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Compile Data Set for Download or QSAR

Found 427 hits with Last Name = 'heilek' and Initial = 'g'   
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
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50305799
PNG
(5-((3aR,6aS)-5-(2-(1-(3,3-difluorocyclobutanecarbo...)
Show SMILES Cc1cc(nc(C)c1C(=O)N1C[C@@H]2CN(CCC3(CN(C3)C(=O)C3CC(F)(F)C3)c3ccccc3)C[C@@H]2C1)C#N |r|
Show InChI InChI=1S/C31H35F2N5O2/c1-20-10-26(13-34)35-21(2)27(20)29(40)37-16-23-14-36(15-24(23)17-37)9-8-30(25-6-4-3-5-7-25)18-38(19-30)28(39)22-11-31(32,33)12-22/h3-7,10,22-24H,8-9,11-12,14-19H2,1-2H3/t23-,24+
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n/an/a 1n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR5 by cell-cell fusion assay

Bioorg Med Chem Lett 20: 704-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.072
BindingDB Entry DOI: 10.7270/Q22R3RSC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50329256
PNG
(4,6-dimethyl-5-((3aR,6aS)-5-(3-(1-(methylsulfonyl)...)
Show SMILES Cc1cc(nc(C)c1C(=O)N1C[C@@H]2CN(CCC(C3CCN(CC3)S(C)(=O)=O)c3ccccc3)C[C@@H]2C1)C#N |r|
Show InChI InChI=1S/C30H39N5O3S/c1-21-15-27(16-31)32-22(2)29(21)30(36)34-19-25-17-33(18-26(25)20-34)12-11-28(23-7-5-4-6-8-23)24-9-13-35(14-10-24)39(3,37)38/h4-8,15,24-26,28H,9-14,17-20H2,1-3H3/t25-,26+,28?
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n/an/a 1.20n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of CCR5 by cell-cell fusion inhibition assay

Bioorg Med Chem Lett 20: 6802-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.118
BindingDB Entry DOI: 10.7270/Q29G5N1F
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50334986
PNG
(4,4-Difluoro-cyclohexanecarboxylic acid {(S)-3-[(1...)
Show SMILES CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:17:16:9.15.10:13.12|
Show InChI InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Displacement of [128I]RANTES from human CCR5 receptor coexpressed with Galphai6 in CHO cells after 2 hrs by scintillation counting

Bioorg Med Chem Lett 20: 1674-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.080
BindingDB Entry DOI: 10.7270/Q23B6131
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50305800
PNG
(((3aR,6aS)-5-(2-(1-(4,4-difluorocyclohexanecarbony...)
Show SMILES Cc1cc(nc(C)c1C(=O)N1C[C@@H]2CN(CCC3(CN(C3)C(=O)C3CCC(F)(F)CC3)c3ccccc3)C[C@@H]2C1)C(F)(F)F |r|
Show InChI InChI=1S/C33H39F5N4O2/c1-21-14-27(33(36,37)38)39-22(2)28(21)30(44)41-17-24-15-40(16-25(24)18-41)13-12-31(26-6-4-3-5-7-26)19-42(20-31)29(43)23-8-10-32(34,35)11-9-23/h3-7,14,23-25H,8-13,15-20H2,1-2H3/t24-,25+
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n/an/a 2n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR5 by cell-cell fusion assay

Bioorg Med Chem Lett 20: 704-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.072
BindingDB Entry DOI: 10.7270/Q22R3RSC
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27614
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin...)
Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
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n/an/a 3n/a 1n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27615
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-b]pyrazin-3...)
Show SMILES Fc1c(Cc2n[nH]c3nccnc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C19H10BrClFN5O/c20-14-2-1-11(7-15-17-19(27-26-15)25-4-3-24-17)16(22)18(14)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
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n/an/a 3n/a>25n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C]


(Human immunodeficiency virus type 1)		BDBM27614
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin...)
Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
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n/an/a 3n/a 4n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50305801
PNG
(((3aR,6aS)-5-(2-(1-(3,3-difluorocyclobutanecarbony...)
Show SMILES Cc1cc(nc(C)c1C(=O)N1C[C@@H]2CN(CCC3(CN(C3)C(=O)C3CC(F)(F)C3)c3ccccc3)C[C@@H]2C1)C(F)(F)F |r|
Show InChI InChI=1S/C31H35F5N4O2/c1-19-10-25(31(34,35)36)37-20(2)26(19)28(42)39-15-22-13-38(14-23(22)16-39)9-8-29(24-6-4-3-5-7-24)17-40(18-29)27(41)21-11-30(32,33)12-21/h3-7,10,21-23H,8-9,11-18H2,1-2H3/t22-,23+
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n/an/a 3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR5 by cell-cell fusion assay

