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Compile Data Set for Download or QSAR

Found 339 hits with Last Name = 'egbertson' and Initial = 'ms'   
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
Prostaglandin D2 receptor


(Homo sapiens (Human))		BDBM50460673
PNG
(CHEMBL4229054)
Show SMILES C[C@H](c1ccc(cc1)C(F)(F)F)n1c2[C@H](CC(O)=O)CCCc2c2cc(F)cc(c12)S(C)(=O)=O |r|
Show InChI InChI=1S/C24H23F4NO4S/c1-13(14-6-8-16(9-7-14)24(26,27)28)29-22-15(10-21(30)31)4-3-5-18(22)19-11-17(25)12-20(23(19)29)34(2,32)33/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,30,31)/t13-,15+/m1/s1
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 674n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at DP1 receptor (unknown origin)

Bioorg Med Chem Lett 28: 1122-1126 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.039
BindingDB Entry DOI: 10.7270/Q2QV3Q4C
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor


(Homo sapiens (Human))		BDBM50460670
PNG
(CHEMBL4228792)
Show SMILES C[C@H](c1ccc(Cl)cc1)n1c2[C@H](CC(O)=O)CCCc2c2cc(F)cc(c12)S(C)(=O)=O |r|
Show InChI InChI=1S/C23H23ClFNO4S/c1-13(14-6-8-16(24)9-7-14)26-22-15(10-21(27)28)4-3-5-18(22)19-11-17(25)12-20(23(19)26)31(2,29)30/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,27,28)/t13-,15+/m1/s1
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 873n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at DP1 receptor (unknown origin)

Bioorg Med Chem Lett 28: 1122-1126 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.039
BindingDB Entry DOI: 10.7270/Q2QV3Q4C
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50022671
PNG
(CHEMBL3298265)
Show SMILES Cc1cn2cc(CNc3ncnc4ccc(nc34)N3CCC[C@@H]3c3cc(F)ccc3F)nc2s1 |r|
Show InChI InChI=1S/C24H21F2N7S/c1-14-11-32-12-16(30-24(32)34-14)10-27-23-22-19(28-13-29-23)6-7-21(31-22)33-8-2-3-20(33)17-9-15(25)4-5-18(17)26/h4-7,9,11-13,20H,2-3,8,10H2,1H3,(H,27,28,29)/t20-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified TrkA cytoplasmic domain (unknown origin) by HTRF assay

J Med Chem 57: 5800-16 (2014)


Article DOI: 10.1021/jm5006429
BindingDB Entry DOI: 10.7270/Q2BV7J69
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor


(Homo sapiens (Human))		BDBM50460667
PNG
(CHEMBL4226404)
Show SMILES CS(=O)(=O)c1cc(F)cc2n3CC[C@H](CC(O)=O)c3c(Sc3ccc(cc3)C(F)(F)F)c12 |r|
Show InChI InChI=1S/C21H17F4NO4S2/c1-32(29,30)16-10-13(22)9-15-18(16)20(19-11(8-17(27)28)6-7-26(15)19)31-14-4-2-12(3-5-14)21(23,24)25/h2-5,9-11H,6-8H2,1H3,(H,27,28)/t11-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at DP1 receptor (unknown origin)

Bioorg Med Chem Lett 28: 1122-1126 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.039
BindingDB Entry DOI: 10.7270/Q2QV3Q4C
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50446392
PNG
(CHEMBL3109645 | US9181261, 2)
Show SMILES CC(C)N(Cc1c[nH]c2ncccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C19H19F3N4O2/c1-12(2)26(11-13-10-24-17-16(13)4-3-9-23-17)18(27)25-14-5-7-15(8-6-14)28-19(20,21)22/h3-10,12H,11H2,1-2H3,(H,23,24)(H,25,27)
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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 TrkA expressed in human U2OS cells assessed as inhibition of NGF-induced maximum response after 1 hr by beta-galactosidase assay

J Med Chem 57: 5800-16 (2014)


