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Compile Data Set for Download or QSAR

Found 26 hits with Last Name = 'das' and Initial = 'pr'   
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
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50292438
PNG
(1,-(4-amino-5-oxotridecane-1,13-diyl)diguanidine |...)
Show SMILES [#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C15H33N7O/c16-12(8-7-11-22-15(19)20)13(23)9-5-3-1-2-4-6-10-21-14(17)18/h12H,1-11,16H2,(H4,17,18,21)(H4,19,20,22)
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n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of QNB from muscarinic M2 receptor


J Nat Prod 58: 843-847 (1995)


Article DOI: 10.1021/np50120a004
BindingDB Entry DOI: 10.7270/Q2FJ2GS1
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50292438
PNG
(1,-(4-amino-5-oxotridecane-1,13-diyl)diguanidine |...)
Show SMILES [#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C15H33N7O/c16-12(8-7-11-22-15(19)20)13(23)9-5-3-1-2-4-6-10-21-14(17)18/h12H,1-11,16H2,(H4,17,18,21)(H4,19,20,22)
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n/an/a 7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of QNB from muscarinic M1 receptor


J Nat Prod 58: 843-847 (1995)


Article DOI: 10.1021/np50120a004
BindingDB Entry DOI: 10.7270/Q2FJ2GS1
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50292438
PNG
(1,-(4-amino-5-oxotridecane-1,13-diyl)diguanidine |...)
Show SMILES [#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C15H33N7O/c16-12(8-7-11-22-15(19)20)13(23)9-5-3-1-2-4-6-10-21-14(17)18/h12H,1-11,16H2,(H4,17,18,21)(H4,19,20,22)
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of QNB from muscarinic M4 receptor


J Nat Prod 58: 843-847 (1995)


Article DOI: 10.1021/np50120a004
BindingDB Entry DOI: 10.7270/Q2FJ2GS1
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50197834
PNG
(2,9-dihydroxy-1-methoxydibenzo[cd,f]indol-4(5H)-on...)
Show SMILES COc1c(O)cc2C(=O)Nc3cc4ccc(O)cc4c1c23
Show InChI InChI=1S/C16H11NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-6,18-19H,1H3,(H,17,20)
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n/an/a 140n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 20: 1344-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.018
BindingDB Entry DOI: 10.7270/Q2BZ664X
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50197834
PNG
(2,9-dihydroxy-1-methoxydibenzo[cd,f]indol-4(5H)-on...)
Show SMILES COc1c(O)cc2C(=O)Nc3cc4ccc(O)cc4c1c23
Show InChI InChI=1S/C16H11NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-6,18-19H,1H3,(H,17,20)
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n/an/a 214n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDC2


Bioorg Med Chem Lett 20: 1344-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.018
BindingDB Entry DOI: 10.7270/Q2BZ664X
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)
BDBM50135740
PNG
(2,3,4,5,6,7,14,15-octahydroxy-13-(5-hydroxy-4-oxo-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)OC[C@H]2O[C@H]1Oc1cc(O)c2C(=O)CC(Oc2c1)c1ccccc1 |r|
Show InChI InChI=1S/C35H28O17/c36-16-6-13(7-21-25(16)17(37)10-20(50-21)12-4-2-1-3-5-12)49-35-31(45)30(44)32-22(51-35)11-48-33(46)14-8-18(38)26(40)28(42)23(14)24-15(34(47)52-32)9-19(39)27(41)29(24)43/h1-9,20,22,30-32,35-36,38-45H,10-11H2
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n/an/a 300n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound evaluated in the HCV NS3 protease activity assay


Bioorg Med Chem Lett 13: 2925-8 (2003)


BindingDB Entry DOI: 10.7270/Q2HX1C2D
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50070315
PNG
((3S,9S)-9-Benzyl-3-isobutyl-6-methyl-13-(1-methyl-...)
Show SMILES CCCCC(C)C1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1
Show InChI InChI=1S/C27H41N3O5/c1-6-7-11-18(4)23-16-24(31)29-21(15-20-12-9-8-10-13-20)26(33)28-19(5)25(32)30-22(14-17(2)3)27(34)35-23/h8-10,12-13,17-19,21-23H,6-7,11,14-16H2,1-5H3,(H,28,33)(H,29,31)(H,30,32)/t18?,19-,21-,22-,23?/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against cholesteryl ester transfer protein


Bioorg Med Chem Lett 8: 1277-80 (1999)