Bioorg Med Chem Lett 20: 704-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.072
BindingDB Entry DOI: 10.7270/Q22R3RSC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50318447
PNG
(CHEMBL1096764 | N-((S)-3-((3aR,6aS)-5-(2,6-dimethy...)
Show SMILES Cc1cccc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCCCC3)c3ccccc3)C[C@@H]2C1 |r|
Show InChI InChI=1S/C31H41N3O2/c1-22-10-9-11-23(2)29(22)31(36)34-20-26-18-33(19-27(26)21-34)17-16-28(24-12-5-3-6-13-24)32-30(35)25-14-7-4-8-15-25/h3,5-6,9-13,25-28H,4,7-8,14-21H2,1-2H3,(H,32,35)/t26-,27+,28-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay

Bioorg Med Chem Lett 20: 3116-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.095
BindingDB Entry DOI: 10.7270/Q27S7PQ2
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50310739
PNG
((S)-5-butyl-9-(1-(4,6-dimethylpyrimidine-5-carbony...)
Show SMILES CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC11CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C |r|
Show InChI InChI=1S/C31H49N5O4/c1-5-6-7-26-21-35(20-25-8-18-39-19-9-25)29(38)40-31(26)12-16-36(17-13-31)30(4)10-14-34(15-11-30)28(37)27-23(2)32-22-33-24(27)3/h22,25-26H,5-21H2,1-4H3/t26-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Displacement of [128I]-RANTES from CCR5 receptor receptors expressed in CHO cells

Bioorg Med Chem Lett 20: 1830-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.004
BindingDB Entry DOI: 10.7270/Q25Q4W7T
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50318446
PNG
(CHEMBL1096765 | N-((S)-3-((3aR,6aS)-5-(2,6-dimethy...)
Show SMILES Cc1cccc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCC(F)(F)CC3)c3ccccc3)C[C@@H]2C1 |r|
Show InChI InChI=1S/C31H39F2N3O2/c1-21-7-6-8-22(2)28(21)30(38)36-19-25-17-35(18-26(25)20-36)16-13-27(23-9-4-3-5-10-23)34-29(37)24-11-14-31(32,33)15-12-24/h3-10,24-27H,11-20H2,1-2H3,(H,34,37)/t25-,26+,27-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay

Bioorg Med Chem Lett 20: 3116-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.095
BindingDB Entry DOI: 10.7270/Q27S7PQ2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27613
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridin-3...)
Show SMILES Fc1c(Cc2n[nH]c3cnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C20H11BrClFN4O/c21-16-2-1-12(7-17-15-3-4-25-10-18(15)27-26-17)19(23)20(16)28-14-6-11(9-24)5-13(22)8-14/h1-6,8,10H,7H2,(H,26,27)
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n/an/a 5n/a 2n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50305794
PNG
(((3aR,6aS)-5-(2-(1-(4,4-difluorocyclohexanecarbony...)
Show SMILES Cc1nc(nc(C)c1C(=O)N1C[C@@H]2CN(CCC3(CN(C3)C(=O)C3CCC(F)(F)CC3)c3ccccc3)C[C@@H]2C1)C(F)(F)F |r|
Show InChI InChI=1S/C32H38F5N5O2/c1-20-26(21(2)39-29(38-20)32(35,36)37)28(44)41-16-23-14-40(15-24(23)17-41)13-12-30(25-6-4-3-5-7-25)18-42(19-30)27(43)22-8-10-31(33,34)11-9-22/h3-7,22-24H,8-19H2,1-2H3/t23-,24+
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n/an/a 5n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR5 by cell-cell fusion assay

Bioorg Med Chem Lett 20: 704-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.072
BindingDB Entry DOI: 10.7270/Q22R3RSC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50312846
PNG
(CHEMBL1087535 | N-((S)-3-((1R,3S,5S)-3-(3,5-dimeth...)
Show SMILES Cc1nnc(C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CC(F)(F)C1)c1cccc(F)c1 |r,THB:15:14:13.7.8:11.10|
Show InChI InChI=1S/C25H32F3N5O/c1-15-30-31-16(2)33(15)22-11-20-6-7-21(12-22)32(20)9-8-23(17-4-3-5-19(26)10-17)29-24(34)18-13-25(27,28)14-18/h3-5,10,18,20-23H,6-9,11-14H2,1-2H3,(H,29,34)/t20-,21+,22+,23-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Displacement of [128I]RANTES from human CCR5 receptor coexpressed with Galphai6 in CHO cells after 2 hrs by scintillation counting

