccncc1)C(O)=O
Show InChI InChI=1S/C24H33N5O6S/c1-16-21(17(2)35-27-16)36(33,34)28-20(23(31)32)15-26-22(30)18-3-7-24(8-4-18)9-13-29(14-10-24)19-5-11-25-12-6-19/h5-6,11-12,18,20,28H,3-4,7-10,13-15H2,1-2H3,(H,26,30)(H,31,32)/t20-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



COR Therapeutics, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa

Bioorg Med Chem Lett 11: 1293-6 (2001)


BindingDB Entry DOI: 10.7270/Q2Z037DQ
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
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50335954
PNG
(CHEMBL1668898 | Sodium [2'-[(cyclopropanecarbonyl-...)
Show SMILES CCOc1ccc(cn1)-c1ccc(c(CN(CC)C(=O)C2CC2)c1)-c1cc(CC([O-])=O)ccc1OC
Show InChI InChI=1S/C29H32N2O5/c1-4-31(29(34)20-7-8-20)18-23-16-21(22-10-13-27(30-17-22)36-5-2)9-11-24(23)25-14-19(15-28(32)33)6-12-26(25)35-3/h6,9-14,16-17,20H,4-5,7-8,15,18H2,1-3H3,(H,32,33)/p-1
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n/an/a 1.70n/an/an/an/an/an/a



USA.

Curated by ChEMBL


Assay Description
Antagonist activity against CRTh2 receptor in human eosinophils assessed as cell shape change after 4 hrs by flow cytometry

Bioorg Med Chem Lett 21: 1036-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.016
BindingDB Entry DOI: 10.7270/Q27P8ZNT
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
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50335954
PNG
(CHEMBL1668898 | Sodium [2'-[(cyclopropanecarbonyl-...)
Show SMILES CCOc1ccc(cn1)-c1ccc(c(CN(CC)C(=O)C2CC2)c1)-c1cc(CC([O-])=O)ccc1OC
Show InChI InChI=1S/C29H32N2O5/c1-4-31(29(34)20-7-8-20)18-23-16-21(22-10-13-27(30-17-22)36-5-2)9-11-24(23)25-14-19(15-28(32)33)6-12-26(25)35-3/h6,9-14,16-17,20H,4-5,7-8,15,18H2,1-3H3,(H,32,33)/p-1
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n/an/a 2n/an/an/an/an/an/a



USA.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 by time-dependent inhibition assay

Bioorg Med Chem Lett 21: 1036-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.016
BindingDB Entry DOI: 10.7270/Q27P8ZNT
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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n/an/a 2n/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
Coagulation factor X


(Homo sapiens (Human))		BDBM50125023
PNG
((R)-N-{[4-Guanidino-1-(thiazole-2-carbonyl)-butylc...)
Show SMILES NC(=N)NCCCC(NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C27H33N7O5S2/c28-27(29)31-13-7-12-21(24(36)26-30-14-15-40-26)33-23(35)17-32-25(37)22(16-19-8-3-1-4-9-19)34-41(38,39)18-20-10-5-2-6-11-20/h1-6,8-11,14-15,21-22,34H,7,12-13,16-18H2,(H,32,37)(H,33,35)(H4,28,29,31)/t21?,22-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa

Bioorg Med Chem Lett 13: 729-32 (2003)


BindingDB Entry DOI: 10.7270/Q2T72GTS
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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n/an/a 2n/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))		BDBM50092105
PNG
((S)-2-(3,5-Dimethyl-isoxazole-4-sulfonylamino)-5-o...)
Show SMILES Cc1noc(C)c1S(=O)(=O)N[C@@H](CCC(=O)N1CCC2(CC1)CCN(CC2)c1ccncc1)C(O)=O
Show InChI InChI=1S/C24H33N5O6S/c1-17-22(18(2)35-26-17)36(33,34)27-20(23(31)32)3-4-21(30)29-15-9-24(10-16-29)7-13-28(14-8-24)19-5-11-25-12-6-19/h5-6,11-12,20,27H,3-4,7-10,13-16H2,1-2H3,(H,31,32)/t20-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



