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Compile Data Set for Download or QSAR

Found 348 hits with Last Name = 'jakubowski' and Initial = 'ja'   
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
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
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))		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))		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))		BDBM50082930
PNG
(CHEMBL117662 | [6-(4-Carbamimidoyl-benzoylamino)-1...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)Nc1ccc2C(=O)C(CC(O)=O)CCc2c1
Show InChI InChI=1S/C20H19N3O4/c21-19(22)11-1-3-12(4-2-11)20(27)23-15-7-8-16-13(9-15)5-6-14(18(16)26)10-17(24)25/h1-4,7-9,14H,5-6,10H2,(H3,21,22)(H,23,27)(H,24,25)
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Eli Lilly and Company

Curated by ChEMBL


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

Bioorg Med Chem Lett 10: 385-9 (2000)


BindingDB Entry DOI: 10.7270/Q2FB5252
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))		BDBM50082933
PNG
(CHEMBL323720 | [6-(4-Carbamimidoyl-benzoylamino)-c...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)Nc1ccc2OC(CC(O)=O)CCc2c1
Show InChI InChI=1S/C19H19N3O4/c20-18(21)11-1-3-12(4-2-11)19(25)22-14-6-8-16-13(9-14)5-7-15(26-16)10-17(23)24/h1-4,6,8-9,15H,5,7,10H2,(H3,20,21)(H,22,25)(H,23,24)
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Eli Lilly and Company

Curated by ChEMBL


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

Bioorg Med Chem Lett 10: 385-9 (2000)


BindingDB Entry DOI: 10.7270/Q2FB5252
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50072779
PNG
((E)-7-{4-[4-(2-Phenoxy-ethylcarbamoyl)-oxazol-2-yl...)
Show SMILES OC(=O)CCCC\C=C(/c1ccc(cc1)-c1nc(co1)C(=O)NCCOc1ccccc1)c1cccnc1
Show InChI InChI=1S/C30H29N3O5/c34-28(35)12-6-2-5-11-26(24-8-7-17-31-20-24)22-13-15-23(16-14-22)30-33-27(21-38-30)29(36)32-18-19-37-25-9-3-1-4-10-25/h1,3-4,7-11,13-17,20-21H,2,5-6,12,18-19H2,(H,32,36)(H,34,35)/b26-11+
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n/an/a 2.60n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against thromboxane synthase

J Med Chem 41: 5362-74 (1999)


Article DOI: 10.1021/jm980173n
BindingDB Entry DOI: 10.7270/Q2V123Z8
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50072778
PNG
((E)-7-(4-{4-[3-(4-Methoxy-phenyl)-propylcarbamoyl]...)
Show SMILES COc1ccc(CCCNC(=O)c2coc(n2)-c2ccc(cc2)C(=C/CCCCC(O)=O)\c2cccnc2)cc1
Show InChI InChI=1S/C32H33N3O5/c1-39-27-17-11-23(12-18-27)7-5-20-34-31(38)29-22-40-32(35-29)25-15-13-24(14-16-25)28(26-8-6-19-33-21-26)9-3-2-4-10-30(36)37/h6,8-9,11-19,21-22H,2-5,7,10,20H2,1H3,(H,34,38)(H,36,37)/b28-9+
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n/an/a 2.70n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against thromboxane synthase

J Med Chem 41: 5362-74 (1999)


Article DOI: 10.1021/jm980173n
BindingDB Entry DOI: 10.7270/Q2V123Z8
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50058914
PNG
(CHEMBL303597 | [6-(4-Carbamimidoyl-benzoylamino)-1...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)Nc1ccc2C(=O)N(CC(O)=O)CCc2c1
Show InChI InChI=1S/C19H18N4O4/c20-17(21)11-1-3-12(4-2-11)18(26)22-14-5-6-15-13(9-14)7-8-23(19(15)27)10-16(24)25/h1-6,9H,7-8,10H2,(H3,20,21)(H,22,26)(H,24,25)
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to purified Human alphaIIb-beta3 integrin in ELISA with 1% bovine serum albumin (BSA)

Bioorg Med Chem Lett 7: 2537-2542 (1997)