Article DOI: 10.1021/jm5006429
BindingDB Entry DOI: 10.7270/Q2BV7J69
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 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50460671
PNG
(CHEMBL4228478)
Show SMILES CS(=O)(=O)c1cc(F)cc2n3CCC[C@@H](CC(O)=O)c3c(Sc3ccc(cc3)C(F)(F)F)c12 |r|
Show InChI InChI=1S/C22H19F4NO4S2/c1-33(30,31)17-11-14(23)10-16-19(17)21(20-12(9-18(28)29)3-2-8-27(16)20)32-15-6-4-13(5-7-15)22(24,25)26/h4-7,10-12H,2-3,8-9H2,1H3,(H,28,29)/t12-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDE2 (unknown origin)

Bioorg Med Chem Lett 28: 1122-1126 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.039
BindingDB Entry DOI: 10.7270/Q2QV3Q4C
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50460673
PNG
(CHEMBL4229054)
Show SMILES C[C@H](c1ccc(cc1)C(F)(F)F)n1c2[C@H](CC(O)=O)CCCc2c2cc(F)cc(c12)S(C)(=O)=O |r|
Show InChI InChI=1S/C24H23F4NO4S/c1-13(14-6-8-16(9-7-14)24(26,27)28)29-22-15(10-21(30)31)4-3-5-18(22)19-11-17(25)12-20(23(19)29)34(2,32)33/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,30,31)/t13-,15+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDE2 (unknown origin)

Bioorg Med Chem Lett 28: 1122-1126 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.039
BindingDB Entry DOI: 10.7270/Q2QV3Q4C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)		BDBM50477418
PNG
(CHEMBL246744)
Show SMILES CNC(=O)Cc1ccccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
Show InChI InChI=1S/C23H25N5O5S/c1-24-18(29)13-15-7-2-3-8-16(15)14-26-23(31)20-21(30)19-17(9-6-10-25-19)22(27-20)28-11-4-5-12-34(28,32)33/h2-3,6-10,30H,4-5,11-14H2,1H3,(H,24,29)(H,26,31)
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity

Bioorg Med Chem Lett 17: 1392-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.080
BindingDB Entry DOI: 10.7270/Q2TM7DWJ
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50022675
PNG
(CHEMBL3298268)
Show SMILES CC(C)(C)c1cc(NC(=O)Cn2cc(nn2)-c2ccc(nc2)-n2ccnc2)n(n1)-c1cccnc1
Show InChI InChI=1S/C24H24N10O/c1-24(2,3)20-11-22(34(30-20)18-5-4-8-25-13-18)28-23(35)15-33-14-19(29-31-33)17-6-7-21(27-12-17)32-10-9-26-16-32/h4-14,16H,15H2,1-3H3,(H,28,35)
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human TrkA expressed in human U2OS cells assessed as inhibition of NGF-induced maximum response after 1 hr by beta-galactosidase assay

J Med Chem 57: 5800-16 (2014)


Article DOI: 10.1021/jm5006429
BindingDB Entry DOI: 10.7270/Q2BV7J69
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))		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))		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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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))		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
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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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))		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))		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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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))		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))		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)
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50022675
PNG
(CHEMBL3298268)
Show SMILES CC(C)(C)c1cc(NC(=O)Cn2cc(nn2)-c2ccc(nc2)-n2ccnc2)n(n1)-c1cccnc1
Show InChI InChI=1S/C24H24N10O/c1-24(2,3)20-11-22(34(30-20)18-5-4-8-25-13-18)28-23(35)15-33-14-19(29-31-33)17-6-7-21(27-12-17)32-10-9-26-16-32/h4-14,16H,15H2,1-3H3,(H,28,35)
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified TrkA cytoplasmic domain (unknown origin) by HTRF assay

J Med Chem 57: 5800-16 (2014)


Article DOI: 10.1021/jm5006429
BindingDB Entry DOI: 10.7270/Q2BV7J69
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50022674
PNG
(CHEMBL3298267)
Show SMILES Cc1cn(cn1)-c1ccc(cc1)-c1cn(CC(=O)Nc2cc(nn2-c2ccccc2)C2CC2)nn1
Show InChI InChI=1S/C26H24N8O/c1-18-14-32(17-27-18)21-11-9-20(10-12-21)24-15-33(31-29-24)16-26(35)28-25-13-23(19-7-8-19)30-34(25)22-5-3-2-4-6-22/h2-6,9-15,17,19H,7-8,16H2,1H3,(H,28,35)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human TrkA expressed in human U2OS cells assessed as inhibition of NGF-induced maximum response after 1 hr by beta-galactosidase assay

