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Compile Data Set for Download or QSAR

Found 383 hits with Last Name = 'gould' and Initial = 'j'   
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))		BDBM50109069
PNG
((3-Azepan-1-yl-propyl)-benzo[1,3]dioxol-5-ylmethyl...)
Show SMILES Fc1cc(F)cc(c1)-c1cc(on1)N(CCCN1CCCCCC1)Cc1ccc2OCOc2c1
Show InChI InChI=1S/C26H29F2N3O3/c27-21-13-20(14-22(28)15-21)23-16-26(34-29-23)31(11-5-10-30-8-3-1-2-4-9-30)17-19-6-7-24-25(12-19)33-18-32-24/h6-7,12-16H,1-5,8-11,17-18H2
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for thrombin catalytic activity; no inhibition was observed

Bioorg Med Chem Lett 12: 319-23 (2002)


BindingDB Entry DOI: 10.7270/Q29S1QBW
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM18268
PNG
(5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...)
Show SMILES COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
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n/an/a 1.40n/an/an/an/an/an/a



Vyera Pharmaceuticals, LLC

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed b...

J Med Chem 62: 1562-1576 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01754
BindingDB Entry DOI: 10.7270/Q2T43XJX
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50531784
PNG
(Fanotaprim | TRC-2533 | TRC-2533-NX | US11530198, ...)
Show SMILES COc1ncc(cn1)-c1cccc(c1)N1CCN(CC1)c1cnc(N)nc1N
Show InChI InChI=1S/C19H22N8O/c1-28-19-23-10-14(11-24-19)13-3-2-4-15(9-13)26-5-7-27(8-6-26)16-12-22-18(21)25-17(16)20/h2-4,9-12H,5-8H2,1H3,(H4,20,21,22,25)
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n/an/a 1.60n/an/an/an/an/an/a



Vyera Pharmaceuticals, LLC

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed b...

J Med Chem 62: 1562-1576 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01754
BindingDB Entry DOI: 10.7270/Q2T43XJX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50531801
PNG
(CHEMBL4461133)
Show SMILES Nc1ncc(N2CCN(CC2)c2cccc(c2)-c2cccnc2)c(N)n1
Show InChI InChI=1S/C19H21N7/c20-18-17(13-23-19(21)24-18)26-9-7-25(8-10-26)16-5-1-3-14(11-16)15-4-2-6-22-12-15/h1-6,11-13H,7-10H2,(H4,20,21,23,24)
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n/an/a 2.70n/an/an/an/an/an/a



Vyera Pharmaceuticals, LLC

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed b...

J Med Chem 62: 1562-1576 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01754
BindingDB Entry DOI: 10.7270/Q2T43XJX
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50058239
PNG
((S)-3-{[4-Oxo-5-(2-piperidin-4-yl-ethyl)-5,6,7,8-t...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)c1cc2C(=O)N(CCC3CCNCC3)CCCn2n1)C(O)=O
Show InChI InChI=1S/C25H34N6O6S/c1-17-3-5-19(6-4-17)38(36,37)29-21(25(34)35)16-27-23(32)20-15-22-24(33)30(12-2-13-31(22)28-20)14-9-18-7-10-26-11-8-18/h3-6,15,18,21,26,29H,2,7-14,16H2,1H3,(H,27,32)(H,34,35)/t21-/m0/s1
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n/an/a>3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human umbilical vein endothelial cells (HUVEC) attachment to vitronectin (VN)

J Med Chem 40: 1779-88 (1997)


Article DOI: 10.1021/jm9608117
BindingDB Entry DOI: 10.7270/Q2222VDD
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50058239
PNG
((S)-3-{[4-Oxo-5-(2-piperidin-4-yl-ethyl)-5,6,7,8-t...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)c1cc2C(=O)N(CCC3CCNCC3)CCCn2n1)C(O)=O
Show InChI InChI=1S/C25H34N6O6S/c1-17-3-5-19(6-4-17)38(36,37)29-21(25(34)35)16-27-23(32)20-15-22-24(33)30(12-2-13-31(22)28-20)14-9-18-7-10-26-11-8-18/h3-6,15,18,21,26,29H,2,7-14,16H2,1H3,(H,27,32)(H,34,35)/t21-/m0/s1
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n/an/a>3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human umbilical vein endothelial cells (HUVEC) attachment to fibronectin

