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Compile Data Set for Download or QSAR

Found 423 hits with Last Name = 'rotstein' and Initial = 'd'   
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
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50044424
PNG
(4-(((2S,4S)-2-((1H-imidazol-1-yl)methyl)-2-(4-chlo...)
Show SMILES Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m0/s1
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7.60n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for Cytochrome P450 19A1


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Rattus norvegicus)
BDBM50161586
PNG
(4-{(2S,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22+/m1/s1
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11n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Apparent Ki for rat Lanosterol 14-alpha demethylase


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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13n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for Cytochrome P450 19A1


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (Human))
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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15n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for corticoid 11-beta-hydroxylase


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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18n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of lanosterol 14-alpha-demethylase in hamster hepatic microsomes


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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25n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of lanosterol 14-alpha-demethylase in hamster hepatic microsomes


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50044424
PNG
(4-(((2S,4S)-2-((1H-imidazol-1-yl)methyl)-2-(4-chlo...)
Show SMILES Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m0/s1
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28n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for progesterone 6-beta-hydroxylase of hepatic microsomes


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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33n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for progesterone 6-beta-hydroxylase of hepatic microsomes


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (Human))
BDBM50044424
PNG
(4-(((2S,4S)-2-((1H-imidazol-1-yl)methyl)-2-(4-chlo...)
Show SMILES Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m0/s1
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35n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for corticoid 11-beta-hydroxylase


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Rattus norvegicus)
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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37n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of lanosterol 14-alpha-demethylase of rat hepatic microsomes


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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40n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of lanosterol 14-alpha-demethylase in hamster hepatic microsomes


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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54n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for progesterone 17alpha,20-lyase


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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64n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of lanosterol 14-alpha-demethylase in hamster hepatic microsomes


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Rattus norvegicus)
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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65n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of lanosterol 14-alpha-demethylase of rat hepatic microsomes


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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109n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for cholesterol 17-alpha-hydroxylase


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Rattus norvegicus)
BDBM31653
PNG
(CHEMBL421109 | imidazole-dioxolane, 5)
Show SMILES Nc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1 |r|
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22+/m0/s1
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117n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Apparent Ki for rat Lanosterol 14-alpha demethylase


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50044424
PNG
(4-(((2S,4S)-2-((1H-imidazol-1-yl)methyl)-2-(4-chlo...)
Show SMILES Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m0/s1
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447n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for progesterone 17-alpha,20-lyase


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50044424
PNG
(4-(((2S,4S)-2-((1H-imidazol-1-yl)methyl)-2-(4-chlo...)
Show SMILES Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m0/s1
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1.63E+3n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for cholesterol 17-alpha-hydroxylase


