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Compile Data Set for Download or QSAR

Found 269 hits with Last Name = 'edelstein' and Initial = 'm'   
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
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50016658
PNG
(2-{4-[3-(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pteri...)
Show SMILES Nc1nc2NCC(CCCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C21H26N6O6/c22-21-26-17-16(19(31)27-21)24-13(10-23-17)3-1-2-11-4-6-12(7-5-11)18(30)25-14(20(32)33)8-9-15(28)29/h4-7,13-14,24H,1-3,8-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,22,23,26,27,31)
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n/an/a 0n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of the GAR transformylase in lactobacillus casei

J Med Chem 32: 1277-83 (1989)


BindingDB Entry DOI: 10.7270/Q20K27J9
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50016659
PNG
(2-{4-[3-(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pteri...)
Show SMILES CC(CC1CNc2nc(N)[nH]c(=O)c2N1)Cc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H28N6O6/c1-11(9-14-10-24-18-17(25-14)20(32)28-22(23)27-18)8-12-2-4-13(5-3-12)19(31)26-15(21(33)34)6-7-16(29)30/h2-5,11,14-15,25H,6-10H2,1H3,(H,26,31)(H,29,30)(H,33,34)(H4,23,24,27,28,32)
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University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of the GAR transformylase in lactobacillus casei

J Med Chem 32: 1277-83 (1989)


BindingDB Entry DOI: 10.7270/Q20K27J9
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50016660
PNG
(2-{4-[2-(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pteri...)
Show SMILES Nc1nc2NC[C@H](CCNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C20H25N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,12-13,22,24H,5-9H2,(H,25,30)(H,28,29)(H,32,33)(H4,21,23,26,27,31)/t12-,13?/m0/s1
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University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of the GAR transformylase in lactobacillus casei

J Med Chem 32: 1277-83 (1989)


BindingDB Entry DOI: 10.7270/Q20K27J9
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50016662
PNG
(2-{4-[3-(2-Amino-4-oxo-3,4,7,8-tetrahydro-pteridin...)
Show SMILES CC(CC1=Nc2c(NC1)nc(N)[nH]c2=O)Cc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |t:3|
Show InChI InChI=1S/C22H26N6O6/c1-11(9-14-10-24-18-17(25-14)20(32)28-22(23)27-18)8-12-2-4-13(5-3-12)19(31)26-15(21(33)34)6-7-16(29)30/h2-5,11,15H,6-10H2,1H3,(H,26,31)(H,29,30)(H,33,34)(H4,23,24,27,28,32)
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University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of the GAR transformylase in lactobacillus casei

J Med Chem 32: 1277-83 (1989)


BindingDB Entry DOI: 10.7270/Q20K27J9
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50016658
PNG
(2-{4-[3-(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pteri...)
Show SMILES Nc1nc2NCC(CCCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C21H26N6O6/c22-21-26-17-16(19(31)27-21)24-13(10-23-17)3-1-2-11-4-6-12(7-5-11)18(30)25-14(20(32)33)8-9-15(28)29/h4-7,13-14,24H,1-3,8-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,22,23,26,27,31)
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n/an/a 0.0140n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of the GAR transformylase in MOLT-4 human leukemia cells

J Med Chem 32: 1277-83 (1989)


BindingDB Entry DOI: 10.7270/Q20K27J9
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Mus musculus)		BDBM50016658
PNG
(2-{4-[3-(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pteri...)
Show SMILES Nc1nc2NCC(CCCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C21H26N6O6/c22-21-26-17-16(19(31)27-21)24-13(10-23-17)3-1-2-11-4-6-12(7-5-11)18(30)25-14(20(32)33)8-9-15(28)29/h4-7,13-14,24H,1-3,8-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,22,23,26,27,31)
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n/an/a 0.0180n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of the GAR transformylase in L1210

J Med Chem 32: 1277-83 (1989)


BindingDB Entry DOI: 10.7270/Q20K27J9
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Mus musculus)		BDBM50016660
PNG
(2-{4-[2-(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pteri...)
Show SMILES Nc1nc2NC[C@H](CCNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C20H25N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,12-13,22,24H,5-9H2,(H,25,30)(H,28,29)(H,32,33)(H4,21,23,26,27,31)/t12-,13?/m0/s1
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University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of the GAR transformylase in L1210

J Med Chem 32: 1277-83 (1989)


BindingDB Entry DOI: 10.7270/Q20K27J9
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 0.340n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CXCR4-mediated chemotaxis in SDF1-stimulated human U937 cells treated 15 mins before SDF1 challenge measured after 2 hrs by luminescenc...

Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331659
PNG
(CHEMBL1288663 | N-tert-butyl-4-chloro-5-(4-(2-(4-(...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(C(=O)NCc3ccc(cc3)C#N)c3cccc(F)c3)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C44H48ClF3N6O4S/c1-43(2,3)51-59(57,58)40-26-37(38(45)27-39(40)48)41(55)53-22-17-44(18-23-53,32-6-4-7-33(46)24-32)16-21-52-19-14-35(15-20-52)54(36-9-5-8-34(47)25-36)42(56)50-29-31-12-10-30(28-49)11-13-31/h4-13,24-27,35,51H,14-23,29H2,1-3H3,(H,50,56)
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n/an/a 0.400n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7751
PNG
((12Z)-12-{[(4-{[2-(2-hydroxyethoxy)ethyl]sulfamoyl...)
Show SMILES OCCOCCNS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12 |w:17.18|
Show InChI InChI=1S/C20H20N4O5S2/c25-8-10-29-9-7-23-31(27,28)14-3-1-13(2-4-14)21-11-15-18-16(24-20(15)26)5-6-17-19(18)30-12-22-17/h1-6,11-12,15,23,25H,7-10H2,(H,24,26)
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n/an/a 0.540n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 0.560n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HIV1 HXB2 gp120-mediated viral infusion into HEK293 cells after 24 hrs by luciferase reporter gene assay

Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced response treated 30 mins before agonist challenge...

Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7753
PNG
(N-methyl-4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyc...)
Show SMILES COCCOCCOCCOCCN(C)S(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12 |w:25.26|
Show InChI InChI=1S/C26H32N4O7S2/c1-30(9-10-35-13-14-37-16-15-36-12-11-34-2)39(32,33)20-5-3-19(4-6-20)27-17-21-24-22(29-26(21)31)7-8-23-25(24)38-18-28-23/h3-8,17-18,21H,9-16H2,1-2H3,(H,29,31)
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced response treated before agonist challenge measure...

Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7692
PNG
(4-[N -(4-Isobutyl-2-oxo-1,2-dihydro-indol-3-yliden...)
Show SMILES CC(C)Cc1cccc2NC(=O)C(=NNc3ccc(cc3)S(N)(=O)=O)c12 |w:13.13|
Show InChI InChI=1S/C18H20N4O3S/c1-11(2)10-12-4-3-5-15-16(12)17(18(23)20-15)22-21-13-6-8-14(9-7-13)26(19,24)25/h3-9,11,21H,10H2,1-2H3,(H2,19,24,25)(H,20,22,23)
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n/an/a 1.20n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7746
PNG
(4-({[(3Z)-4-oxo-5,10-diazatricyclo[7.4.0.0^{2,6}]t...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=Cc1c2c(ccc3[nH]cccc23)[nH]c1=O |w:11.12|
Show InChI InChI=1S/C18H14N4O3S/c19-26(24,25)12-5-3-11(4-6-12)21-10-14-17-13-2-1-9-20-15(13)7-8-16(17)22-18(14)23/h1-10,20H,(H,22,23)(H2,19,24,25)
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GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7693
PNG
(4-{2-[(3Z)-4-(2-methylprop-1-en-1-yl)-2-oxo-2,3-di...)
Show SMILES [#6]\[#6](-[#6])=[#6]\c1cccc2-[#7]-[#6](=O)-[#6](=[#7]-[#7]-c3ccc(cc3)S([#7])(=O)=O)-c12 |w:13.13|
Show InChI InChI=1S/C18H18N4O3S/c1-11(2)10-12-4-3-5-15-16(12)17(18(23)20-15)22-21-13-6-8-14(9-7-13)26(19,24)25/h3-10,21H,1-2H3,(H2,19,24,25)(H,20,22,23)
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GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7745
PNG
(4-[N -2-Oxo-2,3-dihydropyrrolo[3,2-f]quinolin-1-yl...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=Nc1c2c(ccc3[nH]cccc23)[nH]c1=O |w:11.12|
Show InChI InChI=1S/C17H13N5O3S/c18-26(24,25)11-5-3-10(4-6-11)21-22-16-15-12-2-1-9-19-13(12)7-8-14(15)20-17(16)23/h1-9,19H,(H,20,23)(H2,18,24,25)
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n/an/a 1.60n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331659
PNG
(CHEMBL1288663 | N-tert-butyl-4-chloro-5-(4-(2-(4-(...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(C(=O)NCc3ccc(cc3)C#N)c3cccc(F)c3)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C44H48ClF3N6O4S/c1-43(2,3)51-59(57,58)40-26-37(38(45)27-39(40)48)41(55)53-22-17-44(18-23-53,32-6-4-7-33(46)24-32)16-21-52-19-14-35(15-20-52)54(36-9-5-8-34(47)25-36)42(56)50-29-31-12-10-30(28-49)11-13-31/h4-13,24-27,35,51H,14-23,29H2,1-3H3,(H,50,56)
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n/an/a 1.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7727
PNG
((3Z)-N-[(2,6-dimethoxyphenyl)methyl]-2-oxo-3-[2-(4...)
Show SMILES COc1cccc(OC)c1CNC(=O)c1ccc2NC(=O)C(=NNc3ccc(cc3)S(N)(=O)=O)c2c1 |w:22.23|
Show InChI InChI=1S/C24H23N5O6S/c1-34-20-4-3-5-21(35-2)18(20)13-26-23(30)14-6-11-19-17(12-14)22(24(31)27-19)29-28-15-7-9-16(10-8-15)36(25,32)33/h3-12,28H,13H2,1-2H3,(H,26,30)(H2,25,32,33)(H,27,29,31)
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n/an/a 1.70n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 1.71n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HIV1 HXB2 gp120-mediated viral infusion into HEK293 cells after 24 hrs by luciferase reporter gene assay in presence of 45 mg/ml human ...

Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7719
PNG
(4-({[(3Z)-5-(3-methylbutanoyl)-2-oxo-2,3-dihydro-1...)
Show SMILES CC(C)CC(=O)c1ccc2NC(=O)C(C=Nc3ccc(cc3)S(N)(=O)=O)c2c1 |w:14.13|
Show InChI InChI=1S/C20H21N3O4S/c1-12(2)9-19(24)13-3-8-18-16(10-13)17(20(25)23-18)11-22-14-4-6-15(7-5-14)28(21,26)27/h3-8,10-12,17H,9H2,1-2H3,(H,23,25)(H2,21,26,27)
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n/an/a 1.90n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 1.97n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HIV1 HXB2 gp120-mediated viral infusion into HEK293 cells after 24 hrs by luciferase reporter gene assay in presence of alpha-acid glyc...

Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 1.99n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HIV1 HXB2 gp120-mediated viral infusion into HEK293 cells after 24 hrs by luciferase reporter gene assay in presence of 1 mg/ml alpha-a...

Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7688
PNG
(4-({1-[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-2,3-dihydro-...)
Show SMILES CC(=Nc1ccc(cc1)S(N)(=O)=O)C1C(=O)Nc2ccc(cc12)-c1cnco1 |w:2.2|
Show InChI InChI=1S/C19H16N4O4S/c1-11(22-13-3-5-14(6-4-13)28(20,25)26)18-15-8-12(17-9-21-10-27-17)2-7-16(15)23-19(18)24/h2-10,18H,1H3,(H,23,24)(H2,20,25,26)
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7725
PNG
((3Z)-2-oxo-N-(pyridin-3-ylmethyl)-3-[2-(4-sulfamoy...)
Show SMILES NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(cc23)C(=O)NCc2cccnc2)cc1 |w:9.8|
Show InChI InChI=1S/C21H18N6O4S/c22-32(30,31)16-6-4-15(5-7-16)26-27-19-17-10-14(3-8-18(17)25-21(19)29)20(28)24-12-13-2-1-9-23-11-13/h1-11,26H,12H2,(H,24,28)(H2,22,30,31)(H,25,27,29)
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n/an/a 2.10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7717
PNG
(Oxindole-Based Inhibitor 53 | methyl (3Z)-2-oxo-3-...)
Show SMILES COC(=O)c1ccc2NC(=O)C(C=Nc3ccc(cc3)S(N)(=O)=O)c2c1 |w:12.11|
Show InChI InChI=1S/C17H15N3O5S/c1-25-17(22)10-2-7-15-13(8-10)14(16(21)20-15)9-19-11-3-5-12(6-4-11)26(18,23)24/h2-9,14H,1H3,(H,20,21)(H2,18,23,24)
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n/an/a 2.10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
C-X-C chemokine receptor type 4


(Mus musculus)		BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR4 expressed in human U2OS cells assessed as inhibition of SDF1-induced increase in intracellular calcium level by FL...

Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7741
PNG
(4-[N -(1-Chloro-7-oxo-6,7-dihydro-3H-pyrrolo[3,2-e...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=Nc1c2c(ccc3[nH][nH]c(Cl)c23)[nH]c1=O |w:11.12|
Show InChI InChI=1S/C15H11ClN6O3S/c16-14-12-10(20-22-14)6-5-9-11(12)13(15(23)18-9)21-19-7-1-3-8(4-2-7)26(17,24)25/h1-6,20,22H,(H,18,23)(H2,17,24,25)
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n/an/a 2.20n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7686
PNG
(4-[1-(5-Oxazol-5-yl-2-oxo-1,2-dihydro-indol-3-ylid...)
Show SMILES NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(cc23)-c2cnco2)cc1 |w:9.8|
Show InChI InChI=1S/C17H13N5O4S/c18-27(24,25)12-4-2-11(3-5-12)21-22-16-13-7-10(15-8-19-9-26-15)1-6-14(13)20-17(16)23/h1-9,21H,(H2,18,24,25)(H,20,22,23)
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n/an/a 2.30n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 2.41n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced increase in intracellular calcium level treated 1...

Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7691
PNG
(4-[N¢-(4-Isopropyl-2-oxo-1,2-dihydro-indol-3-ylid...)
Show SMILES CC(C)c1cccc2NC(=O)C(=NNc3ccc(cc3)S(N)(=O)=O)c12 |w:12.12|
Show InChI InChI=1S/C17H18N4O3S/c1-10(2)13-4-3-5-14-15(13)16(17(22)19-14)21-20-11-6-8-12(9-7-11)25(18,23)24/h3-10,20H,1-2H3,(H2,18,23,24)(H,19,21,22)
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n/an/a 2.5n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7687
PNG
(4-({[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-2,3-dihydro-1H...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc(cc12)-c1cnco1 |w:11.12|
Show InChI InChI=1S/C18H14N4O4S/c19-27(24,25)13-4-2-12(3-5-13)21-8-15-14-7-11(17-9-20-10-26-17)1-6-16(14)22-18(15)23/h1-10,15H,(H,22,23)(H2,19,24,25)
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n/an/a 2.5n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331658
PNG
(CHEMBL1288924 | N-tert-butyl-5-(4-(2-(4-(1-butyl-3...)
Show SMILES CCCCN(C1CCN(CCC2(CCN(CC2)C(=O)c2cc(c(F)cc2Cl)S(=O)(=O)NC(C)(C)C)c2cccc(F)c2)CC1)C(=O)NCc1ccc(cc1)C#N
Show InChI InChI=1S/C42H53ClF2N6O4S/c1-5-6-19-51(40(53)47-29-31-12-10-30(28-46)11-13-31)34-14-20-49(21-15-34)22-16-42(32-8-7-9-33(44)25-32)17-23-50(24-18-42)39(52)35-26-38(37(45)27-36(35)43)56(54,55)48-41(2,3)4/h7-13,25-27,34,48H,5-6,14-24,29H2,1-4H3,(H,47,53)
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n/an/a 2.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM7720
PNG
((3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazin-1-ylid...)
Show SMILES NC(=O)c1ccc2NC(=O)C(=NNc3ccc(cc3)S(N)(=O)=O)c2c1 |w:11.11|
Show InChI InChI=1S/C15H13N5O4S/c16-14(21)8-1-6-12-11(7-8)13(15(22)18-12)20-19-9-2-4-10(5-3-9)25(17,23)24/h1-7,19H,(H2,16,21)(H2,17,23,24)(H,18,20,22)
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n/an/a 2.80n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7744
PNG
(4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12 |w:11.12|
Show InChI InChI=1S/C16H12N4O3S2/c17-25(22,23)10-3-1-9(2-4-10)18-7-11-14-12(20-16(11)21)5-6-13-15(14)24-8-19-13/h1-8,11H,(H,20,21)(H2,17,22,23)
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n/an/a 2.80n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7718
PNG
(2-methylpropyl (3Z)-2-oxo-3-{[(4-sulfamoylphenyl)a...)
Show SMILES CC(C)COC(=O)c1ccc2NC(=O)C(C=Nc3ccc(cc3)S(N)(=O)=O)c2c1 |w:15.14|
Show InChI InChI=1S/C20H21N3O5S/c1-12(2)11-28-20(25)13-3-8-18-16(9-13)17(19(24)23-18)10-22-14-4-6-15(7-5-14)29(21,26)27/h3-10,12,17H,11H2,1-2H3,(H,23,24)(H2,21,26,27)
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7760
PNG
(3-{[4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7....)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12 |w:14.15|
Show InChI InChI=1S/C17H14N6O3S2/c18-17(19)23-28(25,26)10-3-1-9(2-4-10)20-7-11-14-12(22-16(11)24)5-6-13-15(14)27-8-21-13/h1-8,11H,(H,22,24)(H4,18,19,23)
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n/an/a 3.30n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331651
PNG
(CHEMBL1288917 | N-allyl-N-(1-(2-(1-(5-(N-tert-buty...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)Cc3ccc(cc3)C(F)(F)F)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C41H48ClF5N4O4S/c1-5-18-51(37(52)24-28-9-11-29(12-10-28)41(45,46)47)32-13-19-49(20-14-32)21-15-40(30-7-6-8-31(43)25-30)16-22-50(23-17-40)38(53)33-26-36(35(44)27-34(33)42)56(54,55)48-39(2,3)4/h5-12,25-27,32,48H,1,13-24H2,2-4H3
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n/an/a 3.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 3.36n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced response treated before agonist challenge measure...

Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7695
PNG
(4-{2-[(3Z)-2-oxo-4-(propan-2-yloxy)-2,3-dihydro-1H...)
Show SMILES CC(C)Oc1cccc2NC(=O)C(=NNc3ccc(cc3)S(N)(=O)=O)c12 |w:13.13|
Show InChI InChI=1S/C17H18N4O4S/c1-10(2)25-14-5-3-4-13-15(14)16(17(22)19-13)21-20-11-6-8-12(9-7-11)26(18,23)24/h3-10,20H,1-2H3,(H2,18,23,24)(H,19,21,22)
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n/an/a 3.40n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7750
PNG
(N-[2-(1H-Imidazol-5-yl)ethyl]-4-{[(7-oxo-6,7-dihyd...)
Show SMILES O=C1Nc2ccc3ncsc3c2C1C=Nc1ccc(cc1)S(=O)(=O)NCCc1cnc[nH]1 |w:13.15|
Show InChI InChI=1S/C21H18N6O3S2/c28-21-16(19-17(27-21)5-6-18-20(19)31-12-25-18)10-23-13-1-3-15(4-2-13)32(29,30)26-8-7-14-9-22-11-24-14/h1-6,9-12,16,26H,7-8H2,(H,22,24)(H,27,28)
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n/an/a 3.60n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331646
PNG
(5-(4-(2-(4-(1-allyl-3-(4-cyanobenzyl)ureido)piperi...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)NCc3ccc(cc3)C#N)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C41H49ClF2N6O4S/c1-5-18-50(39(52)46-28-30-11-9-29(27-45)10-12-30)33-13-19-48(20-14-33)21-15-41(31-7-6-8-32(43)24-31)16-22-49(23-17-41)38(51)34-25-37(36(44)26-35(34)42)55(53,54)47-40(2,3)4/h5-12,24-26,33,47H,1,13-23,28H2,2-4H3,(H,46,52)
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n/an/a 3.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331646
PNG
(5-(4-(2-(4-(1-allyl-3-(4-cyanobenzyl)ureido)piperi...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)NCc3ccc(cc3)C#N)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C41H49ClF2N6O4S/c1-5-18-50(39(52)46-28-30-11-9-29(27-45)10-12-30)33-13-19-48(20-14-33)21-15-41(31-7-6-8-32(43)24-31)16-22-49(23-17-41)38(51)34-25-37(36(44)26-35(34)42)55(53,54)47-40(2,3)4/h5-12,24-26,33,47H,1,13-23,28H2,2-4H3,(H,46,52)
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n/an/a 3.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7754
PNG
(4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES O=C1Nc2ccc3ncsc3c2C1C=Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1 |w:13.15|
Show InChI InChI=1S/C22H16N4O3S2/c27-22-17(20-18(25-22)10-11-19-21(20)30-13-24-19)12-23-14-6-8-16(9-7-14)31(28,29)26-15-4-2-1-3-5-15/h1-13,17,26H,(H,25,27)
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n/an/a 4.30n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
C-X-C chemokine receptor type 4