J Med Chem 40: 1779-88 (1997)


Article DOI: 10.1021/jm9608117
BindingDB Entry DOI: 10.7270/Q2222VDD
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50058239
PNG
((S)-3-{[4-Oxo-5-(2-piperidin-4-yl-ethyl)-5,6,7,8-t...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)c1cc2C(=O)N(CCC3CCNCC3)CCCn2n1)C(O)=O
Show InChI InChI=1S/C25H34N6O6S/c1-17-3-5-19(6-4-17)38(36,37)29-21(25(34)35)16-27-23(32)20-15-22-24(33)30(12-2-13-31(22)28-20)14-9-18-7-10-26-11-8-18/h3-6,15,18,21,26,29H,2,7-14,16H2,1H3,(H,27,32)(H,34,35)/t21-/m0/s1
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n/an/a>3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human umbilical vein endothelial cells (HUVEC) attachment to fibrinogen (FG)

J Med Chem 40: 1779-88 (1997)


Article DOI: 10.1021/jm9608117
BindingDB Entry DOI: 10.7270/Q2222VDD
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50531789
PNG
(CHEMBL4582435)
Show SMILES CCc1nc(N)nc(N)c1N1CCN(CC1)c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C22H26N6/c1-2-19-20(21(23)26-22(24)25-19)28-13-11-27(12-14-28)18-10-6-9-17(15-18)16-7-4-3-5-8-16/h3-10,15H,2,11-14H2,1H3,(H4,23,24,25,26)
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n/an/a 3.90n/an/an/an/an/an/a



Vyera Pharmaceuticals, LLC

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed b...

J Med Chem 62: 1562-1576 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01754
BindingDB Entry DOI: 10.7270/Q2T43XJX
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50531785
PNG
(CHEMBL4543226 | US11530198, Example 69)
Show SMILES Cc1ncc(cn1)-c1cccc(c1)N1CCN(CC1)c1cnc(N)nc1N
Show InChI InChI=1S/C19H22N8/c1-13-22-10-15(11-23-13)14-3-2-4-16(9-14)26-5-7-27(8-6-26)17-12-24-19(21)25-18(17)20/h2-4,9-12H,5-8H2,1H3,(H4,20,21,24,25)
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n/an/a 4n/an/an/an/an/an/a



Vyera Pharmaceuticals, LLC

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed b...

J Med Chem 62: 1562-1576 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01754
BindingDB Entry DOI: 10.7270/Q2T43XJX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM18268
PNG
(5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...)
Show SMILES COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
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n/an/a 4.10n/an/an/an/an/an/a



Vyera Pharmaceuticals, LLC

Curated by ChEMBL


Assay Description
Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and...

J Med Chem 62: 1562-1576 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01754
BindingDB Entry DOI: 10.7270/Q2T43XJX
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50531777
PNG
(CHEMBL4591654)
Show SMILES Nc1ncc(N2CCN(CC2)c2cccc(c2)-c2ccncc2)c(N)n1
Show InChI InChI=1S/C19H21N7/c20-18-17(13-23-19(21)24-18)26-10-8-25(9-11-26)16-3-1-2-15(12-16)14-4-6-22-7-5-14/h1-7,12-13H,8-11H2,(H4,20,21,23,24)
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n/an/a 4.30n/an/an/an/an/an/a



Vyera Pharmaceuticals, LLC

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed b...

J Med Chem 62: 1562-1576 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01754
BindingDB Entry DOI: 10.7270/Q2T43XJX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



Vyera Pharmaceuticals, LLC

Curated by ChEMBL


Assay Description
Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and...

J Med Chem 62: 1562-1576 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01754
BindingDB Entry DOI: 10.7270/Q2T43XJX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50531786
PNG
(CHEMBL4573445 | US11530198, Example 74)
Show SMILES Nc1ncc(N2CCN(CC2)c2cccc(c2)-c2cncnc2)c(N)n1
Show InChI InChI=1S/C18H20N8/c19-17-16(11-23-18(20)24-17)26-6-4-25(5-7-26)15-3-1-2-13(8-15)14-9-21-12-22-10-14/h1-3,8-12H,4-7H2,(H4,19,20,23,24)
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n/an/a 4.80n/an/an/an/an/an/a



Vyera Pharmaceuticals, LLC

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed b...