Article DOI: 10.1016/S0960-894X(97)10014-2
BindingDB Entry DOI: 10.7270/Q2WD40KZ
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50085605
PNG
(CHEMBL126411 | [6-(4-Carbamimidoyl-2-fluoro-benzoy...)
Show SMILES NC(=N)c1ccc(C(=O)Nc2ccc3C(=O)C(CC(O)=O)CCc3c2)c(F)c1
Show InChI InChI=1S/C20H18FN3O4/c21-16-8-12(19(22)23)3-5-15(16)20(28)24-13-4-6-14-10(7-13)1-2-11(18(14)27)9-17(25)26/h3-8,11H,1-2,9H2,(H3,22,23)(H,24,28)(H,25,26)
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Eli Lilly and Company

Curated by ChEMBL


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

Bioorg Med Chem Lett 10: 385-9 (2000)


BindingDB Entry DOI: 10.7270/Q2FB5252
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50058928
PNG
(CHEMBL292795 | [6-(4-Carbamimidoyl-phenylcarbamoyl...)
Show SMILES NC(=N)c1ccc(NC(=O)c2ccc3C(=O)N(CC(O)=O)CCc3c2)cc1
Show InChI InChI=1S/C19H18N4O4/c20-17(21)11-1-4-14(5-2-11)22-18(26)13-3-6-15-12(9-13)7-8-23(19(15)27)10-16(24)25/h1-6,9H,7-8,10H2,(H3,20,21)(H,22,26)(H,24,25)
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n/an/a 3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA

J Med Chem 40: 2085-101 (1997)


Article DOI: 10.1021/jm9701076
BindingDB Entry DOI: 10.7270/Q23T9GBH
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50085612
PNG
(CHEMBL126485 | [6-(4-Carbamimidoyl-2,6-difluoro-be...)
Show SMILES NC(=N)c1cc(F)c(C(=O)Nc2ccc3C(=O)C(CC(O)=O)CCc3c2)c(F)c1
Show InChI InChI=1S/C20H17F2N3O4/c21-14-6-11(19(23)24)7-15(22)17(14)20(29)25-12-3-4-13-9(5-12)1-2-10(18(13)28)8-16(26)27/h3-7,10H,1-2,8H2,(H3,23,24)(H,25,29)(H,26,27)
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n/an/a 5n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


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

Bioorg Med Chem Lett 10: 385-9 (2000)


BindingDB Entry DOI: 10.7270/Q2FB5252
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50290317
PNG
(4-{1-[6-(4-Carbamimidoyl-benzyloxy)-1-oxo-3,4-dihy...)
Show SMILES COC(=O)c1ccc(cc1)C(CC(O)=O)N1CCc2cc(OCc3ccc(cc3)C(N)=N)ccc2C1=O
Show InChI InChI=1S/C28H27N3O6/c1-36-28(35)20-8-6-18(7-9-20)24(15-25(32)33)31-13-12-21-14-22(10-11-23(21)27(31)34)37-16-17-2-4-19(5-3-17)26(29)30/h2-11,14,24H,12-13,15-16H2,1H3,(H3,29,30)(H,32,33)
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n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to purified human alpha IIb beta3 integrin by 50% in an ELISA test

Bioorg Med Chem Lett 7: 2537-2542 (1997)


Article DOI: 10.1016/S0960-894X(97)10014-2
BindingDB Entry DOI: 10.7270/Q2WD40KZ
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50290324
PNG
(3-[6-(4-Carbamimidoyl-benzyloxy)-1-oxo-3,4-dihydro...)
Show SMILES NC(=N)c1ccc(COc2ccc3C(=O)N(CCc3c2)C(CC(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C26H25N3O4/c27-25(28)19-8-6-17(7-9-19)16-33-21-10-11-22-20(14-21)12-13-29(26(22)32)23(15-24(30)31)18-4-2-1-3-5-18/h1-11,14,23H,12-13,15-16H2,(H3,27,28)(H,30,31)
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n/an/a 7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ADP induced platelet aggregation in human platelet-rich plasma (PRP).

Bioorg Med Chem Lett 7: 2537-2542 (1997)


Article DOI: 10.1016/S0960-894X(97)10014-2
BindingDB Entry DOI: 10.7270/Q2WD40KZ
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50290319
PNG
(3-[6-(4-Carbamimidoyl-benzyloxy)-1-oxo-3,4-dihydro...)
Show SMILES COc1ccc(cc1)C(CC(O)=O)N1CCc2cc(OCc3ccc(cc3)C(N)=N)ccc2C1=O
Show InChI InChI=1S/C27H27N3O5/c1-34-21-8-6-18(7-9-21)24(15-25(31)32)30-13-12-20-14-22(10-11-23(20)27(30)33)35-16-17-2-4-19(5-3-17)26(28)29/h2-11,14,24H,12-13,15-16H2,1H3,(H3,28,29)(H,31,32)
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n/an/a 8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to purified human alpha IIb beta3 integrin by 50% in an ELISA test

