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Compile Data Set for Download or QSAR

Found 48 hits from Astellas Pharma. Inc.   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50264210
PNG
(2-(Azepan-1-ylcarbonyl)-N-{(3-exo)-8-[(6-fluoro-2-...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccccc3C(=O)N3CCCCCC3)ccc2c1
Show InChI InChI=1S/C32H36FN3O2/c33-25-12-11-23-17-22(9-10-24(23)18-25)21-36-27-13-14-28(36)20-26(19-27)34-31(37)29-7-3-4-8-30(29)32(38)35-15-5-1-2-6-16-35/h3-4,7-12,17-18,26-28H,1-2,5-6,13-16,19-21H2,(H,34,37)/t27-,28-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50264161
PNG
(CHEMBL488929 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccncc3C(=O)N3CCCCC3)ccc2c1
Show InChI InChI=1S/C30H33FN4O2/c31-23-7-6-21-14-20(4-5-22(21)15-23)19-35-25-8-9-26(35)17-24(16-25)33-29(36)27-10-11-32-18-28(27)30(37)34-12-2-1-3-13-34/h4-7,10-11,14-15,18,24-26H,1-3,8-9,12-13,16-17,19H2,(H,33,36)/t25-,26-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50264142
PNG
(Biphenyl-2-carboxylic acid [(1R,5R)-8-(6-fluoro-na...)
Show SMILES Fc1ccc2cc(CN3C4CCC3CC(C4)NC(=O)c3ccccc3-c3ccccc3)ccc2c1
Show InChI InChI=1S/C31H29FN2O/c32-25-13-12-23-16-21(10-11-24(23)17-25)20-34-27-14-15-28(34)19-26(18-27)33-31(35)30-9-5-4-8-29(30)22-6-2-1-3-7-22/h1-13,16-17,26-28H,14-15,18-20H2,(H,33,35)
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n/an/a 20n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50264157
PNG
(CHEMBL519750 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccccc3C(=O)N3CCCCC3)ccc2c1
Show InChI InChI=1S/C31H34FN3O2/c32-24-11-10-22-16-21(8-9-23(22)17-24)20-35-26-12-13-27(35)19-25(18-26)33-30(36)28-6-2-3-7-29(28)31(37)34-14-4-1-5-15-34/h2-3,6-11,16-17,25-27H,1,4-5,12-15,18-20H2,(H,33,36)/t26-,27-/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50264212
PNG
(CHEMBL519042 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES [O-][n+]1ccc(C(=O)NC2C[C@H]3CC[C@H](C2)N3Cc2ccc3cc(F)ccc3c2)c(c1)C(=O)N1CCCCC1
Show InChI InChI=1S/C30H33FN4O3/c31-23-7-6-21-14-20(4-5-22(21)15-23)18-35-25-8-9-26(35)17-24(16-25)32-29(36)27-10-13-34(38)19-28(27)30(37)33-11-2-1-3-12-33/h4-7,10,13-15,19,24-26H,1-3,8-9,11-12,16-18H2,(H,32,36)/t25-,26-/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50264144
PNG
(CHEMBL524113 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccccc3-c3cccnc3)ccc2c1
Show InChI InChI=1S/C30H28FN3O/c31-24-10-9-21-14-20(7-8-22(21)15-24)19-34-26-11-12-27(34)17-25(16-26)33-30(35)29-6-2-1-5-28(29)23-4-3-13-32-18-23/h1-10,13-15,18,25-27H,11-12,16-17,19H2,(H,33,35)/t26-,27-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50264208
PNG
(CHEMBL499971 | N-Cyclohexyl-N'-{(3-exo)-8-[(6-fluo...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccccc1C(=O)NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1
Show InChI InChI=1S/C33H38FN3O2/c1-36(27-7-3-2-4-8-27)33(39)31-10-6-5-9-30(31)32(38)35-26-19-28-15-16-29(20-26)37(28)21-22-11-12-24-18-25(34)14-13-23(24)17-22/h5-6,9-14,17-18,26-29H,2-4,7-8,15-16,19-21H2,1H3,(H,35,38)/t28-,29-/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50264191