BindingDB Entry DOI: 10.7270/Q25X282F
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)
BDBM50135739
PNG
(13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-2,...)
Show SMILES [H][C@@]12COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@]1([H])[C@H](O)[C@@H](O)[C@H](Oc1cc(O)c(C(=O)CCc3ccccc3)c(O)c1)O2 |r|
Show InChI InChI=1S/C35H30O17/c36-17(7-6-13-4-2-1-3-5-13)25-18(37)8-14(9-19(25)38)50-35-31(46)30(45)32-22(51-35)12-49-33(47)15-10-20(39)26(41)28(43)23(15)24-16(34(48)52-32)11-21(40)27(42)29(24)44/h1-5,8-11,22,30-32,35,37-46H,6-7,12H2
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n/an/a 800n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound evaluated in the HCV NS3 protease assay


Bioorg Med Chem Lett 13: 2925-8 (2003)


BindingDB Entry DOI: 10.7270/Q2HX1C2D
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50292439
PNG
(CHEMBL479224 | N-(1,13-diguanidino-5-oxotridecan-4...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C17H35N7O2/c1-13(25)24-14(9-8-12-23-17(20)21)15(26)10-6-4-2-3-5-7-11-22-16(18)19/h14H,2-12H2,1H3,(H,24,25)(H4,18,19,22)(H4,20,21,23)
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n/an/a 910n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of QNB from muscarinic M4 receptor


J Nat Prod 58: 843-847 (1995)


Article DOI: 10.1021/np50120a004
BindingDB Entry DOI: 10.7270/Q2FJ2GS1
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50292439
PNG
(CHEMBL479224 | N-(1,13-diguanidino-5-oxotridecan-4...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C17H35N7O2/c1-13(25)24-14(9-8-12-23-17(20)21)15(26)10-6-4-2-3-5-7-11-22-16(18)19/h14H,2-12H2,1H3,(H,24,25)(H4,18,19,22)(H4,20,21,23)
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n/an/a 960n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of QNB from muscarinic M2 receptor


J Nat Prod 58: 843-847 (1995)


Article DOI: 10.1021/np50120a004
BindingDB Entry DOI: 10.7270/Q2FJ2GS1
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50292439
PNG
(CHEMBL479224 | N-(1,13-diguanidino-5-oxotridecan-4...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C17H35N7O2/c1-13(25)24-14(9-8-12-23-17(20)21)15(26)10-6-4-2-3-5-7-11-22-16(18)19/h14H,2-12H2,1H3,(H,24,25)(H4,18,19,22)(H4,20,21,23)
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n/an/a 1.41E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of QNB from muscarinic M1 receptor


J Nat Prod 58: 843-847 (1995)


Article DOI: 10.1021/np50120a004
BindingDB Entry DOI: 10.7270/Q2FJ2GS1
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50197834
PNG
(2,9-dihydroxy-1-methoxydibenzo[cd,f]indol-4(5H)-on...)
Show SMILES COc1c(O)cc2C(=O)Nc3cc4ccc(O)cc4c1c23
Show InChI InChI=1S/C16H11NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-6,18-19H,1H3,(H,17,20)
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n/an/a 1.42E+3n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK4


Bioorg Med Chem Lett 20: 1344-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.018
BindingDB Entry DOI: 10.7270/Q2BZ664X
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50197834
PNG
(2,9-dihydroxy-1-methoxydibenzo[cd,f]indol-4(5H)-on...)
Show SMILES COc1c(O)cc2C(=O)Nc3cc4ccc(O)cc4c1c23
Show InChI InChI=1S/C16H11NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-6,18-19H,1H3,(H,17,20)
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n/an/a 2.14E+3n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Aurora 2 kinase


Bioorg Med Chem Lett 20: 1344-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.018
BindingDB Entry DOI: 10.7270/Q2BZ664X
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)
BDBM50135740
PNG
(2,3,4,5,6,7,14,15-octahydroxy-13-(5-hydroxy-4-oxo-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)OC[C@H]2O[C@H]1Oc1cc(O)c2C(=O)CC(Oc2c1)c1ccccc1 |r|
Show InChI InChI=1S/C35H28O17/c36-16-6-13(7-21-25(16)17(37)10-20(50-21)12-4-2-1-3-5-12)49-35-31(45)30(44)32-22(51-35)11-48-33(46)14-8-18(38)26(40)28(42)23(14)24-15(34(47)52-32)9-19(39)27(41)29(24)43/h1-9,20,22,30-32,35-36,38-45H,10-11H2
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n/an/a 2.80E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound evaluated in the HCV protease binding assay


Bioorg Med Chem Lett 13: 2925-8 (2003)