Bioorg Med Chem Lett 20: 1674-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.080
BindingDB Entry DOI: 10.7270/Q23B6131
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50312848
PNG
(CHEMBL1087153 | N-((S)-3-((1R,3S,5S)-3-(3,5-dimeth...)
Show SMILES Cc1nnc(C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccc(F)c1 |r,THB:15:14:13.7.8:11.10|
Show InChI InChI=1S/C27H36F3N5O/c1-17-32-33-18(2)35(17)24-15-22-6-7-23(16-24)34(22)13-10-25(20-4-3-5-21(28)14-20)31-26(36)19-8-11-27(29,30)12-9-19/h3-5,14,19,22-25H,6-13,15-16H2,1-2H3,(H,31,36)/t22-,23+,24+,25-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Displacement of [128I]RANTES from human CCR5 receptor coexpressed with Galphai6 in CHO cells after 2 hrs by scintillation counting

Bioorg Med Chem Lett 20: 1674-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.080
BindingDB Entry DOI: 10.7270/Q23B6131
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50319434
PNG
((R)-3-(1'-(4,6-dimethylpyrimidine-5-carbonyl)-4'-m...)
Show SMILES CCO[C@H]1CC[C@H](CN2C[C@H](N(C3CCN(CC3)C3(C)CCN(CC3)C(=O)c3c(C)ncnc3C)C2=O)c2ccccc2)CC1 |r,wU:10.40,6.6,wD:3.2,(13.9,-8.06,;13.92,-6.52,;15.26,-5.76,;15.27,-4.22,;16.61,-3.46,;16.63,-1.92,;15.29,-1.14,;15.3,.4,;16.64,1.16,;16.57,2.7,;18.01,3.24,;18.97,2.04,;20.51,2.11,;21.23,3.48,;22.77,3.56,;23.6,2.25,;22.89,.87,;21.34,.81,;25.13,2.32,;24.35,3.65,;25.96,1.01,;27.49,1.07,;28.21,2.44,;27.38,3.74,;25.84,3.68,;29.75,2.5,;30.46,3.86,;30.57,1.19,;32.1,1.26,;32.81,2.63,;32.92,-.04,;32.21,-1.41,;30.67,-1.47,;29.85,-.17,;28.31,-.22,;18.12,.75,;18.67,-.69,;18.79,4.57,;20.33,4.56,;21.11,5.89,;20.34,7.22,;18.8,7.23,;18.03,5.9,;13.96,-1.9,;13.95,-3.44,)|
Show InChI InChI=1S/C36H52N6O3/c1-5-45-31-13-11-28(12-14-31)23-40-24-32(29-9-7-6-8-10-29)42(35(40)44)30-15-19-41(20-16-30)36(4)17-21-39(22-18-36)34(43)33-26(2)37-25-38-27(33)3/h6-10,25,28,30-32H,5,11-24H2,1-4H3/t28-,31-,32-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay

Bioorg Med Chem Lett 20: 3219-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50312852
PNG
(CHEMBL1081476 | Exo-N-((S)-3-(5-(3,5-dimethyl-4H-1...)
Show SMILES Cc1nnc(C)n1[C@@H]1C[C@H]2CN(CC[C@H](NC(=O)C3CC(F)(F)C3)c3cccc(F)c3)C[C@H]2C1 |r|
Show InChI InChI=1S/C25H32F3N5O/c1-15-30-31-16(2)33(15)22-9-18-13-32(14-19(18)10-22)7-6-23(17-4-3-5-21(26)8-17)29-24(34)20-11-25(27,28)12-20/h3-5,8,18-20,22-23H,6-7,9-14H2,1-2H3,(H,29,34)/t18-,19+,22+,23-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Displacement of [128I]RANTES from human CCR5 receptor coexpressed with Galphai6 in CHO cells after 2 hrs by scintillation counting

Bioorg Med Chem Lett 20: 1674-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.080
BindingDB Entry DOI: 10.7270/Q23B6131
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50312850
PNG
(CHEMBL1082191 | Endo-N-((S)-3-(5-(3,5-dimethyl-4H-...)
Show SMILES Cc1nnc(C)n1[C@H]1C[C@H]2CN(CC[C@H](NC(=O)C3CC(F)(F)C3)c3cccc(F)c3)C[C@H]2C1 |r|
Show InChI InChI=1S/C25H32F3N5O/c1-15-30-31-16(2)33(15)22-9-18-13-32(14-19(18)10-22)7-6-23(17-4-3-5-21(26)8-17)29-24(34)20-11-25(27,28)12-20/h3-5,8,18-20,22-23H,6-7,9-14H2,1-2H3,(H,29,34)/t18-,19+,22-,23-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Displacement of [128I]RANTES from human CCR5 receptor coexpressed with Galphai6 in CHO cells after 2 hrs by scintillation counting

Bioorg Med Chem Lett 20: 1674-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.080
BindingDB Entry DOI: 10.7270/Q23B6131
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50115528
PNG
((Z)-(4-((4-bromophenyl)(ethoxyimino)methyl)-4'-met...)
Show SMILES CCO\N=C(\C1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C)c1ccc(Br)cc1
Show InChI InChI=1S/C29H38BrN3O2/c1-5-35-31-27(23-9-11-25(30)12-10-23)24-13-17-33(18-14-24)29(4)15-19-32(20-16-29)28(34)26-21(2)7-6-8-22(26)3/h6-12,24H,5,13-20H2,1-4H3/b31-27+
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n/an/a 6n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay

Bioorg Med Chem Lett 20: 3116-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.095
BindingDB Entry DOI: 10.7270/Q27S7PQ2
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50318439
PNG
(CHEMBL1097815 | N-((S)-3-((3aR,6aS)-5-(4-fluoro-2,...)
Show SMILES Cc1cc(F)cc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 |r|
Show InChI InChI=1S/C30H38FN3O2/c1-20-14-26(31)15-21(2)28(20)30(36)34-18-24-16-33(17-25(24)19-34)13-12-27(22-8-4-3-5-9-22)32-29(35)23-10-6-7-11-23/h3-5,8-9,14-15,23-25,27H,6-7,10-13,16-19H2,1-2H3,(H,32,35)/t24-,25+,27-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay

Bioorg Med Chem Lett 20: 3116-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.095
BindingDB Entry DOI: 10.7270/Q27S7PQ2
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50318451
PNG
(CHEMBL1096445 | N-((S)-3-((3aR,6aS)-5-(2,6-dimethy...)
Show SMILES Cc1cccc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 |r|
Show InChI InChI=1S/C30H39N3O2/c1-21-9-8-10-22(2)28(21)30(35)33-19-25-17-32(18-26(25)20-33)16-15-27(23-11-4-3-5-12-23)31-29(34)24-13-6-7-14-24/h3-5,8-12,24-27H,6-7,13-20H2,1-2H3,(H,31,34)/t25-,26+,27-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay

Bioorg Med Chem Lett 20: 3116-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.095
BindingDB Entry DOI: 10.7270/Q27S7PQ2
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)		BDBM50482847
PNG
(CHEMBL1258135)
Show SMILES Cc1cnc(NC2CCN(CC2)c2cccc(c2)C(N)=O)nc1Oc1c(C)cc(cc1Cl)C#N
Show InChI InChI=1S/C25H25ClN6O2/c1-15-10-17(13-27)11-21(26)22(15)34-24-16(2)14-29-25(31-24)30-19-6-8-32(9-7-19)20-5-3-4-18(12-20)23(28)33/h3-5,10-12,14,19H,6-9H2,1-2H3,(H2,28,33)(H,29,30,31)
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n/an/a 6n/an/an/an/an/an/a



Roche R&D Center China

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay

Bioorg Med Chem Lett 20: 6020-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.068
BindingDB Entry DOI: 10.7270/Q2T72M88
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)		BDBM50482849
PNG
(CHEMBL1258364)
Show SMILES Cc1cc(cc(F)c1Oc1nc(NC2CCN(CC2)c2cccc(c2)C(N)=O)ncc1Br)C#N
Show InChI InChI=1S/C24H22BrFN6O2/c1-14-9-15(12-27)10-20(26)21(14)34-23-19(25)13-29-24(31-23)30-17-5-7-32(8-6-17)18-4-2-3-16(11-18)22(28)33/h2-4,9-11,13,17H,5-8H2,1H3,(H2,28,33)(H,29,30,31)
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n/an/a 6n/an/an/an/an/an/a



Roche R&D Center China

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay

Bioorg Med Chem Lett 20: 6020-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.068
BindingDB Entry DOI: 10.7270/Q2T72M88
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50482849
PNG
(CHEMBL1258364)
Show SMILES Cc1cc(cc(F)c1Oc1nc(NC2CCN(CC2)c2cccc(c2)C(N)=O)ncc1Br)C#N
Show InChI InChI=1S/C24H22BrFN6O2/c1-14-9-15(12-27)10-20(26)21(14)34-23-19(25)13-29-24(31-23)30-17-5-7-32(8-6-17)18-4-2-3-16(11-18)22(28)33/h2-4,9-11,13,17H,5-8H2,1H3,(H2,28,33)(H,29,30,31)
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n/an/a 6n/an/an/an/an/an/a



Roche R&D Center China

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay

Bioorg Med Chem Lett 20: 6020-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.068
BindingDB Entry DOI: 10.7270/Q2T72M88
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50482847
PNG
(CHEMBL1258135)
Show SMILES Cc1cnc(NC2CCN(CC2)c2cccc(c2)C(N)=O)nc1Oc1c(C)cc(cc1Cl)C#N
Show InChI InChI=1S/C25H25ClN6O2/c1-15-10-17(13-27)11-21(26)22(15)34-24-16(2)14-29-25(31-24)30-19-6-8-32(9-7-19)20-5-3-4-18(12-20)23(28)33/h3-5,10-12,14,19H,6-9H2,1-2H3,(H2,28,33)(H,29,30,31)
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n/an/a 6n/an/an/an/an/an/a