J Med Chem 57: 5800-16 (2014)


Article DOI: 10.1021/jm5006429
BindingDB Entry DOI: 10.7270/Q2BV7J69
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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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
Integrase


(Human immunodeficiency virus 1)		BDBM50021581
PNG
(CHEMBL414850 | L-870810)
Show SMILES O\C(=N/Cc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity

Bioorg Med Chem Lett 17: 1392-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.080
BindingDB Entry DOI: 10.7270/Q2TM7DWJ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50477422
PNG
(CHEMBL245719 | L-900564)
Show SMILES CNC(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
Show InChI InChI=1S/C22H22FN5O5S/c1-24-21(30)16-11-14(23)7-6-13(16)12-26-22(31)18-19(29)17-15(5-4-8-25-17)20(27-18)28-9-2-3-10-34(28,32)33/h4-8,11,29H,2-3,9-10,12H2,1H3,(H,24,30)(H,26,31)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity

Bioorg Med Chem Lett 17: 1392-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.080
BindingDB Entry DOI: 10.7270/Q2TM7DWJ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50477423
PNG
(CHEMBL245519)
Show SMILES NS(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
Show InChI InChI=1S/C20H20FN5O6S2/c21-13-6-5-12(15(10-13)34(22,31)32)11-24-20(28)17-18(27)16-14(4-3-7-23-16)19(25-17)26-8-1-2-9-33(26,29)30/h3-7,10,27H,1-2,8-9,11H2,(H,24,28)(H2,22,31,32)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity

Bioorg Med Chem Lett 17: 1392-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.080
BindingDB Entry DOI: 10.7270/Q2TM7DWJ
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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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
Integrase


(Human immunodeficiency virus 1)		BDBM50356283
PNG
(CHEMBL246535)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1ccccc1
Show InChI InChI=1S/C20H20N4O4S/c25-18-16-15(9-6-10-21-16)19(24-11-4-5-12-29(24,27)28)23-17(18)20(26)22-13-14-7-2-1-3-8-14/h1-3,6-10,25H,4-5,11-13H2,(H,22,26)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity

Bioorg Med Chem Lett 17: 1392-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.080
BindingDB Entry DOI: 10.7270/Q2TM7DWJ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50123468
PNG
(CHEMBL32865 | [3-Benzyl-5-(1,1-dioxo-1lambda 6 -is...)
Show SMILES Oc1c(ncc2cccnc12)C(=O)c1cc(CN2CCCS2(=O)=O)cc(Cc2ccccc2)c1
Show InChI InChI=1S/C26H23N3O4S/c30-25(24-26(31)23-21(16-28-24)8-4-9-27-23)22-14-19(12-18-6-2-1-3-7-18)13-20(15-22)17-29-10-5-11-34(29,32)33/h1-4,6-9,13-16,31H,5,10-12,17H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit the strand transfer of the integration process catalyzed by HIV integrase

J Med Chem 46: 453-6 (2003)


Article DOI: 10.1021/jm025553u
BindingDB Entry DOI: 10.7270/Q24T6HRG
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM23400
PNG
((2Z)-4-(3-benzylphenyl)-2-hydroxy-4-oxobut-2-enoic...)
Show SMILES OC(=O)C(=O)CC(=O)c1cccc(Cc2ccccc2)c1
Show InChI InChI=1S/C17H14O4/c18-15(11-16(19)17(20)21)14-8-4-7-13(10-14)9-12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,20,21)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit the strand transfer of the integration process catalyzed by HIV integrase

J Med Chem 46: 453-6 (2003)


Article DOI: 10.1021/jm025553u
BindingDB Entry DOI: 10.7270/Q24T6HRG
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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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))		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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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))		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))		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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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))		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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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50022670
PNG
(CHEMBL3297748)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncnc3ccc(NCc4cccc(Cl)c4)nc23)cc1
Show InChI InChI=1S/C25H26ClN7/c1-32-11-13-33(14-12-32)21-7-5-20(6-8-21)30-25-24-22(28-17-29-25)9-10-23(31-24)27-16-18-3-2-4-19(26)15-18/h2-10,15,17H,11-14,16H2,1H3,(H,27,31)(H,28,29,30)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified TrkA cytoplasmic domain (unknown origin) by HTRF assay