BindingDB Entry DOI: 10.7270/Q2HX1C2D
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50153762
PNG
(3-(4-Methoxy-phenyl)-acrylic acid 2-{(1S,2S)-2-[(S...)
Show SMILES COc1ccc(C=CC(=O)OC(C)C(=O)[C@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1 |w:6.5,c:23|
Show InChI InChI=1S/C22H24O7/c1-13(28-20(24)11-8-14-6-9-15(27-2)10-7-14)21(25)16-12-17(16)22(26)18-4-3-5-19(23)29-18/h3,5-11,13,16-18,22,26H,4,12H2,1-2H3/t13?,16-,17-,18+,22-/m0/s1
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n/an/a 5.50E+3n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MIP-1beta ligand of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay


Bioorg Med Chem Lett 14: 5339-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.021
BindingDB Entry DOI: 10.7270/Q2SJ1K31
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50153762
PNG
(3-(4-Methoxy-phenyl)-acrylic acid 2-{(1S,2S)-2-[(S...)
Show SMILES COc1ccc(C=CC(=O)OC(C)C(=O)[C@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1 |w:6.5,c:23|
Show InChI InChI=1S/C22H24O7/c1-13(28-20(24)11-8-14-6-9-15(27-2)10-7-14)21(25)16-12-17(16)22(26)18-4-3-5-19(23)29-18/h3,5-11,13,16-18,22,26H,4,12H2,1-2H3/t13?,16-,17-,18+,22-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MIP-1beta ligand of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay


Bioorg Med Chem Lett 14: 5339-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.021
BindingDB Entry DOI: 10.7270/Q2SJ1K31
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50153764
PNG
((Z)-1-((1S,2S)-2-((S)-hydroxy((R)-6-oxo-3,6-dihydr...)
Show SMILES CC(OC(=O)C=Cc1ccc(O)cc1)C(=O)[C@H]1C[C@@H]1[C@H](O)[C@H]1CC=CC(=O)O1 |w:6.6,c:25|
Show InChI InChI=1S/C21H22O7/c1-12(27-19(24)10-7-13-5-8-14(22)9-6-13)20(25)15-11-16(15)21(26)17-3-2-4-18(23)28-17/h2,4-10,12,15-17,21-22,26H,3,11H2,1H3/t12?,15-,16-,17+,21-/m0/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MIP-1beta ligand of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay


Bioorg Med Chem Lett 14: 5339-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.021
BindingDB Entry DOI: 10.7270/Q2SJ1K31
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50153762
PNG
(3-(4-Methoxy-phenyl)-acrylic acid 2-{(1S,2S)-2-[(S...)
Show SMILES COc1ccc(C=CC(=O)OC(C)C(=O)[C@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1 |w:6.5,c:23|
Show InChI InChI=1S/C22H24O7/c1-13(28-20(24)11-8-14-6-9-15(27-2)10-7-14)21(25)16-12-17(16)22(26)18-4-3-5-19(23)29-18/h3,5-11,13,16-18,22,26H,4,12H2,1-2H3/t13?,16-,17-,18+,22-/m0/s1
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n/an/a 8.70E+3n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 50% of RANTES co-receptor of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay


Bioorg Med Chem Lett 14: 5339-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.021
BindingDB Entry DOI: 10.7270/Q2SJ1K31
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50153762
PNG
(3-(4-Methoxy-phenyl)-acrylic acid 2-{(1S,2S)-2-[(S...)
Show SMILES COc1ccc(C=CC(=O)OC(C)C(=O)[C@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1 |w:6.5,c:23|
Show InChI InChI=1S/C22H24O7/c1-13(28-20(24)11-8-14-6-9-15(27-2)10-7-14)21(25)16-12-17(16)22(26)18-4-3-5-19(23)29-18/h3,5-11,13,16-18,22,26H,4,12H2,1-2H3/t13?,16-,17-,18+,22-/m0/s1
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n/an/a 8.80E+3n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MIP-1alpha ligand of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay


Bioorg Med Chem Lett 14: 5339-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.021
BindingDB Entry DOI: 10.7270/Q2SJ1K31
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50153762
PNG
(3-(4-Methoxy-phenyl)-acrylic acid 2-{(1S,2S)-2-[(S...)
Show SMILES COc1ccc(C=CC(=O)OC(C)C(=O)[C@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1 |w:6.5,c:23|
Show InChI InChI=1S/C22H24O7/c1-13(28-20(24)11-8-14-6-9-15(27-2)10-7-14)21(25)16-12-17(16)22(26)18-4-3-5-19(23)29-18/h3,5-11,13,16-18,22,26H,4,12H2,1-2H3/t13?,16-,17-,18+,22-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of RANTES co-receptor of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay


Bioorg Med Chem Lett 14: 5339-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.021
BindingDB Entry DOI: 10.7270/Q2SJ1K31
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50153764
PNG
((Z)-1-((1S,2S)-2-((S)-hydroxy((R)-6-oxo-3,6-dihydr...)
Show SMILES CC(OC(=O)C=Cc1ccc(O)cc1)C(=O)[C@H]1C[C@@H]1[C@H](O)[C@H]1CC=CC(=O)O1 |w:6.6,c:25|
Show InChI InChI=1S/C21H22O7/c1-12(27-19(24)10-7-13-5-8-14(22)9-6-13)20(25)15-11-16(15)21(26)17-3-2-4-18(23)28-17/h2,4-10,12,15-17,21-22,26H,3,11H2,1H3/t12?,15-,16-,17+,21-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MIP-1alpha ligand of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay


Bioorg Med Chem Lett 14: 5339-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.021
BindingDB Entry DOI: 10.7270/Q2SJ1K31
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50153762
PNG
(3-(4-Methoxy-phenyl)-acrylic acid 2-{(1S,2S)-2-[(S...)
Show SMILES COc1ccc(C=CC(=O)OC(C)C(=O)[C@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1 |w:6.5,c:23|
Show InChI InChI=1S/C22H24O7/c1-13(28-20(24)11-8-14-6-9-15(27-2)10-7-14)21(25)16-12-17(16)22(26)18-4-3-5-19(23)29-18/h3,5-11,13,16-18,22,26H,4,12H2,1-2H3/t13?,16-,17-,18+,22-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of MIP-1alpha ligand of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay


Bioorg Med Chem Lett 14: 5339-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.021
BindingDB Entry DOI: 10.7270/Q2SJ1K31
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50153764
PNG
((Z)-1-((1S,2S)-2-((S)-hydroxy((R)-6-oxo-3,6-dihydr...)
Show SMILES CC(OC(=O)C=Cc1ccc(O)cc1)C(=O)[C@H]1C[C@@H]1[C@H](O)[C@H]1CC=CC(=O)O1 |w:6.6,c:25|
Show InChI InChI=1S/C21H22O7/c1-12(27-19(24)10-7-13-5-8-14(22)9-6-13)20(25)15-11-16(15)21(26)17-3-2-4-18(23)28-17/h2,4-10,12,15-17,21-22,26H,3,11H2,1H3/t12?,15-,16-,17+,21-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of RANTES co-receptor of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay


Bioorg Med Chem Lett 14: 5339-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.021
BindingDB Entry DOI: 10.7270/Q2SJ1K31
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50306911
PNG
(8-((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-hydroxymeth...)
Show SMILES OC[C@H]1O[C@@H](Oc2cccc3c2cc2NC(=O)c4cc5OCOc5c3c24)[C@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C22H19NO9/c24-6-14-17(25)18(26)19(27)22(32-14)31-12-3-1-2-8-9(12)4-11-15-10(21(28)23-11)5-13-20(16(8)15)30-7-29-13/h1-5,14,17-19,22,24-27H,6-7H2,(H,23,28)/t14-,17-,18+,19-,22-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 20: 1344-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.018
BindingDB Entry DOI: 10.7270/Q2BZ664X
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50070315
PNG
((3S,9S)-9-Benzyl-3-isobutyl-6-methyl-13-(1-methyl-...)
Show SMILES CCCCC(C)C1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1
Show InChI InChI=1S/C27H41N3O5/c1-6-7-11-18(4)23-16-24(31)29-21(15-20-12-9-8-10-13-20)26(33)28-19(5)25(32)30-22(14-17(2)3)27(34)35-23/h8-10,12-13,17-19,21-23H,6-7,11,14-16H2,1-5H3,(H,28,33)(H,29,31)(H,30,32)/t18?,19-,21-,22-,23?/m0/s1
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n/an/a 4.00E+4n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Tested for inhibition of substrate hydrolysis in the presence of porcine kidney esterase at a concentration of 45 nM


Bioorg Med Chem Lett 8: 1277-80 (1999)


BindingDB Entry DOI: 10.7270/Q25X282F
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50070315
PNG
((3S,9S)-9-Benzyl-3-isobutyl-6-methyl-13-(1-methyl-...)
Show SMILES CCCCC(C)C1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1
Show InChI InChI=1S/C27H41N3O5/c1-6-7-11-18(4)23-16-24(31)29-21(15-20-12-9-8-10-13-20)26(33)28-19(5)25(32)30-22(14-17(2)3)27(34)35-23/h8-10,12-13,17-19,21-23H,6-7,11,14-16H2,1-5H3,(H,28,33)(H,29,31)(H,30,32)/t18?,19-,21-,22-,23?/m0/s1
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n/an/a 5.00E+4n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
pA2 value towards endothelin receptor A was determined as functional ETA antagonism


Bioorg Med Chem Lett 8: 1277-80 (1999)


BindingDB Entry DOI: 10.7270/Q25X282F
More data for this
Ligand-Target Pair