Roche R&D Center China

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay

Bioorg Med Chem Lett 20: 6020-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.068
BindingDB Entry DOI: 10.7270/Q2T72M88
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50310731
PNG
(4-butyl-3-(cyclohexylmethyl)-8-(1-(4,6-dimethylpyr...)
Show SMILES CCCCC1N(CC2CCCCC2)C(=O)OC11CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C
Show InChI InChI=1S/C31H49N5O3/c1-5-6-12-26-31(39-29(38)36(26)21-25-10-8-7-9-11-25)15-19-35(20-16-31)30(4)13-17-34(18-14-30)28(37)27-23(2)32-22-33-24(27)3/h22,25-26H,5-21H2,1-4H3
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n/an/a 7n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR5 receptor cotransfected with Galphai6 in CHO cells

Bioorg Med Chem Lett 19: 5401-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.122
BindingDB Entry DOI: 10.7270/Q25H7GD5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50312845
PNG
(CHEMBL1087534 | N-((S)-3-((1R,3S,5S)-3-(3,5-dimeth...)
Show SMILES Cc1nnc(C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCOC1)c1cccc(F)c1 |r,THB:15:14:13.7.8:11.10|
Show InChI InChI=1S/C25H34FN5O2/c1-16-28-29-17(2)31(16)23-13-21-6-7-22(14-23)30(21)10-8-24(18-4-3-5-20(26)12-18)27-25(32)19-9-11-33-15-19/h3-5,12,19,21-24H,6-11,13-15H2,1-2H3,(H,27,32)/t19?,21-,22+,23+,24-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Displacement of [128I]RANTES from human CCR5 receptor coexpressed with Galphai6 in CHO cells after 2 hrs by scintillation counting

Bioorg Med Chem Lett 20: 1674-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.080
BindingDB Entry DOI: 10.7270/Q23B6131
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50318436
PNG
(CHEMBL1097169 | N-((S)-3-((3aR,6aS)-5-(2,4-dimethy...)
Show SMILES Cc1ccnc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 |r|
Show InChI InChI=1S/C29H38N4O2/c1-20-12-14-30-21(2)27(20)29(35)33-18-24-16-32(17-25(24)19-33)15-13-26(22-8-4-3-5-9-22)31-28(34)23-10-6-7-11-23/h3-5,8-9,12,14,23-26H,6-7,10-11,13,15-19H2,1-2H3,(H,31,34)/t24-,25+,26-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay

Bioorg Med Chem Lett 20: 3116-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.095
BindingDB Entry DOI: 10.7270/Q27S7PQ2
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50318448
PNG
(CHEMBL1096768 | N-((S)-3-((3aR,6aS)-5-(2,6-dimethy...)
Show SMILES Cc1cccc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)C[C@@H]2C1 |r|
Show InChI InChI=1S/C29H37N3O2/c1-20-8-6-9-21(2)27(20)29(34)32-18-24-16-31(17-25(24)19-32)15-14-26(22-10-4-3-5-11-22)30-28(33)23-12-7-13-23/h3-6,8-11,23-26H,7,12-19H2,1-2H3,(H,30,33)/t24-,25+,26-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay

Bioorg Med Chem Lett 20: 3116-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.095
BindingDB Entry DOI: 10.7270/Q27S7PQ2
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50482853
PNG
(CHEMBL1258814)
Show SMILES Cc1cc(cc(C)c1Oc1ccnc(NC2CCN(CC2)c2cccc(c2)C(N)=O)n1)C#N
Show InChI InChI=1S/C25H26N6O2/c1-16-12-18(15-26)13-17(2)23(16)33-22-6-9-28-25(30-22)29-20-7-10-31(11-8-20)21-5-3-4-19(14-21)24(27)32/h3-6,9,12-14,20H,7-8,10-11H2,1-2H3,(H2,27,32)(H,28,29,30)
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n/an/a 7n/an/an/an/an/an/a