Bioorg Med Chem Lett 7: 2537-2542 (1997)


Article DOI: 10.1016/S0960-894X(97)10014-2
BindingDB Entry DOI: 10.7270/Q2WD40KZ
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50072788
PNG
((E)-7-{4-[4-((1R,2S)-2-Phenyl-cyclopropylcarbamoyl...)
Show SMILES OC(=O)CCCC\C=C(/c1ccc(cc1)-c1nc(co1)C(=O)N[C@@H]1C[C@H]1c1ccccc1)c1cccnc1
Show InChI InChI=1S/C31H29N3O4/c35-29(36)12-6-2-5-11-25(24-10-7-17-32-19-24)22-13-15-23(16-14-22)31-34-28(20-38-31)30(37)33-27-18-26(27)21-8-3-1-4-9-21/h1,3-4,7-11,13-17,19-20,26-27H,2,5-6,12,18H2,(H,33,37)(H,35,36)/b25-11+/t26-,27+/m0/s1
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n/an/a 8.5n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against thromboxane synthase

J Med Chem 41: 5362-74 (1999)


Article DOI: 10.1021/jm980173n
BindingDB Entry DOI: 10.7270/Q2V123Z8
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50072788
PNG
((E)-7-{4-[4-((1R,2S)-2-Phenyl-cyclopropylcarbamoyl...)
Show SMILES OC(=O)CCCC\C=C(/c1ccc(cc1)-c1nc(co1)C(=O)N[C@@H]1C[C@H]1c1ccccc1)c1cccnc1
Show InChI InChI=1S/C31H29N3O4/c35-29(36)12-6-2-5-11-25(24-10-7-17-32-19-24)22-13-15-23(16-14-22)31-34-28(20-38-31)30(37)33-27-18-26(27)21-8-3-1-4-9-21/h1,3-4,7-11,13-17,19-20,26-27H,2,5-6,12,18H2,(H,33,37)(H,35,36)/b25-11+/t26-,27+/m0/s1
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n/an/a 8.5n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against thromboxane synthase

J Med Chem 41: 5362-74 (1999)


Article DOI: 10.1021/jm980173n
BindingDB Entry DOI: 10.7270/Q2V123Z8
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50085611
PNG
(CHEMBL127680 | {6-[(6-Carbamimidoyl-pyridine-3-car...)
Show SMILES NC(=N)c1ccc(cn1)C(=O)Nc1ccc2C(=O)C(CC(O)=O)CCc2c1
Show InChI InChI=1S/C19H18N4O4/c20-18(21)15-6-3-12(9-22-15)19(27)23-13-4-5-14-10(7-13)1-2-11(17(14)26)8-16(24)25/h3-7,9,11H,1-2,8H2,(H3,20,21)(H,23,27)(H,24,25)
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n/an/a 9n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


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

Bioorg Med Chem Lett 10: 385-9 (2000)


BindingDB Entry DOI: 10.7270/Q2FB5252
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50072785
PNG
((E)-7-[4-(4-Phenethylcarbamoyl-oxazol-2-yl)-phenyl...)
Show SMILES OC(=O)CCCC\C=C(/c1ccc(cc1)-c1nc(co1)C(=O)NCCc1ccccc1)c1cccnc1
Show InChI InChI=1S/C30H29N3O4/c34-28(35)12-6-2-5-11-26(25-10-7-18-31-20-25)23-13-15-24(16-14-23)30-33-27(21-37-30)29(36)32-19-17-22-8-3-1-4-9-22/h1,3-4,7-11,13-16,18,20-21H,2,5-6,12,17,19H2,(H,32,36)(H,34,35)/b26-11+
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n/an/a 9.40n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against thromboxane synthase

J Med Chem 41: 5362-74 (1999)


Article DOI: 10.1021/jm980173n
BindingDB Entry DOI: 10.7270/Q2V123Z8
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50085614
PNG
(CHEMBL338485 | [6-(4-Carbamimidoyl-2-chloro-benzoy...)
Show SMILES NC(=N)c1ccc(C(=O)Nc2ccc3C(=O)C(CC(O)=O)CCc3c2)c(Cl)c1
Show InChI InChI=1S/C20H18ClN3O4/c21-16-8-12(19(22)23)3-5-15(16)20(28)24-13-4-6-14-10(7-13)1-2-11(18(14)27)9-17(25)26/h3-8,11H,1-2,9H2,(H3,22,23)(H,24,28)(H,25,26)
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n/an/a 11n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