PNG
(CHEMBL492218 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccccc3-c3ccccn3)ccc2c1
Show InChI InChI=1S/C30H28FN3O/c31-23-11-10-21-15-20(8-9-22(21)16-23)19-34-25-12-13-26(34)18-24(17-25)33-30(35)28-6-2-1-5-27(28)29-7-3-4-14-32-29/h1-11,14-16,24-26H,12-13,17-19H2,(H,33,35)/t25-,26-/m1/s1
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n/an/a 57n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50264142
PNG
(Biphenyl-2-carboxylic acid [(1R,5R)-8-(6-fluoro-na...)
Show SMILES Fc1ccc2cc(CN3C4CCC3CC(C4)NC(=O)c3ccccc3-c3ccccc3)ccc2c1
Show InChI InChI=1S/C31H29FN2O/c32-25-13-12-23-16-21(10-11-24(23)17-25)20-34-27-14-15-28(34)19-26(18-27)33-31(35)30-9-5-4-8-29(30)22-6-2-1-3-7-22/h1-13,16-17,26-28H,14-15,18-20H2,(H,33,35)
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n/an/a 62n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50264162
PNG
(CHEMBL485856 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3cnccc3C(=O)N3CCCCC3)ccc2c1
Show InChI InChI=1S/C30H33FN4O2/c31-23-7-6-21-14-20(4-5-22(21)15-23)19-35-25-8-9-26(35)17-24(16-25)33-29(36)28-18-32-11-10-27(28)30(37)34-12-2-1-3-13-34/h4-7,10-11,14-15,18,24-26H,1-3,8-9,12-13,16-17,19H2,(H,33,36)/t25-,26-/m1/s1
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n/an/a 85n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50264155
PNG
(CHEMBL522819 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccccc3-c3nccs3)ccc2c1
Show InChI InChI=1S/C28H26FN3OS/c29-21-8-7-19-13-18(5-6-20(19)14-21)17-32-23-9-10-24(32)16-22(15-23)31-27(33)25-3-1-2-4-26(25)28-30-11-12-34-28/h1-8,11-14,22-24H,9-10,15-17H2,(H,31,33)/t23-,24-/m1/s1
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n/an/a 89n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50377956
PNG
(CHEMBL1744356)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccccc3-c3cncnc3)ccc2c1
Show InChI InChI=1S/C29H27FN4O/c30-23-8-7-20-11-19(5-6-21(20)12-23)17-34-25-9-10-26(34)14-24(13-25)33-29(35)28-4-2-1-3-27(28)22-15-31-18-32-16-22/h1-8,11-12,15-16,18,24-26H,9-10,13-14,17H2,(H,33,35)/t25-,26-/m1/s1
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n/an/a 93n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50264160
PNG
(CHEMBL528774 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3cccnc3C(=O)N3CCCCC3)ccc2c1
Show InChI InChI=1S/C30H33FN4O2/c31-23-9-8-21-15-20(6-7-22(21)16-23)19-35-25-10-11-26(35)18-24(17-25)33-29(36)27-5-4-12-32-28(27)30(37)34-13-2-1-3-14-34/h4-9,12,15-16,24-26H,1-3,10-11,13-14,17-19H2,(H,33,36)/t25-,26-/m1/s1
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n/an/a 98n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50264206
PNG
(2-(Cyclohexyloxy)-N-{(3-exo)-8-[(6-fluoro-2-naphth...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccccc3OC3CCCCC3)ccc2c1