J Med Chem 62: 1562-1576 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01754
BindingDB Entry DOI: 10.7270/Q2T43XJX
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50033030
PNG
((R)-3-{2-[(R)-2-Oxo-3-(2-piperidin-4-yl-ethyl)-pip...)
Show SMILES C[C@H](CC(O)=O)NC(=O)CN1CCC[C@@H](CCC2CCNCC2)C1=O
Show InChI InChI=1S/C18H31N3O4/c1-13(11-17(23)24)20-16(22)12-21-10-2-3-15(18(21)25)5-4-14-6-8-19-9-7-14/h13-15,19H,2-12H2,1H3,(H,20,22)(H,23,24)/t13-,15+/m1/s1
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n/an/a>5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human umbilical vein endothelial cell adhesion to fibrinogen

J Med Chem 38: 3332-41 (1995)


BindingDB Entry DOI: 10.7270/Q23N24K4
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50033030
PNG
((R)-3-{2-[(R)-2-Oxo-3-(2-piperidin-4-yl-ethyl)-pip...)
Show SMILES C[C@H](CC(O)=O)NC(=O)CN1CCC[C@@H](CCC2CCNCC2)C1=O
Show InChI InChI=1S/C18H31N3O4/c1-13(11-17(23)24)20-16(22)12-21-10-2-3-15(18(21)25)5-4-14-6-8-19-9-7-14/h13-15,19H,2-12H2,1H3,(H,20,22)(H,23,24)/t13-,15+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human umbilical vein endothelial cell adhesion to fibronectin

J Med Chem 38: 3332-41 (1995)


BindingDB Entry DOI: 10.7270/Q23N24K4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50033030
PNG
((R)-3-{2-[(R)-2-Oxo-3-(2-piperidin-4-yl-ethyl)-pip...)
Show SMILES C[C@H](CC(O)=O)NC(=O)CN1CCC[C@@H](CCC2CCNCC2)C1=O
Show InChI InChI=1S/C18H31N3O4/c1-13(11-17(23)24)20-16(22)12-21-10-2-3-15(18(21)25)5-4-14-6-8-19-9-7-14/h13-15,19H,2-12H2,1H3,(H,20,22)(H,23,24)/t13-,15+/m1/s1
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n/an/a>5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human umbilical vein endothelial cell adhesion to vitronectin

J Med Chem 38: 3332-41 (1995)


BindingDB Entry DOI: 10.7270/Q23N24K4
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50531780
PNG
(CHEMBL4464707 | US11530198, Example 73)
Show SMILES Nc1ncc(N2CCN(CC2)c2cccc(c2)-c2ccnnc2)c(N)n1
Show InChI InChI=1S/C18H20N8/c19-17-16(12-21-18(20)24-17)26-8-6-25(7-9-26)15-3-1-2-13(10-15)14-4-5-22-23-11-14/h1-5,10-12H,6-9H2,(H4,19,20,21,24)
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n/an/a 6n/an/an/an/an/an/a



Vyera Pharmaceuticals, LLC

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed b...

J Med Chem 62: 1562-1576 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01754
BindingDB Entry DOI: 10.7270/Q2T43XJX
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50078433
PNG
((S)-2-Benzenesulfonylamino-3-{[5-(2-piperidin-4-yl...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cc2sc(CCC3CCNCC3)cc2s1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C23H27N3O5S3/c27-22(25-14-18(23(28)29)26-34(30,31)17-4-2-1-3-5-17)21-13-20-19(33-21)12-16(32-20)7-6-15-8-10-24-11-9-15/h1-5,12-13,15,18,24,26H,6-11,14H2,(H,25,27)(H,28,29)/t18-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)

J Med Chem 42: 2409-21 (1999)


Article DOI: 10.1021/jm980722p
BindingDB Entry DOI: 10.7270/Q2HH6J8X
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50078436
PNG
((S)-2-(2-Ethoxy-ethanesulfonylamino)-3-{[5-(2-pipe...)
Show SMILES CCOCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(O)=O
Show InChI InChI=1S/C21H31N3O6S3/c1-2-30-9-10-33(28,29)24-17(20(26)27)13-23-19(25)18-12-15-11-16(31-21(15)32-18)4-3-14-5-7-22-8-6-14/h11-12,14,17,22,24H,2-10,13H2,1H3,(H,23,25)(H,26,27)/t17-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)