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

Bioorg Med Chem Lett 10: 385-9 (2000)


BindingDB Entry DOI: 10.7270/Q2FB5252
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50072787
PNG
((E)-7-(4-{4-[3-(1-Cyclohexyl-ethoxy)-propylcarbamo...)
Show SMILES CC(OCCCNC(=O)c1coc(n1)-c1ccc(cc1)C(=C/CCCCC(O)=O)\c1cccnc1)C1CCCCC1
Show InChI InChI=1S/C33H41N3O5/c1-24(25-10-4-2-5-11-25)40-21-9-20-35-32(39)30-23-41-33(36-30)27-17-15-26(16-18-27)29(28-12-8-19-34-22-28)13-6-3-7-14-31(37)38/h8,12-13,15-19,22-25H,2-7,9-11,14,20-21H2,1H3,(H,35,39)(H,37,38)/b29-13+
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n/an/a 11.5n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against thromboxane synthase

J Med Chem 41: 5362-74 (1999)


Article DOI: 10.1021/jm980173n
BindingDB Entry DOI: 10.7270/Q2V123Z8
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50003795
PNG
(5-[1-Pyridin-3-yl-1-(3-trifluoromethyl-phenyl)-met...)
Show SMILES OC(=O)CCCCO\N=C(\c1cccnc1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/b23-17+
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n/an/a 14.7n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against thromboxane synthase

J Med Chem 41: 5362-74 (1999)


Article DOI: 10.1021/jm980173n
BindingDB Entry DOI: 10.7270/Q2V123Z8
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50071134
PNG
((E)-7-{3-[4-(4-Cyclohexyl-butylcarbamoyl)-oxazol-2...)
Show SMILES OC(=O)CCCC\C=C(\c1cccnc1)c1cccc(c1)-c1nc(co1)C(=O)NCCCCC1CCCCC1
Show InChI InChI=1S/C32H39N3O4/c36-30(37)18-6-2-5-17-28(27-16-10-19-33-22-27)25-14-9-15-26(21-25)32-35-29(23-39-32)31(38)34-20-8-7-13-24-11-3-1-4-12-24/h9-10,14-17,19,21-24H,1-8,11-13,18,20H2,(H,34,38)(H,36,37)/b28-17+
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n/an/a 19n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase (TSI) activity was determined by using human serum levels of TXB2

Bioorg Med Chem Lett 8: 1943-8 (1999)


BindingDB Entry DOI: 10.7270/Q2DB8107
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50059694
PNG
(7-[(6-Carbamimidoyl-1H-indazole-3-carbonyl)-amino]...)
Show SMILES NC(=N)c1ccc2c([nH]nc2c1)C(=O)NCCCCCCC(O)=O
Show InChI InChI=1S/C16H21N5O3/c17-15(18)10-6-7-11-12(9-10)20-21-14(11)16(24)19-8-4-2-1-3-5-13(22)23/h6-7,9H,1-5,8H2,(H3,17,18)(H,19,24)(H,20,21)(H,22,23)
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n/an/a 20n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Antagonism of fibrinogen binding to a purified human fibrinogen receptor preparation.

J Med Chem 40: 2843-57 (1997)