Show InChI InChI=1S/C31H35FN2O2/c32-24-13-12-22-16-21(10-11-23(22)17-24)20-34-26-14-15-27(34)19-25(18-26)33-31(35)29-8-4-5-9-30(29)36-28-6-2-1-3-7-28/h4-5,8-13,16-17,25-28H,1-3,6-7,14-15,18-20H2,(H,33,35)/t26-,27-/m1/s1
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n/an/a 118n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50264211
PNG
(CHEMBL488930 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ncccc3C(=O)N3CCCCC3)ccc2c1
Show InChI InChI=1S/C30H33FN4O2/c31-23-9-8-21-15-20(6-7-22(21)16-23)19-35-25-10-11-26(35)18-24(17-25)33-29(36)28-27(5-4-12-32-28)30(37)34-13-2-1-3-14-34/h4-9,12,15-16,24-26H,1-3,10-11,13-14,17-19H2,(H,33,36)/t25-,26-/m1/s1
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n/an/a 131n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50264205
PNG
(CHEMBL521747 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccccc3-n3ccnc3)ccc2c1
Show InChI InChI=1S/C28H27FN4O/c29-22-8-7-20-13-19(5-6-21(20)14-22)17-33-24-9-10-25(33)16-23(15-24)31-28(34)26-3-1-2-4-27(26)32-12-11-30-18-32/h1-8,11-14,18,23-25H,9-10,15-17H2,(H,31,34)/t24-,25-/m1/s1
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n/an/a 217n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50264156
PNG
(CHEMBL489167 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccccc3-n3cccc3)ccc2c1
Show InChI InChI=1S/C29H28FN3O/c30-23-10-9-21-15-20(7-8-22(21)16-23)19-33-25-11-12-26(33)18-24(17-25)31-29(34)27-5-1-2-6-28(27)32-13-3-4-14-32/h1-10,13-16,24-26H,11-12,17-19H2,(H,31,34)/t25-,26-/m1/s1
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n/an/a 221n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50264209
PNG
(CHEMBL528992 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccccc3C(=O)N3CCCC3)ccc2c1
Show InChI InChI=1S/C30H32FN3O2/c31-23-10-9-21-15-20(7-8-22(21)16-23)19-34-25-11-12-26(34)18-24(17-25)32-29(35)27-5-1-2-6-28(27)30(36)33-13-3-4-14-33/h1-2,5-10,15-16,24-26H,3-4,11-14,17-19H2,(H,32,35)/t25-,26-/m1/s1
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n/an/a 225n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50264207
PNG
(CHEMBL491611 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccccc3N3CCCCC3)ccc2c1
Show InChI InChI=1S/C30H34FN3O/c31-24-11-10-22-16-21(8-9-23(22)17-24)20-34-26-12-13-27(34)19-25(18-26)32-30(35)28-6-2-3-7-29(28)33-14-4-1-5-15-33/h2-3,6-11,16-17,25-27H,1,4-5,12-15,18-20H2,(H,32,35)/t26-,27-/m1/s1
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n/an/a 279n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50264142
PNG
(Biphenyl-2-carboxylic acid [(1R,5R)-8-(6-fluoro-na...)
Show SMILES Fc1ccc2cc(CN3C4CCC3CC(C4)NC(=O)c3ccccc3-c3ccccc3)ccc2c1
Show InChI InChI=1S/C31H29FN2O/c32-25-13-12-23-16-21(10-11-24(23)17-25)20-34-27-14-15-28(34)19-26(18-27)33-31(35)30-9-5-4-8-29(30)22-6-2-1-3-7-22/h1-13,16-17,26-28H,14-15,18-20H2,(H,33,35)
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n/an/a 400n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by fluorescence technique in presence of NADP