J Med Chem 42: 2409-21 (1999)


Article DOI: 10.1021/jm980722p
BindingDB Entry DOI: 10.7270/Q2HH6J8X
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50078440
PNG
((S)-2-Benzenesulfonylamino-3-{[5-(2-piperidin-4-yl...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C23H27N3O5S3/c27-21(25-14-19(22(28)29)26-34(30,31)18-4-2-1-3-5-18)20-13-16-12-17(32-23(16)33-20)7-6-15-8-10-24-11-9-15/h1-5,12-13,15,19,24,26H,6-11,14H2,(H,25,27)(H,28,29)/t19-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competition with [1251]L-692,884 for binding to purified alpha IIb/beta3 integrin, activated by coating onto yttrium silicate scintillation proximity...

Bioorg Med Chem Lett 10: 1943-8 (2001)


BindingDB Entry DOI: 10.7270/Q2GB2380
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50091729
PNG
((S)-4-Hydroxy-3-{[3-oxo-2-(2-piperidin-4-yl-ethyl)...)
Show SMILES OC[C@H](CC(O)=O)NC(=O)c1ccc2CN(CCC3CCNCC3)C(=O)c2c1
Show InChI InChI=1S/C20H27N3O5/c24-12-16(10-18(25)26)22-19(27)14-1-2-15-11-23(20(28)17(15)9-14)8-5-13-3-6-21-7-4-13/h1-2,9,13,16,21,24H,3-8,10-12H2,(H,22,27)(H,25,26)/t16-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competition with [1251]L-692,884 for binding to purified alpha IIb/beta3 integrin, activated by coating onto yttrium silicate scintillation proximity...

Bioorg Med Chem Lett 10: 1943-8 (2001)


BindingDB Entry DOI: 10.7270/Q2GB2380
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50078437
PNG
((S)-3-{[5-(2-Piperidin-4-yl-ethyl)-thieno[2,3-b]th...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)NS(=O)(=O)c1cccnc1
Show InChI InChI=1S/C22H26N4O5S3/c27-20(25-13-18(21(28)29)26-34(30,31)17-2-1-7-24-12-17)19-11-15-10-16(32-22(15)33-19)4-3-14-5-8-23-9-6-14/h1-2,7,10-12,14,18,23,26H,3-6,8-9,13H2,(H,25,27)(H,28,29)/t18-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)

J Med Chem 42: 2409-21 (1999)


Article DOI: 10.1021/jm980722p
BindingDB Entry DOI: 10.7270/Q2HH6J8X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50078440
PNG
((S)-2-Benzenesulfonylamino-3-{[5-(2-piperidin-4-yl...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C23H27N3O5S3/c27-21(25-14-19(22(28)29)26-34(30,31)18-4-2-1-3-5-18)20-13-16-12-17(32-23(16)33-20)7-6-15-8-10-24-11-9-15/h1-5,12-13,15,19,24,26H,6-11,14H2,(H,25,27)(H,28,29)/t19-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)

J Med Chem 42: 2409-21 (1999)


Article DOI: 10.1021/jm980722p
BindingDB Entry DOI: 10.7270/Q2HH6J8X
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50091735
PNG
((S)-2-Benzenesulfonylamino-3-{[3-oxo-2-(2-piperidi...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc2CN(CCC3CCNCC3)C(=O)c2c1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C25H30N4O6S/c30-23(27-15-22(25(32)33)28-36(34,35)20-4-2-1-3-5-20)18-6-7-19-16-29(24(31)21(19)14-18)13-10-17-8-11-26-12-9-17/h1-7,14,17,22,26,28H,8-13,15-16H2,(H,27,30)(H,32,33)/t22-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.

Bioorg Med Chem Lett 10: 1943-8 (2001)


BindingDB Entry DOI: 10.7270/Q2GB2380
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50058239
PNG
((S)-3-{[4-Oxo-5-(2-piperidin-4-yl-ethyl)-5,6,7,8-t...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)c1cc2C(=O)N(CCC3CCNCC3)CCCn2n1)C(O)=O
Show InChI InChI=1S/C25H34N6O6S/c1-17-3-5-19(6-4-17)38(36,37)29-21(25(34)35)16-27-23(32)20-15-22-24(33)30(12-2-13-31(22)28-20)14-9-18-7-10-26-11-8-18/h3-6,15,18,21,26,29H,2,7-14,16H2,1H3,(H,27,32)(H,34,35)/t21-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.