Article DOI: 10.1021/jm970020k
BindingDB Entry DOI: 10.7270/Q24M93MS
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50061841
PNG
(3-{3-[(5-Carbamimidoyl-benzofuran-2-carbonyl)-amin...)
Show SMILES CC(CC(=O)NC(CC(O)=O)c1ccccc1)NC(=O)c1cc2cc(ccc2o1)C(N)=N
Show InChI InChI=1S/C23H24N4O5/c1-13(9-20(28)27-17(12-21(29)30)14-5-3-2-4-6-14)26-23(31)19-11-16-10-15(22(24)25)7-8-18(16)32-19/h2-8,10-11,13,17H,9,12H2,1H3,(H3,24,25)(H,26,31)(H,27,28)(H,29,30)
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n/an/a 20n/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
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50061848
PNG
(3-{3-[(5-Carbamimidoyl-1H-indole-2-carbonyl)-methy...)
Show SMILES CN(CCC(=O)NC(CC(O)=O)c1ccccc1)C(=O)c1cc2cc(ccc2[nH]1)C(N)=N
Show InChI InChI=1S/C23H25N5O4/c1-28(23(32)19-12-16-11-15(22(24)25)7-8-17(16)26-19)10-9-20(29)27-18(13-21(30)31)14-5-3-2-4-6-14/h2-8,11-12,18,26H,9-10,13H2,1H3,(H3,24,25)(H,27,29)(H,30,31)
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n/an/a 20n/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
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50061864
PNG
(3-{3-[(5-Carbamimidoyl-benzofuran-2-carbonyl)-amin...)
Show SMILES NC(=N)c1ccc2oc(cc2c1)C(=O)NCCC(=O)NCCC(O)=O
Show InChI InChI=1S/C16H18N4O5/c17-15(18)9-1-2-11-10(7-9)8-12(25-11)16(24)20-5-3-13(21)19-6-4-14(22)23/h1-2,7-8H,3-6H2,(H3,17,18)(H,19,21)(H,20,24)(H,22,23)
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n/an/a 20n/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
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50071145
PNG
((Z)-7-{3-[4-(4-Cyclohexyl-butylcarbamoyl)-oxazol-2...)
Show SMILES OC(=O)CCCC\C=C(/c1cccnc1)c1cccc(c1)-c1nc(co1)C(=O)NCCCCC1CCCCC1
Show InChI InChI=1S/C32H39N3O4/c36-30(37)18-6-2-5-17-28(27-16-10-19-33-22-27)25-14-9-15-26(21-25)32-35-29(23-39-32)31(38)34-20-8-7-13-24-11-3-1-4-12-24/h9-10,14-17,19,21-24H,1-8,11-13,18,20H2,(H,34,38)(H,36,37)/b28-17-
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n/an/a 23n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase (TSI) activity was determined by using human serum levels of TXB2

Bioorg Med Chem Lett 8: 1943-8 (1999)


BindingDB Entry DOI: 10.7270/Q2DB8107
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50290325
PNG
(3-[6-(4-Carbamimidoyl-benzyloxy)-1-oxo-3,4-dihydro...)
Show SMILES CCCCCC(CC(O)=O)N1CCc2cc(OCc3ccc(cc3)C(N)=N)ccc2C1=O
Show InChI InChI=1S/C25H31N3O4/c1-2-3-4-5-20(15-23(29)30)28-13-12-19-14-21(10-11-22(19)25(28)31)32-16-17-6-8-18(9-7-17)24(26)27/h6-11,14,20H,2-5,12-13,15-16H2,1H3,(H3,26,27)(H,29,30)
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n/an/a 24n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ADP induced platelet aggregation in human platelet-rich plasma (PRP).

Bioorg Med Chem Lett 7: 2537-2542 (1997)


Article DOI: 10.1016/S0960-894X(97)10014-2
BindingDB Entry DOI: 10.7270/Q2WD40KZ
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50290325
PNG
(3-[6-(4-Carbamimidoyl-benzyloxy)-1-oxo-3,4-dihydro...)
Show SMILES CCCCCC(CC(O)=O)N1CCc2cc(OCc3ccc(cc3)C(N)=N)ccc2C1=O
Show InChI InChI=1S/C25H31N3O4/c1-2-3-4-5-20(15-23(29)30)28-13-12-19-14-21(10-11-22(19)25(28)31)32-16-17-6-8-18(9-7-17)24(26)27/h6-11,14,20H,2-5,12-13,15-16H2,1H3,(H3,26,27)(H,29,30)
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n/an/a 24n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to purified human alpha IIb beta3 integrin by 50% in an ELISA test

Bioorg Med Chem Lett 7: 2537-2542 (1997)


Article DOI: 10.1016/S0960-894X(97)10014-2
BindingDB Entry DOI: 10.7270/Q2WD40KZ
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50071142
PNG
((E)-7-[4-(4-Benzylcarbamoyl-oxazol-2-yl)-phenyl]-7...)
Show SMILES OC(=O)CCCC\C=C(/c1ccc(cc1)-c1nc(co1)C(=O)NCc1ccccc1)c1cccnc1
Show InChI InChI=1S/C29H27N3O4/c33-27(34)12-6-2-5-11-25(24-10-7-17-30-19-24)22-13-15-23(16-14-22)29-32-26(20-36-29)28(35)31-18-21-8-3-1-4-9-21/h1,3-4,7-11,13-17,19-20H,2,5-6,12,18H2,(H,31,35)(H,33,34)/b25-11+
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n/an/a 24.7n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against thromboxane synthase

J Med Chem 41: 5362-74 (1999)


Article DOI: 10.1021/jm980173n
BindingDB Entry DOI: 10.7270/Q2V123Z8
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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n/an/a 25n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of 20 uM ADP-induced platelet aggregation in human platelet-rich plasma