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50264158
PNG
(CHEMBL488319 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES CN1CCN(CC1)C(=O)c1ccccc1C(=O)NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1
Show InChI InChI=1S/C31H35FN4O2/c1-34-12-14-35(15-13-34)31(38)29-5-3-2-4-28(29)30(37)33-25-18-26-10-11-27(19-25)36(26)20-21-6-7-23-17-24(32)9-8-22(23)16-21/h2-9,16-17,25-27H,10-15,18-20H2,1H3,(H,33,37)/t26-,27-/m1/s1
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n/an/a 482n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50264206
PNG
(2-(Cyclohexyloxy)-N-{(3-exo)-8-[(6-fluoro-2-naphth...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccccc3OC3CCCCC3)ccc2c1
Show InChI InChI=1S/C31H35FN2O2/c32-24-13-12-22-16-21(10-11-23(22)17-24)20-34-26-14-15-27(34)19-25(18-26)33-31(35)29-8-4-5-9-30(29)36-28-6-2-1-3-7-28/h4-5,8-13,16-17,25-28H,1-3,6-7,14-15,18-20H2,(H,33,35)/t26-,27-/m1/s1
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n/an/a 580n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by fluorescence technique in presence of NADP


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50264143
PNG
(CHEMBL491199 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccccc3-c3ccncc3)ccc2c1
Show InChI InChI=1S/C30H28FN3O/c31-24-8-7-22-15-20(5-6-23(22)16-24)19-34-26-9-10-27(34)18-25(17-26)33-30(35)29-4-2-1-3-28(29)21-11-13-32-14-12-21/h1-8,11-16,25-27H,9-10,17-19H2,(H,33,35)/t26-,27-/m1/s1
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n/an/a 613n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50264159
PNG
(CHEMBL488529 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccccc3C(=O)N3CCOCC3)ccc2c1
Show InChI InChI=1S/C30H32FN3O3/c31-23-8-7-21-15-20(5-6-22(21)16-23)19-34-25-9-10-26(34)18-24(17-25)32-29(35)27-3-1-2-4-28(27)30(36)33-11-13-37-14-12-33/h1-8,15-16,24-26H,9-14,17-19H2,(H,32,35)/t25-,26-/m1/s1
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n/an/a 679n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50264144
PNG
(CHEMBL524113 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccccc3-c3cccnc3)ccc2c1
Show InChI InChI=1S/C30H28FN3O/c31-24-10-9-21-14-20(7-8-22(21)15-24)19-34-26-11-12-27(34)17-25(16-26)33-30(35)29-6-2-1-5-28(29)23-4-3-13-32-18-23/h1-10,13-15,18,25-27H,11-12,16-17,19H2,(H,33,35)/t26-,27-/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by fluorescence technique in presence of NADP


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50264155
PNG
(CHEMBL522819 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccccc3-c3nccs3)ccc2c1
Show InChI InChI=1S/C28H26FN3OS/c29-21-8-7-19-13-18(5-6-20(19)14-21)17-32-23-9-10-24(32)16-22(15-23)31-27(33)25-3-1-2-4-26(25)28-30-11-12-34-28/h1-8,11-14,22-24H,9-10,15-17H2,(H,31,33)/t23-,24-/m1/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by fluorescence technique in presence of NADP


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50264142
PNG
(Biphenyl-2-carboxylic acid [(1R,5R)-8-(6-fluoro-na...)
Show SMILES Fc1ccc2cc(CN3C4CCC3CC(C4)NC(=O)c3ccccc3-c3ccccc3)ccc2c1
Show InChI InChI=1S/C31H29FN2O/c32-25-13-12-23-16-21(10-11-24(23)17-25)20-34-27-14-15-28(34)19-26(18-27)33-31(35)30-9-5-4-8-29(30)22-6-2-1-3-7-22/h1-13,16-17,26-28H,14-15,18-20H2,(H,33,35)
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n/an/a 2.70E+3n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by fluorescence technique in presence of NADP


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50377956
PNG
(CHEMBL1744356)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccccc3-c3cncnc3)ccc2c1
Show InChI InChI=1S/C29H27FN4O/c30-23-8-7-20-11-19(5-6-21(20)12-23)17-34-25-9-10-26(34)14-24(13-25)33-29(35)28-4-2-1-3-27(28)22-15-31-18-32-16-22/h1-8,11-12,15-16,18,24-26H,9-10,13-14,17H2,(H,33,35)/t25-,26-/m1/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by fluorescence technique in presence of NADP