Bioorg Med Chem Lett 10: 1943-8 (2001)


BindingDB Entry DOI: 10.7270/Q2GB2380
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50203246
PNG
(CHEMBL3953119 | US11530198, Example 2)
Show SMILES Nc1ncc(N2CCN(CC2)c2cccc(c2)-c2ccccc2)c(N)n1
Show InChI InChI=1S/C20H22N6/c21-19-18(14-23-20(22)24-19)26-11-9-25(10-12-26)17-8-4-7-16(13-17)15-5-2-1-3-6-15/h1-8,13-14H,9-12H2,(H4,21,22,23,24)
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n/an/a 8.80n/an/an/an/an/an/a



Vyera Pharmaceuticals, LLC

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed b...

J Med Chem 62: 1562-1576 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01754
BindingDB Entry DOI: 10.7270/Q2T43XJX
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50091731
PNG
((S)-3-{2-[(R)-2-Oxo-1-(2-piperidin-4-yl-ethyl)-pip...)
Show SMILES OC(=O)C[C@H](NC(=O)C[C@H]1CCCN(CCC2CCNCC2)C1=O)c1cccnc1
Show InChI InChI=1S/C22H32N4O4/c27-20(25-19(14-21(28)29)18-3-1-8-24-15-18)13-17-4-2-11-26(22(17)30)12-7-16-5-9-23-10-6-16/h1,3,8,15-17,19,23H,2,4-7,9-14H2,(H,25,27)(H,28,29)/t17-,19+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to resting form of alpha IIb/beta3 integrin by flow cytometry using fluorescein ligand L-726,745 displacement from human platelets.

Bioorg Med Chem Lett 10: 1943-8 (2001)


BindingDB Entry DOI: 10.7270/Q2GB2380
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50078431
PNG
((S)-3-{[5-(2-Piperidin-4-yl-ethyl)-thieno[2,3-b]th...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)NS(=O)(=O)c1cccs1
Show InChI InChI=1S/C21H25N3O5S4/c25-19(23-12-16(20(26)27)24-33(28,29)18-2-1-9-30-18)17-11-14-10-15(31-21(14)32-17)4-3-13-5-7-22-8-6-13/h1-2,9-11,13,16,22,24H,3-8,12H2,(H,23,25)(H,26,27)/t16-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)

J Med Chem 42: 2409-21 (1999)


Article DOI: 10.1021/jm980722p
BindingDB Entry DOI: 10.7270/Q2HH6J8X
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light .

J Med Chem 37: 2537-51 (1994)


BindingDB Entry DOI: 10.7270/Q2N878VF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50531781
PNG
(CHEMBL4459877)
Show SMILES Cc1nc(N)nc(N)c1N1CCN(CC1)c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C21H24N6/c1-15-19(20(22)25-21(23)24-15)27-12-10-26(11-13-27)18-9-5-8-17(14-18)16-6-3-2-4-7-16/h2-9,14H,10-13H2,1H3,(H4,22,23,24,25)
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n/an/a 9.20n/an/an/an/an/an/a



Vyera Pharmaceuticals, LLC

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed b...

J Med Chem 62: 1562-1576 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01754
BindingDB Entry DOI: 10.7270/Q2T43XJX
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50531797
PNG
(CHEMBL4550110 | US11530198, Example 86)
Show SMILES Nc1ncc(N2CCN(CC2)c2cccc(c2)-c2cnc(nc2)C2CC2)c(N)n1
Show InChI InChI=1S/C21H24N8/c22-19-18(13-26-21(23)27-19)29-8-6-28(7-9-29)17-3-1-2-15(10-17)16-11-24-20(25-12-16)14-4-5-14/h1-3,10-14H,4-9H2,(H4,22,23,26,27)
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n/an/a 9.90n/an/an/an/an/an/a



Vyera Pharmaceuticals, LLC

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed b...