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
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50071131
PNG
((E)-7-{4-[4-(Cyclopropylmethyl-carbamoyl)-oxazol-2...)
Show SMILES OC(=O)CCCC\C=C(/c1ccc(cc1)-c1nc(co1)C(=O)NCC1CC1)c1cccnc1
Show InChI InChI=1S/C26H27N3O4/c30-24(31)7-3-1-2-6-22(21-5-4-14-27-16-21)19-10-12-20(13-11-19)26-29-23(17-33-26)25(32)28-15-18-8-9-18/h4-6,10-14,16-18H,1-3,7-9,15H2,(H,28,32)(H,30,31)/b22-6+
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n/an/a 25n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against thromboxane synthase

J Med Chem 41: 5362-74 (1999)


Article DOI: 10.1021/jm980173n
BindingDB Entry DOI: 10.7270/Q2V123Z8
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50071131
PNG
((E)-7-{4-[4-(Cyclopropylmethyl-carbamoyl)-oxazol-2...)
Show SMILES OC(=O)CCCC\C=C(/c1ccc(cc1)-c1nc(co1)C(=O)NCC1CC1)c1cccnc1
Show InChI InChI=1S/C26H27N3O4/c30-24(31)7-3-1-2-6-22(21-5-4-14-27-16-21)19-10-12-20(13-11-19)26-29-23(17-33-26)25(32)28-15-18-8-9-18/h4-6,10-14,16-18H,1-3,7-9,15H2,(H,28,32)(H,30,31)/b22-6+
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n/an/a 25n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase (TSI) activity was determined by using human serum levels of TXB2

Bioorg Med Chem Lett 8: 1943-8 (1999)


BindingDB Entry DOI: 10.7270/Q2DB8107
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50071142
PNG
((E)-7-[4-(4-Benzylcarbamoyl-oxazol-2-yl)-phenyl]-7...)
Show SMILES OC(=O)CCCC\C=C(/c1ccc(cc1)-c1nc(co1)C(=O)NCc1ccccc1)c1cccnc1
Show InChI InChI=1S/C29H27N3O4/c33-27(34)12-6-2-5-11-25(24-10-7-17-30-19-24)22-13-15-23(16-14-22)29-32-26(20-36-29)28(35)31-18-21-8-3-1-4-9-21/h1,3-4,7-11,13-17,19-20H,2,5-6,12,18H2,(H,31,35)(H,33,34)/b25-11+
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n/an/a 25n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase (TSI) activity was determined by using human serum levels of TXB2

Bioorg Med Chem Lett 8: 1943-8 (1999)


BindingDB Entry DOI: 10.7270/Q2DB8107
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50085607
PNG
(CHEMBL126365 | [1-Oxo-6-((E)-3-piperidin-4-yl-acry...)
Show SMILES OC(=O)CC1CCc2cc(NC(=O)\C=C\C3CCNCC3)ccc2C1=O
Show InChI InChI=1S/C20H24N2O4/c23-18(6-1-13-7-9-21-10-8-13)22-16-4-5-17-14(11-16)2-3-15(20(17)26)12-19(24)25/h1,4-6,11,13,15,21H,2-3,7-10,12H2,(H,22,23)(H,24,25)/b6-1+
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n/an/a 26n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


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

Bioorg Med Chem Lett 10: 385-9 (2000)


BindingDB Entry DOI: 10.7270/Q2FB5252
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50072780
PNG
((E)-7-(4-{4-[3-(4-Methoxy-cyclohexyl)-propylcarbam...)
Show SMILES COC1CCC(CCCNC(=O)c2coc(n2)-c2ccc(cc2)C(=C/CCCCC(O)=O)\c2cccnc2)CC1 |(16.69,-6.53,;15.35,-5.78,;14.02,-6.55,;14.12,-8.09,;12.85,-8.96,;11.47,-8.28,;10.21,-9.14,;8.82,-8.46,;7.55,-9.33,;6.15,-8.67,;4.87,-9.54,;4.96,-11.08,;3.71,-8.53,;2.17,-8.61,;1.62,-7.18,;2.8,-6.2,;4.1,-7.04,;2.72,-4.66,;4,-3.81,;3.91,-2.27,;2.53,-1.59,;1.25,-2.44,;1.34,-3.98,;2.44,-.05,;3.72,.81,;5.1,.13,;6.39,1,;7.76,.3,;9.04,1.17,;10.42,.48,;10.51,-1.05,;11.7,1.35,;1.07,.63,;-.21,-.22,;-1.6,.46,;-1.7,2,;-.41,2.85,;.97,2.17,;11.34,-6.75,;12.62,-5.89,)|
Show InChI InChI=1S/C32H39N3O5/c1-39-27-17-11-23(12-18-27)7-5-20-34-31(38)29-22-40-32(35-29)25-15-13-24(14-16-25)28(26-8-6-19-33-21-26)9-3-2-4-10-30(36)37/h6,8-9,13-16,19,21-23,27H,2-5,7,10-12,17-18,20H2,1H3,(H,34,38)(H,36,37)/b28-9+
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n/an/a 28.7n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against thromboxane synthase