Roche R&D Center China

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay

Bioorg Med Chem Lett 20: 6020-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.068
BindingDB Entry DOI: 10.7270/Q2T72M88
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27611
PNG
(3-[6-bromo-2-fluoro-3-({6-methyl-7-oxo-1H,6H,7H-py...)
Show SMILES Cn1ccc2c(Cc3ccc(Br)c(Oc4cc(Cl)cc(c4)C#N)c3F)[nH]nc2c1=O
Show InChI InChI=1S/C21H13BrClFN4O2/c1-28-5-4-15-17(26-27-19(15)21(28)29)8-12-2-3-16(22)20(18(12)24)30-14-7-11(10-25)6-13(23)9-14/h2-7,9H,8H2,1H3,(H,26,27)
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n/an/a 8n/a 4n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27612
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-b]pyridin-3...)
Show SMILES Fc1c(Cc2n[nH]c3ncccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C20H11BrClFN4O/c21-16-4-3-12(8-17-15-2-1-5-25-20(15)27-26-17)18(23)19(16)28-14-7-11(10-24)6-13(22)9-14/h1-7,9H,8H2,(H,25,26,27)
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n/an/a 8n/a 1n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50319451
PNG
((R)-3-(1'-(4,6-dimethylpyrimidine-5-carbonyl)-4'-m...)
Show SMILES Cc1ncnc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N1[C@@H](CN(CCC2CCOCC2)C1=O)c1ccccc1 |r|
Show InChI InChI=1S/C34H48N6O3/c1-25-31(26(2)36-24-35-25)32(41)37-19-14-34(3,15-20-37)39-17-10-29(11-18-39)40-30(28-7-5-4-6-8-28)23-38(33(40)42)16-9-27-12-21-43-22-13-27/h4-8,24,27,29-30H,9-23H2,1-3H3/t30-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay

Bioorg Med Chem Lett 20: 3219-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50329255
PNG
(4,6-dimethyl-5-((3aR,6aS)-5-(3-(1-(methylsulfonyl)...)
Show SMILES Cc1cc(=O)oc(C)c1C(=O)N1C[C@@H]2CN(CCC(C3CCN(CC3)S(C)(=O)=O)c3ccccc3)C[C@@H]2C1 |r|
Show InChI InChI=1S/C29H39N3O5S/c1-20-15-27(33)37-21(2)28(20)29(34)31-18-24-16-30(17-25(24)19-31)12-11-26(22-7-5-4-6-8-22)23-9-13-32(14-10-23)38(3,35)36/h4-8,15,23-26H,9-14,16-19H2,1-3H3/t24-,25+,26?
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n/an/a 8n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of CCR5 by cell-cell fusion inhibition assay

Bioorg Med Chem Lett 20: 6802-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.118
BindingDB Entry DOI: 10.7270/Q29G5N1F
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50312843
PNG
(CHEMBL1082202 | Endo-N-((S)-3-(5-(3,5-dimethyl-4H-...)
Show SMILES Cc1nnc(C)n1[C@H]1C[C@H]2CN(CC[C@H](NC(=O)C3CCC(F)(F)CC3)c3cccc(F)c3)C[C@H]2C1 |r|
Show InChI InChI=1S/C27H36F3N5O/c1-17-32-33-18(2)35(17)24-13-21-15-34(16-22(21)14-24)11-8-25(20-4-3-5-23(28)12-20)31-26(36)19-6-9-27(29,30)10-7-19/h3-5,12,19,21-22,24-25H,6-11,13-16H2,1-2H3,(H,31,36)/t21-,22+,24-,25-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Displacement of [128I]RANTES from human CCR5 receptor coexpressed with Galphai6 in CHO cells after 2 hrs by scintillation counting

Bioorg Med Chem Lett 20: 1674-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.080
BindingDB Entry DOI: 10.7270/Q23B6131
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50318445
PNG
(CHEMBL1096766 | N-((S)-3-((3aR,6aS)-5-(2,6-dimethy...)
Show SMILES Cc1cccc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)c3ccccc3)c3ccccc3)C[C@@H]2C1 |r|
Show InChI InChI=1S/C31H35N3O2/c1-22-10-9-11-23(2)29(22)31(36)34-20-26-18-33(19-27(26)21-34)17-16-28(24-12-5-3-6-13-24)32-30(35)25-14-7-4-8-15-25/h3-15,26-28H,16-21H2,1-2H3,(H,32,35)/t26-,27+,28-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay

Bioorg Med Chem Lett 20: 3116-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.095
BindingDB Entry DOI: 10.7270/Q27S7PQ2
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)		BDBM50482845
PNG
(CHEMBL1257905)
Show SMILES Cc1cc(cc(Cl)c1Oc1ccnc(NC2CCN(CC2)c2cccc(c2)C(N)=O)n1)C#N
Show InChI InChI=1S/C24H23ClN6O2/c1-15-11-16(14-26)12-20(25)22(15)33-21-5-8-28-24(30-21)29-18-6-9-31(10-7-18)19-4-2-3-17(13-19)23(27)32/h2-5,8,11-13,18H,6-7,9-10H2,1H3,(H2,27,32)(H,28,29,30)
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n/an/a 8n/an/an/an/an/an/a



Roche R&D Center China

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay

Bioorg Med Chem Lett 20: 6020-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.068
BindingDB Entry DOI: 10.7270/Q2T72M88
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50482845
PNG
(CHEMBL1257905)
Show SMILES Cc1cc(cc(Cl)c1Oc1ccnc(NC2CCN(CC2)c2cccc(c2)C(N)=O)n1)C#N
Show InChI InChI=1S/C24H23ClN6O2/c1-15-11-16(14-26)12-20(25)22(15)33-21-5-8-28-24(30-21)29-18-6-9-31(10-7-18)19-4-2-3-17(13-19)23(27)32/h2-5,8,11-13,18H,6-7,9-10H2,1H3,(H2,27,32)(H,28,29,30)
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n/an/a 8n/an/an/an/an/an/a