J Med Chem 62: 1562-1576 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01754
BindingDB Entry DOI: 10.7270/Q2T43XJX
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50091738
PNG
((S)-3-{2-[(R)-2-Oxo-3-(2-piperidin-4-yl-ethyl)-pip...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CCC[C@@H](CCC2CCNCC2)C1=O)c1cccnc1
Show InChI InChI=1S/C22H32N4O4/c27-20(25-19(13-21(28)29)18-3-1-9-24-14-18)15-26-12-2-4-17(22(26)30)6-5-16-7-10-23-11-8-16/h1,3,9,14,16-17,19,23H,2,4-8,10-13,15H2,(H,25,27)(H,28,29)/t17-,19-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competition with [1251]L-692,884 for binding to purified alpha IIb/beta3 integrin, activated by coating onto yttrium silicate scintillation proximity...

Bioorg Med Chem Lett 10: 1943-8 (2001)


BindingDB Entry DOI: 10.7270/Q2GB2380
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50531788
PNG
(CHEMBL4519642)
Show SMILES Nc1ncc(N2CCN(CC2)c2cccc(c2)-c2ccccn2)c(N)n1
Show InChI InChI=1S/C19H21N7/c20-18-17(13-23-19(21)24-18)26-10-8-25(9-11-26)15-5-3-4-14(12-15)16-6-1-2-7-22-16/h1-7,12-13H,8-11H2,(H4,20,21,23,24)
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n/an/a 10n/an/an/an/an/an/a



Vyera Pharmaceuticals, LLC

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed b...

J Med Chem 62: 1562-1576 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01754
BindingDB Entry DOI: 10.7270/Q2T43XJX
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50091733
PNG
((S)-2-Benzenesulfonylamino-3-{[5-(2-piperidin-4-yl...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cc2cc(OCCC3CCNCC3)ccc2[nH]1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C25H30N4O6S/c30-24(27-16-23(25(31)32)29-36(33,34)20-4-2-1-3-5-20)22-15-18-14-19(6-7-21(18)28-22)35-13-10-17-8-11-26-12-9-17/h1-7,14-15,17,23,26,28-29H,8-13,16H2,(H,27,30)(H,31,32)/t23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competition with [1251]L-692,884 for binding to purified alpha IIb/beta3 integrin, activated by coating onto yttrium silicate scintillation proximity...

Bioorg Med Chem Lett 10: 1943-8 (2001)


BindingDB Entry DOI: 10.7270/Q2GB2380
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50078445
PNG
((S)-2-(Butane-1-sulfonylamino)-3-{[5-(2-piperidin-...)
Show SMILES CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2sc(CCC3CCNCC3)cc2s1)C(O)=O
Show InChI InChI=1S/C21H31N3O5S3/c1-2-3-10-32(28,29)24-16(21(26)27)13-23-20(25)19-12-18-17(31-19)11-15(30-18)5-4-14-6-8-22-9-7-14/h11-12,14,16,22,24H,2-10,13H2,1H3,(H,23,25)(H,26,27)/t16-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)

J Med Chem 42: 2409-21 (1999)


Article DOI: 10.1021/jm980722p
BindingDB Entry DOI: 10.7270/Q2HH6J8X
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50078435
PNG
((S)-2-(2-Ethoxy-ethanesulfonylamino)-3-{[5-(2-pipe...)
Show SMILES CCOCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2sc(CCC3CCNCC3)cc2s1)C(O)=O
Show InChI InChI=1S/C21H31N3O6S3/c1-2-30-9-10-33(28,29)24-16(21(26)27)13-23-20(25)19-12-18-17(32-19)11-15(31-18)4-3-14-5-7-22-8-6-14/h11-12,14,16,22,24H,2-10,13H2,1H3,(H,23,25)(H,26,27)/t16-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)

J Med Chem 42: 2409-21 (1999)


Article DOI: 10.1021/jm980722p
BindingDB Entry DOI: 10.7270/Q2HH6J8X
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50531798
PNG
(CHEMBL4466302 | US11530198, Example 104)
Show SMILES Nc1ncc(N2CCN(CC2)c2cccc(c2)-c2cnccn2)c(N)n1
Show InChI InChI=1S/C18H20N8/c19-17-16(12-23-18(20)24-17)26-8-6-25(7-9-26)14-3-1-2-13(10-14)15-11-21-4-5-22-15/h1-5,10-12H,6-9H2,(H4,19,20,23,24)
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n/an/a 10n/an/an/an/an/an/a



Vyera Pharmaceuticals, LLC

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed b...