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50264208
PNG
(CHEMBL499971 | N-Cyclohexyl-N'-{(3-exo)-8-[(6-fluo...)
Show SMILES CN(C1CCCCC1)C(=O)c1ccccc1C(=O)NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1
Show InChI InChI=1S/C33H38FN3O2/c1-36(27-7-3-2-4-8-27)33(39)31-10-6-5-9-30(31)32(38)35-26-19-28-15-16-29(20-26)37(28)21-22-11-12-24-18-25(34)14-13-23(24)17-22/h5-6,9-14,17-18,26-29H,2-4,7-8,15-16,19-21H2,1H3,(H,35,38)/t28-,29-/m1/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by fluorescence technique in presence of NADP


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50264210
PNG
(2-(Azepan-1-ylcarbonyl)-N-{(3-exo)-8-[(6-fluoro-2-...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccccc3C(=O)N3CCCCCC3)ccc2c1
Show InChI InChI=1S/C32H36FN3O2/c33-25-12-11-23-17-22(9-10-24(23)18-25)21-36-27-13-14-28(36)20-26(19-27)34-31(37)29-7-3-4-8-30(29)32(38)35-15-5-1-2-6-16-35/h3-4,7-12,17-18,26-28H,1-2,5-6,13-16,19-21H2,(H,34,37)/t27-,28-/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by fluorescence technique in presence of NADP


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50264191
PNG
(CHEMBL492218 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccccc3-c3ccccn3)ccc2c1
Show InChI InChI=1S/C30H28FN3O/c31-23-11-10-21-15-20(8-9-22(21)16-23)19-34-25-12-13-26(34)18-24(17-25)33-30(35)28-6-2-1-5-27(28)29-7-3-4-14-32-29/h1-11,14-16,24-26H,12-13,17-19H2,(H,33,35)/t25-,26-/m1/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by fluorescence technique in presence of NADP


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50264157
PNG
(CHEMBL519750 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccccc3C(=O)N3CCCCC3)ccc2c1
Show InChI InChI=1S/C31H34FN3O2/c32-24-11-10-22-16-21(8-9-23(22)17-24)20-35-26-12-13-27(35)19-25(18-26)33-30(36)28-6-2-3-7-29(28)31(37)34-14-4-1-5-15-34/h2-3,6-11,16-17,25-27H,1,4-5,12-15,18-20H2,(H,33,36)/t26-,27-/m1/s1
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n/an/a 6.50E+3n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by fluorescence technique in presence of NADP


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50264161
PNG
(CHEMBL488929 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccncc3C(=O)N3CCCCC3)ccc2c1
Show InChI InChI=1S/C30H33FN4O2/c31-23-7-6-21-14-20(4-5-22(21)15-23)19-35-25-8-9-26(35)17-24(16-25)33-29(36)27-10-11-32-18-28(27)30(37)34-12-2-1-3-13-34/h4-7,10-11,14-15,18,24-26H,1-3,8-9,12-13,16-17,19H2,(H,33,36)/t25-,26-/m1/s1
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n/an/a 6.80E+3n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by fluorescence technique in presence of NADP


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50264158
PNG
(CHEMBL488319 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES CN1CCN(CC1)C(=O)c1ccccc1C(=O)NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1
Show InChI InChI=1S/C31H35FN4O2/c1-34-12-14-35(15-13-34)31(38)29-5-3-2-4-28(29)30(37)33-25-18-26-10-11-27(19-25)36(26)20-21-6-7-23-17-24(32)9-8-22(23)16-21/h2-9,16-17,25-27H,10-15,18-20H2,1H3,(H,33,37)/t26-,27-/m1/s1
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n/an/a 7.10E+3n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by fluorescence technique in presence of NADP