Roche R&D Center China

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay

Bioorg Med Chem Lett 20: 6020-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.068
BindingDB Entry DOI: 10.7270/Q2T72M88
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C]


(Human immunodeficiency virus type 1)		BDBM27613
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridin-3...)
Show SMILES Fc1c(Cc2n[nH]c3cnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C20H11BrClFN4O/c21-16-2-1-12(7-17-15-3-4-25-10-18(15)27-26-17)19(23)20(16)28-14-6-11(9-24)5-13(22)8-14/h1-6,8,10H,7H2,(H,26,27)
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n/an/a 9n/a 18n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50318427
PNG
(2-(3,3-difluorocyclobutyl)-N-((S)-3-((3aR,6aS)-5-(...)
Show SMILES Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)CC3CC(F)(F)C3)c3cccc(F)c3)C[C@@H]2C1 |r|
Show InChI InChI=1S/C28H34F3N5O2/c1-17-26(18(2)33-16-32-17)27(38)36-14-21-12-35(13-22(21)15-36)7-6-24(20-4-3-5-23(29)9-20)34-25(37)8-19-10-28(30,31)11-19/h3-5,9,16,19,21-22,24H,6-8,10-15H2,1-2H3,(H,34,37)/t21-,22+,24-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay

Bioorg Med Chem Lett 20: 3116-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.095
BindingDB Entry DOI: 10.7270/Q27S7PQ2
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50318441
PNG
(CHEMBL1096102 | N-((S)-3-((3aR,6aS)-5-(2-chloro-6-...)
Show SMILES Cc1cccc(Cl)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 |r|
Show InChI InChI=1S/C29H36ClN3O2/c1-20-8-7-13-25(30)27(20)29(35)33-18-23-16-32(17-24(23)19-33)15-14-26(21-9-3-2-4-10-21)31-28(34)22-11-5-6-12-22/h2-4,7-10,13,22-24,26H,5-6,11-12,14-19H2,1H3,(H,31,34)/t23-,24+,26-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay

Bioorg Med Chem Lett 20: 3116-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.095
BindingDB Entry DOI: 10.7270/Q27S7PQ2
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50482842
PNG
(CHEMBL1257316)
Show SMILES Cc1cc(cc(C)c1Oc1ccnc(NC2CCN(CC2)c2ccc(Cl)c(c2)C(N)=O)n1)C#N
Show InChI InChI=1S/C25H25ClN6O2/c1-15-11-17(14-27)12-16(2)23(15)34-22-5-8-29-25(31-22)30-18-6-9-32(10-7-18)19-3-4-21(26)20(13-19)24(28)33/h3-5,8,11-13,18H,6-7,9-10H2,1-2H3,(H2,28,33)(H,29,30,31)
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n/an/a 9n/an/an/an/an/an/a



Roche R&D Center China

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay

Bioorg Med Chem Lett 20: 6020-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.068
BindingDB Entry DOI: 10.7270/Q2T72M88
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50305791
PNG
(((3aR,6aS)-5-(2-(1-(4,4-difluorocyclohexanecarbony...)
Show SMILES Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CCC3(CN(C3)C(=O)C3CCC(F)(F)CC3)c3ccccc3)C[C@@H]2C1 |r|
Show InChI InChI=1S/C31H39F2N5O2/c1-21-27(22(2)35-20-34-21)29(40)37-16-24-14-36(15-25(24)17-37)13-12-30(26-6-4-3-5-7-26)18-38(19-30)28(39)23-8-10-31(32,33)11-9-23/h3-7,20,23-25H,8-19H2,1-2H3/t24-,25+
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n/an/a 10n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR5 by cell-cell fusion assay

Bioorg Med Chem Lett 20: 704-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.072
BindingDB Entry DOI: 10.7270/Q22R3RSC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50310730
PNG
(4-butyl-3-(cyclohexylmethyl)-8-(1-(2,6-dimethylben...)
Show SMILES CCCCC1N(CC2CCCCC2)C(=O)OC11CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C
Show InChI InChI=1S/C33H51N3O3/c1-5-6-15-28-33(39-31(38)36(28)24-27-13-8-7-9-14-27)18-22-35(23-19-33)32(4)16-20-34(21-17-32)30(37)29-25(2)11-10-12-26(29)3/h10-12,27-28H,5-9,13-24H2,1-4H3
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n/an/a 10n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR5 receptor cotransfected with Galphai6 in CHO cells