(Rattus norvegicus (Rat))		BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 4.30n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at rat CXCR4 expressed in human U2OS cells assessed as inhibition of SDF1-induced increase in intracellular calcium level by FLIP...

Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7720
PNG
((3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazin-1-ylid...)
Show SMILES NC(=O)c1ccc2NC(=O)C(=NNc3ccc(cc3)S(N)(=O)=O)c2c1 |w:11.11|
Show InChI InChI=1S/C15H13N5O4S/c16-14(21)8-1-6-12-11(7-8)13(15(22)18-12)20-19-9-2-4-10(5-3-9)25(17,23)24/h1-7,19H,(H2,16,21)(H2,17,23,24)(H,18,20,22)
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n/an/a 4.5n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7752
PNG
(4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES COCCOCCOCCOCCNS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12 |w:24.25|
Show InChI InChI=1S/C25H30N4O7S2/c1-33-10-11-35-14-15-36-13-12-34-9-8-28-38(31,32)19-4-2-18(3-5-19)26-16-20-23-21(29-25(20)30)6-7-22-24(23)37-17-27-22/h2-7,16-17,20,28H,8-15H2,1H3,(H,29,30)
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n/an/a 4.5n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331638
PNG
(4-(methylsulfonyl)benzyl allyl(1-(2-(1-(5-(N-tert-...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)OCc3ccc(cc3)S(C)(=O)=O)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C41H51ClF2N4O7S2/c1-6-19-48(39(50)55-28-29-10-12-33(13-11-29)56(5,51)52)32-14-20-46(21-15-32)22-16-41(30-8-7-9-31(43)25-30)17-23-47(24-18-41)38(49)34-26-37(36(44)27-35(34)42)57(53,54)45-40(2,3)4/h6-13,25-27,32,45H,1,14-24,28H2,2-5H3
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n/an/a 4.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50331639
PNG
(4-cyanobenzyl allyl(1-(2-(1-(5-(N-tert-butylsulfam...)
Show SMILES CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(CC=C)C(=O)OCc3ccc(cc3)C#N)(CC2)c2cccc(F)c2)c(Cl)cc1F
Show InChI InChI=1S/C41H48ClF2N5O5S/c1-5-18-49(39(51)54-28-30-11-9-29(27-45)10-12-30)33-13-19-47(20-14-33)21-15-41(31-7-6-8-32(43)24-31)16-22-48(23-17-41)38(50)34-25-37(36(44)26-35(34)42)55(52,53)46-40(2,3)4/h5-12,24-26,33,46H,1,13-23,28H2,2-4H3
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n/an/a 4.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection

Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
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