J Med Chem 41: 5362-74 (1999)


Article DOI: 10.1021/jm980173n
BindingDB Entry DOI: 10.7270/Q2V123Z8
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50071141
PNG
((E)-7-[4-(4-Pentylcarbamoyl-oxazol-2-yl)-phenyl]-7...)
Show SMILES CCCCCNC(=O)c1coc(n1)-c1ccc(cc1)C(=C/CCCCC(O)=O)\c1cccnc1
Show InChI InChI=1S/C27H31N3O4/c1-2-3-7-17-29-26(33)24-19-34-27(30-24)21-14-12-20(13-15-21)23(22-9-8-16-28-18-22)10-5-4-6-11-25(31)32/h8-10,12-16,18-19H,2-7,11,17H2,1H3,(H,29,33)(H,31,32)/b23-10+
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n/an/a 31n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase (TSI) activity was determined by using human serum levels of TXB2

Bioorg Med Chem Lett 8: 1943-8 (1999)


BindingDB Entry DOI: 10.7270/Q2DB8107
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50071141
PNG
((E)-7-[4-(4-Pentylcarbamoyl-oxazol-2-yl)-phenyl]-7...)
Show SMILES CCCCCNC(=O)c1coc(n1)-c1ccc(cc1)C(=C/CCCCC(O)=O)\c1cccnc1
Show InChI InChI=1S/C27H31N3O4/c1-2-3-7-17-29-26(33)24-19-34-27(30-24)21-14-12-20(13-15-21)23(22-9-8-16-28-18-22)10-5-4-6-11-25(31)32/h8-10,12-16,18-19H,2-7,11,17H2,1H3,(H,29,33)(H,31,32)/b23-10+
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n/an/a 31.2n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against thromboxane synthase

J Med Chem 41: 5362-74 (1999)


Article DOI: 10.1021/jm980173n
BindingDB Entry DOI: 10.7270/Q2V123Z8
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50072786
PNG
((E)-7-{4-[4-(2-Cyclohexyloxy-ethylcarbamoyl)-oxazo...)
Show SMILES OC(=O)CCCC\C=C(/c1ccc(cc1)-c1nc(co1)C(=O)NCCOC1CCCCC1)c1cccnc1
Show InChI InChI=1S/C30H35N3O5/c34-28(35)12-6-2-5-11-26(24-8-7-17-31-20-24)22-13-15-23(16-14-22)30-33-27(21-38-30)29(36)32-18-19-37-25-9-3-1-4-10-25/h7-8,11,13-17,20-21,25H,1-6,9-10,12,18-19H2,(H,32,36)(H,34,35)/b26-11+
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n/an/a 33n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against thromboxane synthase

J Med Chem 41: 5362-74 (1999)


Article DOI: 10.1021/jm980173n
BindingDB Entry DOI: 10.7270/Q2V123Z8
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50058924
PNG
(CHEMBL68183 | [6-(4-Carbamimidoyl-phenylethynyl)-1...)
Show SMILES NC(=N)c1ccc(cc1)C#Cc1ccc2C(=O)N(CC(O)=O)CCc2c1
Show InChI InChI=1S/C20H17N3O3/c21-19(22)15-6-3-13(4-7-15)1-2-14-5-8-17-16(11-14)9-10-23(20(17)26)12-18(24)25/h3-8,11H,9-10,12H2,(H3,21,22)(H,24,25)
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n/an/a 33n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA

J Med Chem 40: 2085-101 (1997)


Article DOI: 10.1021/jm9701076
BindingDB Entry DOI: 10.7270/Q23T9GBH
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 35n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of 20 uM ADP-induced platelet aggregation in human platelet-rich plasma

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))		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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n/an/a 35n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation induced by 20 microM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).