Bioorg Med Chem Lett 19: 5401-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.122
BindingDB Entry DOI: 10.7270/Q25H7GD5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50310747
PNG
((5S)-5-butyl-9-(1-(2,4-dimethylnicotinoyl)-4-methy...)
Show SMILES CCCC[C@H]1CN(CC2CCCCO2)C(=O)OC11CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)ccnc1C |r|
Show InChI InChI=1S/C32H50N4O4/c1-5-6-9-26-22-35(23-27-10-7-8-21-39-27)30(38)40-32(26)14-19-36(20-15-32)31(4)12-17-34(18-13-31)29(37)28-24(2)11-16-33-25(28)3/h11,16,26-27H,5-10,12-15,17-23H2,1-4H3/t26-,27?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR5 receptor cotransfected with Galphai6 in CHO cells

Bioorg Med Chem Lett 19: 5401-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.122
BindingDB Entry DOI: 10.7270/Q25H7GD5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50254720
PNG
((4-(7-butyl-9-(morpholinosulfonyl)-3,9-diazaspiro[...)
Show SMILES CCCCC1CN(CCC11CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C30H50N6O4S/c1-5-6-7-26-22-36(41(38,39)35-18-20-40-21-19-35)17-12-30(26)10-15-34(16-11-30)29(4)8-13-33(14-9-29)28(37)27-24(2)31-23-32-25(27)3/h23,26H,5-22H2,1-4H3
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n/an/a 11n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor (unknown origin) by radiolabelled RANTES binding assay

Bioorg Med Chem Lett 19: 209-13 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.115
BindingDB Entry DOI: 10.7270/Q2FQ9WGB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50329231
PNG
(((3aR,6aS)-5-(3-(1-(2,2-difluoroethyl)piperidin-4-...)
Show SMILES Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CCC(C3CCN(CC(F)F)CC3)c3cccc(F)c3)C[C@@H]2C1 |r|
Show InChI InChI=1S/C29H38F3N5O/c1-19-28(20(2)34-18-33-19)29(38)37-15-23-13-36(14-24(23)16-37)11-8-26(22-4-3-5-25(30)12-22)21-6-9-35(10-7-21)17-27(31)32/h3-5,12,18,21,23-24,26-27H,6-11,13-17H2,1-2H3/t23-,24+,26?
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n/an/a 11n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of CCR5 by cell-cell fusion inhibition assay

Bioorg Med Chem Lett 20: 6802-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.118
BindingDB Entry DOI: 10.7270/Q29G5N1F
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50318449
PNG
(CHEMBL1096447 | N-((S)-3-((3aR,6aS)-5-(2,6-dimethy...)
Show SMILES CC(C)C(=O)N[C@@H](CCN1C[C@H]2CN(C[C@H]2C1)C(=O)c1c(C)cccc1C)c1ccccc1 |r|
Show InChI InChI=1S/C28H37N3O2/c1-19(2)27(32)29-25(22-11-6-5-7-12-22)13-14-30-15-23-17-31(18-24(23)16-30)28(33)26-20(3)9-8-10-21(26)4/h5-12,19,23-25H,13-18H2,1-4H3,(H,29,32)/t23-,24+,25-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Binding affinity at CCR5 receptor by radiolabeled RANTES binding assay

Bioorg Med Chem Lett 20: 3116-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.095
BindingDB Entry DOI: 10.7270/Q27S7PQ2
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50482824
PNG
(CHEMBL1258931)
Show SMILES Cc1cc(cc(C)c1Oc1ccnc(NC2CCN(CC2)c2cccc(c2)S(C)(=O)=O)n1)C#N
Show InChI InChI=1S/C25H27N5O3S/c1-17-13-19(16-26)14-18(2)24(17)33-23-7-10-27-25(29-23)28-20-8-11-30(12-9-20)21-5-4-6-22(15-21)34(3,31)32/h4-7,10,13-15,20H,8-9,11-12H2,1-3H3,(H,27,28,29)
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n/an/a 11n/an/an/an/an/an/a



Roche R&D Center China

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay

Bioorg Med Chem Lett 20: 6020-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.068
BindingDB Entry DOI: 10.7270/Q2T72M88
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C]


(Human immunodeficiency virus type 1)		BDBM27611
PNG
(3-[6-bromo-2-fluoro-3-({6-methyl-7-oxo-1H,6H,7H-py...)
Show SMILES Cn1ccc2c(Cc3ccc(Br)c(Oc4cc(Cl)cc(c4)C#N)c3F)[nH]nc2c1=O
Show InChI InChI=1S/C21H13BrClFN4O2/c1-28-5-4-15-17(26-27-19(15)21(28)29)8-12-2-3-16(22)20(18(12)24)30-14-7-11(10-25)6-13(23)9-14/h2-7,9H,8H2,1H3,(H,26,27)
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n/an/a 12n/a 97n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
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