COR Therapeutics, Inc

Curated by ChEMBL


Assay Description
Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA

Bioorg Med Chem Lett 11: 1289-92 (2001)


BindingDB Entry DOI: 10.7270/Q22N51KQ
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50100365
PNG
((S)-2-Benzyloxycarbonylamino-3-[(3-pyridin-4-yl-3-...)
Show SMILES OC(=O)[C@H](CNC(=O)C1CCC2(CC1)CCN(CC2)c1ccncc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C27H34N4O5/c32-24(29-18-23(25(33)34)30-26(35)36-19-20-4-2-1-3-5-20)21-6-10-27(11-7-21)12-16-31(17-13-27)22-8-14-28-15-9-22/h1-5,8-9,14-15,21,23H,6-7,10-13,16-19H2,(H,29,32)(H,30,35)(H,33,34)/t23-/m0/s1
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COR Therapeutics, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa

Bioorg Med Chem Lett 11: 1293-6 (2001)


BindingDB Entry DOI: 10.7270/Q2Z037DQ
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50100350
PNG
((S)-5-Oxo-5-(9-pyridin-4-yl-3,9-diaza-spiro[5.5]un...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCC(=O)N1CCC2(CC1)CCN(CC2)c1ccncc1)C(O)=O
Show InChI InChI=1S/C26H34N4O5S/c1-20-2-4-22(5-3-20)36(34,35)28-23(25(32)33)6-7-24(31)30-18-12-26(13-19-30)10-16-29(17-11-26)21-8-14-27-15-9-21/h2-5,8-9,14-15,23,28H,6-7,10-13,16-19H2,1H3,(H,32,33)/t23-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



COR Therapeutics, Inc

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against alphaV-beta3 integrin

Bioorg Med Chem Lett 11: 1289-92 (2001)


BindingDB Entry DOI: 10.7270/Q22N51KQ
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
Coagulation factor X


(Homo sapiens (Human))		BDBM50125019
PNG
(2-((S)-4-(benzylsulfonyl)-3-(3-guanidinopropyl)-2-...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@@H](CCCNC(N)=N)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C26H38N10O5S2/c27-25(28)32-10-4-8-19(22(38)23-31-12-15-42-23)34-21(37)16-35-13-14-36(20(24(35)39)9-5-11-33-26(29)30)43(40,41)17-18-6-2-1-3-7-18/h1-3,6-7,12,15,19-20H,4-5,8-11,13-14,16-17H2,(H,34,37)(H4,27,28,32)(H4,29,30,33)/t19-,20-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa

Bioorg Med Chem Lett 13: 729-32 (2003)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50100360
PNG
((S)-2-(Butane-1-sulfonylamino)-3-[(3-pyridin-4-yl-...)
Show SMILES CCCCS(=O)(=O)N[C@@H](CNC(=O)C1CCC2(CC1)CCN(CC2)c1ccncc1)C(O)=O
Show InChI InChI=1S/C23H36N4O5S/c1-2-3-16-33(31,32)26-20(22(29)30)17-25-21(28)18-4-8-23(9-5-18)10-14-27(15-11-23)19-6-12-24-13-7-19/h6-7,12-13,18,20,26H,2-5,8-11,14-17H2,1H3,(H,25,28)(H,29,30)/t20-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



COR Therapeutics, Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against blockage of binding of fibrinogen to purified human GPIIbIIIa

Bioorg Med Chem Lett 11: 1293-6 (2001)


BindingDB Entry DOI: 10.7270/Q2Z037DQ
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50335957
PNG
(2-(2'-(((benzyloxycarbonyl)(ethyl)amino)methyl)-4'...)
Show SMILES CCN(Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1-c1cc(CC(O)=O)ccc1OC)C(=O)OCc1ccccc1
Show InChI InChI=1S/C32H31ClN2O7S/c1-3-35(32(38)42-21-22-7-5-4-6-8-22)20-24-19-26(34-43(39,40)27-13-10-25(33)11-14-27)12-15-28(24)29-17-23(18-31(36)37)9-16-30(29)41-2/h4-17,19,34H,3,18,20-21H2,1-2H3,(H,36,37)
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n/an/a 3n/an/an/an/an/an/a