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))		BDBM50031565
PNG
((S)-3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propion...)
Show SMILES NC(=N)c1ccc(NC(=O)CCC(=O)N[C@@H](CC(O)=O)C#C)cc1
Show InChI InChI=1S/C16H18N4O4/c1-2-11(9-15(23)24)19-13(21)7-8-14(22)20-12-5-3-10(4-6-12)16(17)18/h1,3-6,11H,7-9H2,(H3,17,18)(H,19,21)(H,20,22)(H,23,24)/t11-/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition ADP-induced (fibrinogen-mediated) platelet aggregation in human platelet-rich plasma (PRP)

J Med Chem 40: 2843-57 (1997)


Article DOI: 10.1021/jm970020k
BindingDB Entry DOI: 10.7270/Q24M93MS
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50072783
PNG
((E)-7-{4-[1-(4-Cyclohexyl-butylcarbamoyl)-vinylcar...)
Show SMILES OC(=O)CCCC\C=C(/c1ccc(cc1)C(=O)NC(=C)C(=O)NCCCCC1CCCCC1)c1cccnc1
Show InChI InChI=1S/C32H41N3O4/c1-24(31(38)34-22-9-8-13-25-11-4-2-5-12-25)35-32(39)27-19-17-26(18-20-27)29(28-14-10-21-33-23-28)15-6-3-7-16-30(36)37/h10,14-15,17-21,23,25H,1-9,11-13,16,22H2,(H,34,38)(H,35,39)(H,36,37)/b29-15+
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n/an/a 35.7n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against thromboxane synthase

J Med Chem 41: 5362-74 (1999)


Article DOI: 10.1021/jm980173n
BindingDB Entry DOI: 10.7270/Q2V123Z8
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50072781
PNG
((E)-7-{4-[4-(2-Cyclohexylmethoxy-ethylcarbamoyl)-o...)
Show SMILES OC(=O)CCCC\C=C(/c1ccc(cc1)-c1nc(co1)C(=O)NCCOCC1CCCCC1)c1cccnc1
Show InChI InChI=1S/C31H37N3O5/c35-29(36)12-6-2-5-11-27(26-10-7-17-32-20-26)24-13-15-25(16-14-24)31-34-28(22-39-31)30(37)33-18-19-38-21-23-8-3-1-4-9-23/h7,10-11,13-17,20,22-23H,1-6,8-9,12,18-19,21H2,(H,33,37)(H,35,36)/b27-11+
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n/an/a 36.7n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against thromboxane synthase

J Med Chem 41: 5362-74 (1999)


Article DOI: 10.1021/jm980173n
BindingDB Entry DOI: 10.7270/Q2V123Z8
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50071140
PNG
((E)-8-{4-[4-(4-Cyclohexyl-butylcarbamoyl)-oxazol-2...)
Show SMILES OC(=O)CCCCC\C=C(/c1ccc(cc1)-c1nc(co1)C(=O)NCCCCC1CCCCC1)c1cccnc1
Show InChI InChI=1S/C33H41N3O4/c37-31(38)16-7-2-1-6-15-29(28-14-10-21-34-23-28)26-17-19-27(20-18-26)33-36-30(24-40-33)32(39)35-22-9-8-13-25-11-4-3-5-12-25/h10,14-15,17-21,23-25H,1-9,11-13,16,22H2,(H,35,39)(H,37,38)/b29-15+
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n/an/a 38n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase (TSI) activity was determined by using human serum levels of TXB2

Bioorg Med Chem Lett 8: 1943-8 (1999)


BindingDB Entry DOI: 10.7270/Q2DB8107
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50290325
PNG
(3-[6-(4-Carbamimidoyl-benzyloxy)-1-oxo-3,4-dihydro...)
Show SMILES CCCCCC(CC(O)=O)N1CCc2cc(OCc3ccc(cc3)C(N)=N)ccc2C1=O
Show InChI InChI=1S/C25H31N3O4/c1-2-3-4-5-20(15-23(29)30)28-13-12-19-14-21(10-11-22(19)25(28)31)32-16-17-6-8-18(9-7-17)24(26)27/h6-11,14,20H,2-5,12-13,15-16H2,1H3,(H3,26,27)(H,29,30)
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n/an/a 40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ADP induced platelet aggregation in human platelet-rich plasma (PRP).

Bioorg Med Chem Lett 7: 2537-2542 (1997)


Article DOI: 10.1016/S0960-894X(97)10014-2
BindingDB Entry DOI: 10.7270/Q2WD40KZ
More data for this
Ligand-Target Pair
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