J Med Chem 62: 1562-1576 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01754
BindingDB Entry DOI: 10.7270/Q2T43XJX
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50078444
PNG
((S)-2-(4-Chloro-benzenesulfonylamino)-3-{[5-(2-pip...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H26ClN3O5S3/c24-16-2-5-18(6-3-16)35(31,32)27-19(22(29)30)13-26-21(28)20-12-15-11-17(33-23(15)34-20)4-1-14-7-9-25-10-8-14/h2-3,5-6,11-12,14,19,25,27H,1,4,7-10,13H2,(H,26,28)(H,29,30)/t19-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)

J Med Chem 42: 2409-21 (1999)


Article DOI: 10.1021/jm980722p
BindingDB Entry DOI: 10.7270/Q2HH6J8X
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)

J Med Chem 42: 2409-21 (1999)


Article DOI: 10.1021/jm980722p
BindingDB Entry DOI: 10.7270/Q2HH6J8X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50091728
PNG
((S)-2-Benzenesulfonylamino-3-{2-[(R)-2-oxo-3-(2-pi...)
Show SMILES OC(=O)[C@H](CNC(=O)CN1CCC[C@@H](CCC2CCNCC2)C1=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C23H34N4O6S/c28-21(25-15-20(23(30)31)26-34(32,33)19-6-2-1-3-7-19)16-27-14-4-5-18(22(27)29)9-8-17-10-12-24-13-11-17/h1-3,6-7,17-18,20,24,26H,4-5,8-16H2,(H,25,28)(H,30,31)/t18-,20-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to resting form of alpha IIb/beta3 integrin by flow cytometry using fluorescein ligand L-726,745 displacement from human platelets.

Bioorg Med Chem Lett 10: 1943-8 (2001)


BindingDB Entry DOI: 10.7270/Q2GB2380
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50091744
PNG
((S)-3-{2-[Cyclopropyl-(3-piperidin-4-yl-benzoyl)-a...)
Show SMILES OC(=O)C[C@H](NC(=O)CN(C1CC1)C(=O)c1cccc(c1)C1CCNCC1)c1cccnc1
Show InChI InChI=1S/C25H30N4O4/c30-23(28-22(14-24(31)32)20-5-2-10-27-15-20)16-29(21-6-7-21)25(33)19-4-1-3-18(13-19)17-8-11-26-12-9-17/h1-5,10,13,15,17,21-22,26H,6-9,11-12,14,16H2,(H,28,30)(H,31,32)/t22-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.

Bioorg Med Chem Lett 10: 1943-8 (2001)


BindingDB Entry DOI: 10.7270/Q2GB2380
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50531790
PNG
(CHEMBL4439025)
Show SMILES Nc1ncc(N2CCN(CC2)c2cccc(OC(F)(F)F)c2)c(N)n1
Show InChI InChI=1S/C15H17F3N6O/c16-15(17,18)25-11-3-1-2-10(8-11)23-4-6-24(7-5-23)12-9-21-14(20)22-13(12)19/h1-3,8-9H,4-7H2,(H4,19,20,21,22)
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n/an/a 13n/an/an/an/an/an/a



Vyera Pharmaceuticals, LLC

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed b...

J Med Chem 62: 1562-1576 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01754
BindingDB Entry DOI: 10.7270/Q2T43XJX
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50091740
PNG
((S)-3-{2-[(R)-2-Oxo-3-(2-piperidin-4-yl-ethyl)-pip...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CCC[C@@H](CCC2CCNCC2)C1=O)C#C
Show InChI InChI=1S/C19H29N3O4/c1-2-16(12-18(24)25)21-17(23)13-22-11-3-4-15(19(22)26)6-5-14-7-9-20-10-8-14/h1,14-16,20H,3-13H2,(H,21,23)(H,24,25)/t15-,16+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.