J Med Chem 36: 2235-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ZW1K0P
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341370
PNG
(6-(2,4-Difluorophenoxy)-8-(1-methanesulfonyl-piper...)
Show SMILES CS(=O)(=O)N1CCC(CC1)n1c2nc(NC3CCOCC3)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C24H27F2N5O5S/c1-37(33,34)30-8-4-18(5-9-30)31-22-15(14-27-24(29-22)28-17-6-10-35-11-7-17)12-21(23(31)32)36-20-3-2-16(25)13-19(20)26/h2-3,12-14,17-18H,4-11H2,1H3,(H,27,28,29)
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n/an/a 1n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341366
PNG
(6-(2,4-Difluorophenoxy)-8-(1,1-dioxo-hexahydro-thi...)
Show SMILES Fc1ccc(Oc2cc3cnc(NC4CCOCC4)nc3n(C3CCS(=O)(=O)CC3)c2=O)c(F)c1
Show InChI InChI=1S/C23H24F2N4O5S/c24-15-1-2-19(18(25)12-15)34-20-11-14-13-26-23(27-16-3-7-33-8-4-16)28-21(14)29(22(20)30)17-5-9-35(31,32)10-6-17/h1-2,11-13,16-17H,3-10H2,(H,26,27,28)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341361
PNG
(6-(2,4-Difluorophenoxy)-8-ethyl-2-(tetrahydro-2H-p...)
Show SMILES CCn1c2nc(NC3CCOCC3)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C20H20F2N4O3/c1-2-26-18-12(11-23-20(25-18)24-14-5-7-28-8-6-14)9-17(19(26)27)29-16-4-3-13(21)10-15(16)22/h3-4,9-11,14H,2,5-8H2,1H3,(H,23,24,25)
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n/an/a 1n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
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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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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341350
PNG
(2-(1-Acetyl-piperidin-4-ylamino)-6-(2,4-difluoroph...)
Show SMILES CC(=O)N1CCC(CC1)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1
Show InChI InChI=1S/C21H21F2N5O3/c1-12(29)28-7-5-15(6-8-28)25-21-24-11-13-9-18(20(30)27(2)19(13)26-21)31-17-4-3-14(22)10-16(17)23/h3-4,9-11,15H,5-8H2,1-2H3,(H,24,25,26)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
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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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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341369
PNG
(CHEMBL1766506 | [6-(2,4-Difluorophenoxy)-7-oxo-2-(...)
Show SMILES Fc1ccc(Oc2cc3cnc(NC4CCOCC4)nc3n(CC#N)c2=O)c(F)c1
Show InChI InChI=1S/C20H17F2N5O3/c21-13-1-2-16(15(22)10-13)30-17-9-12-11-24-20(25-14-3-7-29-8-4-14)26-18(12)27(6-5-23)19(17)28/h1-2,9-11,14H,3-4,6-8H2,(H,24,25,26)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341363
PNG
(6-(2,4-Difluorophenoxy)-8-(3-hydroxy-propyl)-2-(te...)
Show SMILES OCCCn1c2nc(NC3CCOCC3)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C21H22F2N4O4/c22-14-2-3-17(16(23)11-14)31-18-10-13-12-24-21(25-15-4-8-30-9-5-15)26-19(13)27(20(18)29)6-1-7-28/h2-3,10-12,15,28H,1,4-9H2,(H,24,25,26)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341356
PNG
(6-(2,4-Difluorophenoxy)-8-methyl-2-((S)-1-methyl-2...)
Show SMILES C[C@@H](Cn1ncnn1)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1 |r|
Show InChI InChI=1S/C18H16F2N8O2/c1-10(8-28-23-9-22-26-28)24-18-21-7-11-5-15(17(29)27(2)16(11)25-18)30-14-4-3-12(19)6-13(14)20/h3-7,9-10H,8H2,1-2H3,(H,21,24,25)/t10-/m0/s1
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341372
PNG
(6-(2,4-Difluorophenoxy)-2-isopropylamino-8-methyl-...)
Show SMILES CC(C)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1
Show InChI InChI=1S/C17H16F2N4O2/c1-9(2)21-17-20-8-10-6-14(16(24)23(3)15(10)22-17)25-13-5-4-11(18)7-12(13)19/h4-9H,1-3H3,(H,20,21,22)
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n/an/a 4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341352
PNG
(CHEMBL1766580 | trans-6-(2,4-Difluorophenoxy)-2-(t...)
Show SMILES Cn1c2nc(N[C@H]3CC[C@H](O)CC3)ncc2cc(Oc2ccc(F)cc2F)c1=O |r,wU:9.9,wD:6.5,(28.23,-9.5,;28.24,-7.96,;26.92,-7.19,;25.59,-7.95,;24.26,-7.19,;22.93,-7.96,;22.93,-9.5,;21.59,-10.26,;21.58,-11.79,;22.9,-12.57,;22.89,-14.11,;24.24,-11.81,;24.25,-10.27,;24.26,-5.65,;25.59,-4.87,;26.92,-5.65,;28.25,-4.88,;29.58,-5.66,;30.92,-4.91,;32.25,-5.69,;32.22,-7.23,;33.55,-8.01,;34.89,-7.26,;36.22,-8.04,;34.9,-5.71,;33.58,-4.93,;33.59,-3.39,;29.58,-7.2,;30.91,-7.98,)|
Show InChI InChI=1S/C20H20F2N4O3/c1-26-18-11(10-23-20(25-18)24-13-3-5-14(27)6-4-13)8-17(19(26)28)29-16-7-2-12(21)9-15(16)22/h2,7-10,13-14,27H,3-6H2,1H3,(H,23,24,25)/t13-,14-
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341346
PNG
((R)-6-(2,4-difluorophenoxy)-8-methyl-2-(1-(methyls...)
Show SMILES C[C@H](CS(C)(=O)=O)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1 |r|
Show InChI InChI=1S/C18H18F2N4O4S/c1-10(9-29(3,26)27)22-18-21-8-11-6-15(17(25)24(2)16(11)23-18)28-14-5-4-12(19)7-13(14)20/h4-8,10H,9H2,1-3H3,(H,21,22,23)/t10-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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))
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))
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))
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
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))
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))
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))
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))
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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341365
PNG
(6-(2,4-Difluorophenoxy)-8-(3-methanesulfonyl-propy...)
Show SMILES CS(=O)(=O)CCCn1c2nc(NC3CCOCC3)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C22H24F2N4O5S/c1-34(30,31)10-2-7-28-20-14(13-25-22(27-20)26-16-5-8-32-9-6-16)11-19(21(28)29)33-18-4-3-15(23)12-17(18)24/h3-4,11-13,16H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 6n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50341368
PNG
(6-(2,4-Difluorophenoxy)-8-((S)-2,3-dihydroxy-propy...)
Show SMILES OC[C@@H](O)Cn1c2nc(NC3CCOCC3)ncc2cc(Oc2ccc(F)cc2F)c1=O |r|
Show InChI InChI=1S/C21H22F2N4O5/c22-13-1-2-17(16(23)8-13)32-18-7-12-9-24-21(25-14-3-5-31-6-4-14)26-19(12)27(20(18)30)10-15(29)11-28/h1-2,7-9,14-15,28-29H,3-6,10-11H2,(H,24,25,26)/t15-/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
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...


J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
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
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
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