USA.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by liquid scintillation counting

Bioorg Med Chem Lett 21: 1036-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.016
BindingDB Entry DOI: 10.7270/Q27P8ZNT
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
Coagulation factor X


(Homo sapiens (Human))		BDBM50125026
PNG
(3-((R)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@H](CCC(O)=O)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C25H33N7O7S2/c26-25(27)29-10-4-7-18(22(36)23-28-11-14-40-23)30-20(33)15-31-12-13-32(19(24(31)37)8-9-21(34)35)41(38,39)16-17-5-2-1-3-6-17/h1-3,5-6,11,14,18-19H,4,7-10,12-13,15-16H2,(H,30,33)(H,34,35)(H4,26,27,29)/t18-,19+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa

Bioorg Med Chem Lett 13: 729-32 (2003)


BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50125037
PNG
(CHEMBL435059 | N-[(S)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CN1CCN([C@H](CCC(=O)N2CCCCC2)C1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C30H42N8O6S2/c31-30(32)34-13-7-10-23(27(41)28-33-14-19-45-28)35-25(39)20-37-17-18-38(46(43,44)21-22-8-3-1-4-9-22)24(29(37)42)11-12-26(40)36-15-5-2-6-16-36/h1,3-4,8-9,14,19,23-24H,2,5-7,10-13,15-18,20-21H2,(H,35,39)(H4,31,32,34)/t23-,24+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa

Bioorg Med Chem Lett 13: 729-32 (2003)


BindingDB Entry DOI: 10.7270/Q2T72GTS
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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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
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50335951
PNG
(2-(2'-((N-ethylcyclopropanecarboxamido)methyl)-6-m...)
Show SMILES CCN(Cc1cc(ccc1-c1cc(CC(O)=O)ccc1OC)-c1cnn(C)c1)C(=O)C1CC1
Show InChI InChI=1S/C26H29N3O4/c1-4-29(26(32)18-6-7-18)16-20-13-19(21-14-27-28(2)15-21)8-9-22(20)23-11-17(12-25(30)31)5-10-24(23)33-3/h5,8-11,13-15,18H,4,6-7,12,16H2,1-3H3,(H,30,31)
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USA.

Curated by ChEMBL


Assay Description
Antagonist activity against CRTh2 receptor in human eosinophils assessed as cell shape change by flow cytometry

Bioorg Med Chem Lett 21: 1036-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.016
BindingDB Entry DOI: 10.7270/Q27P8ZNT
More data for this
Ligand-Target Pair
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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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))		BDBM50100344
PNG
((S)-2-Butoxycarbonylamino-5-oxo-5-(9-pyridin-4-yl-...)
Show SMILES CCCCOC(=O)N[C@@H](CCC(=O)N1CCC2(CC1)CCN(CC2)c1ccncc1)C(O)=O
Show InChI InChI=1S/C24H36N4O5/c1-2-3-18-33-23(32)26-20(22(30)31)4-5-21(29)28-16-10-24(11-17-28)8-14-27(15-9-24)19-6-12-25-13-7-19/h6-7,12-13,20H,2-5,8-11,14-18H2,1H3,(H,26,32)(H,30,31)/t20-/m0/s1
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COR Therapeutics, Inc

Curated by ChEMBL


Assay Description
Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA

Bioorg Med Chem Lett 11: 1289-92 (2001)


BindingDB Entry DOI: 10.7270/Q22N51KQ
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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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
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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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))		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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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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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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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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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
Coagulation factor X


(Homo sapiens (Human))		BDBM50125035
PNG
(CHEMBL164166 | N-[4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C22H29N7O5S2/c23-22(24)26-8-4-7-17(20(32)21-25-9-12-35-21)27-18(30)13-28-10-11-29(14-19(28)31)36(33,34)15-16-5-2-1-3-6-16/h1-3,5-6,9,12,17H,4,7-8,10-11,13-15H2,(H,27,30)(H4,23,24,26)
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Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against factor Xa

Bioorg Med Chem Lett 13: 729-32 (2003)


BindingDB Entry DOI: 10.7270/Q2T72GTS
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))		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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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
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