Bioorg Med Chem Lett 10: 1943-8 (2001)


BindingDB Entry DOI: 10.7270/Q2GB2380
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50078438
PNG
((S)-3-{[5-(2-Piperidin-4-yl-ethyl)-thieno[3,2-b]th...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cc2sc(CCC3CCNCC3)cc2s1)NS(=O)(=O)c1cccs1
Show InChI InChI=1S/C21H25N3O5S4/c25-20(23-12-15(21(26)27)24-33(28,29)19-2-1-9-30-19)18-11-17-16(32-18)10-14(31-17)4-3-13-5-7-22-8-6-13/h1-2,9-11,13,15,22,24H,3-8,12H2,(H,23,25)(H,26,27)/t15-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)

J Med Chem 42: 2409-21 (1999)


Article DOI: 10.1021/jm980722p
BindingDB Entry DOI: 10.7270/Q2HH6J8X
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50054531
PNG
((S)-3-[2-(1-Oxo-7-piperazin-1-yl-3,4-dihydro-1H-is...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CCc2ccc(cc2C1=O)N1CCNCC1)c1cccnc1
Show InChI InChI=1S/C23H27N5O4/c29-21(26-20(13-22(30)31)17-2-1-6-25-14-17)15-28-9-5-16-3-4-18(12-19(16)23(28)32)27-10-7-24-8-11-27/h1-4,6,12,14,20,24H,5,7-11,13,15H2,(H,26,29)(H,30,31)/t20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.

Bioorg Med Chem Lett 10: 1943-8 (2001)


BindingDB Entry DOI: 10.7270/Q2GB2380
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50091737
PNG
((S)-2-Benzenesulfonylamino-3-[4-(2-piperidin-4-yl-...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C23H29N3O6S/c27-22(18-6-8-19(9-7-18)32-15-12-17-10-13-24-14-11-17)25-16-21(23(28)29)26-33(30,31)20-4-2-1-3-5-20/h1-9,17,21,24,26H,10-16H2,(H,25,27)(H,28,29)/t21-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.

Bioorg Med Chem Lett 10: 1943-8 (2001)


BindingDB Entry DOI: 10.7270/Q2GB2380
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50076052
PNG
((S)-3-[4-(5-Amino-pentyloxy)-benzoylamino]-2-benze...)
Show SMILES NCCCCCOc1ccc(cc1)C(=O)NC[C@H](NS(=O)(=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H27N3O6S/c22-13-5-2-6-14-30-17-11-9-16(10-12-17)20(25)23-15-19(21(26)27)24-31(28,29)18-7-3-1-4-8-18/h1,3-4,7-12,19,24H,2,5-6,13-15,22H2,(H,23,25)(H,26,27)/t19-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of glycoprotein IIb/III integrin mediated fibrinogen binding to activated platelets

Bioorg Med Chem Lett 9: 863-8 (1999)


BindingDB Entry DOI: 10.7270/Q2SJ1JSK
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50078449
PNG
((S)-2-Methanesulfonylamino-3-{[5-(2-piperidin-4-yl...)
Show SMILES CS(=O)(=O)N[C@@H](CNC(=O)c1cc2sc(CCC3CCNCC3)cc2s1)C(O)=O
Show InChI InChI=1S/C18H25N3O5S3/c1-29(25,26)21-13(18(23)24)10-20-17(22)16-9-15-14(28-16)8-12(27-15)3-2-11-4-6-19-7-5-11/h8-9,11,13,19,21H,2-7,10H2,1H3,(H,20,22)(H,23,24)/t13-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)

J Med Chem 42: 2409-21 (1999)


Article DOI: 10.1021/jm980722p
BindingDB Entry DOI: 10.7270/Q2HH6J8X
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.

Bioorg Med Chem Lett 10: 1943-8 (2001)


BindingDB Entry DOI: 10.7270/Q2GB2380
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50091734
PNG
(3-{2-[Cyclopropyl-(3-piperidin-4-yl-benzoyl)-amino...)
Show SMILES OC(=O)CC(NC(=O)CN(C1CC1)C(=O)c1cccc(c1)C1CCNCC1)C#C
Show InChI InChI=1S/C22H27N3O4/c1-2-18(13-21(27)28)24-20(26)14-25(19-6-7-19)22(29)17-5-3-4-16(12-17)15-8-10-23-11-9-15/h1,3-5,12,15,18-19,23H,6-11,13-14H2,(H,24,26)(H,27,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competition with [1251]L-692,884 for binding to purified alpha IIb/beta3 integrin, activated by coating onto yttrium silicate scintillation proximity...

Bioorg Med Chem Lett 10: 1943-8 (2001)


BindingDB Entry DOI: 10.7270/Q2GB2380
More data for this
Ligand-Target Pair
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