J Med Chem 57: 5800-16 (2014)


Article DOI: 10.1021/jm5006429
BindingDB Entry DOI: 10.7270/Q2BV7J69
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50446392
PNG
(CHEMBL3109645 | US9181261, 2)
Show SMILES CC(C)N(Cc1c[nH]c2ncccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C19H19F3N4O2/c1-12(2)26(11-13-10-24-17-16(13)4-3-9-23-17)18(27)25-14-5-7-15(8-6-14)28-19(20,21)22/h3-10,12H,11H2,1-2H3,(H,23,24)(H,25,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of phsophorylated TrkA (unknown origin) assessed as inhibition of fluorescently-labelled substrate phosphorylation by CALIPER enzymatic as...

J Med Chem 57: 5800-16 (2014)


Article DOI: 10.1021/jm5006429
BindingDB Entry DOI: 10.7270/Q2BV7J69
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))		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
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))		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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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))		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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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
Prostaglandin D2 receptor


(Homo sapiens (Human))		BDBM50460672
PNG
(CHEMBL4227417)
Show SMILES C[C@H](c1ccc(cc1)C(F)(F)F)n1c2[C@@H](CC(O)=O)CCCc2c2cc(F)cc(c12)S(C)(=O)=O |r|
Show InChI InChI=1S/C24H23F4NO4S/c1-13(14-6-8-16(9-7-14)24(26,27)28)29-22-15(10-21(30)31)4-3-5-18(22)19-11-17(25)12-20(23(19)29)34(2,32)33/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,30,31)/t13-,15-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at DP1 receptor (unknown origin)

Bioorg Med Chem Lett 28: 1122-1126 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.039
BindingDB Entry DOI: 10.7270/Q2QV3Q4C
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50022671
PNG
(CHEMBL3298265)
Show SMILES Cc1cn2cc(CNc3ncnc4ccc(nc34)N3CCC[C@@H]3c3cc(F)ccc3F)nc2s1 |r|
Show InChI InChI=1S/C24H21F2N7S/c1-14-11-32-12-16(30-24(32)34-14)10-27-23-22-19(28-13-29-23)6-7-21(31-22)33-8-2-3-20(33)17-9-15(25)4-5-18(17)26/h4-7,9,11-13,20H,2-3,8,10H2,1H3,(H,27,28,29)/t20-/m1/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 phsophorylated TrkA (unknown origin) assessed as inhibition of fluorescently-labelled substrate phosphorylation by CALIPER enzymatic as...

J Med Chem 57: 5800-16 (2014)


Article DOI: 10.1021/jm5006429
BindingDB Entry DOI: 10.7270/Q2BV7J69
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
Integrase


(Human immunodeficiency virus 1)		BDBM50477421
PNG
(CHEMBL394251)
Show SMILES CN(C)C(=O)Cc1ccccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
Show InChI InChI=1S/C24H27N5O5S/c1-28(2)19(30)14-16-8-3-4-9-17(16)15-26-24(32)21-22(31)20-18(10-7-11-25-20)23(27-21)29-12-5-6-13-35(29,33)34/h3-4,7-11,31H,5-6,12-15H2,1-2H3,(H,26,32)
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity

Bioorg Med Chem Lett 17: 1392-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.080
BindingDB Entry DOI: 10.7270/Q2TM7DWJ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50479323
PNG
(CHEMBL476564)
Show SMILES CCN1CC(CC1=O)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
Show InChI InChI=1S/C22H21FN4O3/c1-2-27-12-14(10-17(27)28)18-16-4-3-9-24-19(16)21(29)20(26-18)22(30)25-11-13-5-7-15(23)8-6-13/h3-9,14,29H,2,10-12H2,1H3,(H,25,30)
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 integrase strand transfer activity using immobilized DNA substrate

Bioorg Med Chem Lett 18: 5307-10 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.038
BindingDB Entry DOI: 10.7270/Q2TH8QG7
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))		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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n/an/a 15n/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
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