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50264209
PNG
(CHEMBL528992 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccccc3C(=O)N3CCCC3)ccc2c1
Show InChI InChI=1S/C30H32FN3O2/c31-23-10-9-21-15-20(7-8-22(21)16-23)19-34-25-11-12-26(34)18-24(17-25)32-29(35)27-5-1-2-6-28(27)30(36)33-13-3-4-14-33/h1-2,5-10,15-16,24-26H,3-4,11-14,17-19H2,(H,32,35)/t25-,26-/m1/s1
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n/an/a 7.30E+3n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by fluorescence technique in presence of NADP


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50264159
PNG
(CHEMBL488529 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ccccc3C(=O)N3CCOCC3)ccc2c1
Show InChI InChI=1S/C30H32FN3O3/c31-23-8-7-21-15-20(5-6-22(21)16-23)19-34-25-9-10-26(34)18-24(17-25)32-29(35)27-3-1-2-4-28(27)30(36)33-11-13-37-14-12-33/h1-8,15-16,24-26H,9-14,17-19H2,(H,32,35)/t25-,26-/m1/s1
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n/an/a 8.20E+3n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by fluorescence technique in presence of NADP


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50264160
PNG
(CHEMBL528774 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3cccnc3C(=O)N3CCCCC3)ccc2c1
Show InChI InChI=1S/C30H33FN4O2/c31-23-9-8-21-15-20(6-7-22(21)16-23)19-35-25-10-11-26(35)18-24(17-25)33-29(36)27-5-4-12-32-28(27)30(37)34-13-2-1-3-14-34/h4-9,12,15-16,24-26H,1-3,10-11,13-14,17-19H2,(H,33,36)/t25-,26-/m1/s1
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n/an/a 1.83E+4n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by fluorescence technique in presence of NADP


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50264142
PNG
(Biphenyl-2-carboxylic acid [(1R,5R)-8-(6-fluoro-na...)
Show SMILES Fc1ccc2cc(CN3C4CCC3CC(C4)NC(=O)c3ccccc3-c3ccccc3)ccc2c1
Show InChI InChI=1S/C31H29FN2O/c32-25-13-12-23-16-21(10-11-24(23)17-25)20-34-27-14-15-28(34)19-26(18-27)33-31(35)30-9-5-4-8-29(30)22-6-2-1-3-7-22/h1-13,16-17,26-28H,14-15,18-20H2,(H,33,35)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50264142
PNG
(Biphenyl-2-carboxylic acid [(1R,5R)-8-(6-fluoro-na...)
Show SMILES Fc1ccc2cc(CN3C4CCC3CC(C4)NC(=O)c3ccccc3-c3ccccc3)ccc2c1
Show InChI InChI=1S/C31H29FN2O/c32-25-13-12-23-16-21(10-11-24(23)17-25)20-34-27-14-15-28(34)19-26(18-27)33-31(35)30-9-5-4-8-29(30)22-6-2-1-3-7-22/h1-13,16-17,26-28H,14-15,18-20H2,(H,33,35)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50264142
PNG
(Biphenyl-2-carboxylic acid [(1R,5R)-8-(6-fluoro-na...)
Show SMILES Fc1ccc2cc(CN3C4CCC3CC(C4)NC(=O)c3ccccc3-c3ccccc3)ccc2c1
Show InChI InChI=1S/C31H29FN2O/c32-25-13-12-23-16-21(10-11-24(23)17-25)20-34-27-14-15-28(34)19-26(18-27)33-31(35)30-9-5-4-8-29(30)22-6-2-1-3-7-22/h1-13,16-17,26-28H,14-15,18-20H2,(H,33,35)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50264142
PNG
(Biphenyl-2-carboxylic acid [(1R,5R)-8-(6-fluoro-na...)
Show SMILES Fc1ccc2cc(CN3C4CCC3CC(C4)NC(=O)c3ccccc3-c3ccccc3)ccc2c1
Show InChI InChI=1S/C31H29FN2O/c32-25-13-12-23-16-21(10-11-24(23)17-25)20-34-27-14-15-28(34)19-26(18-27)33-31(35)30-9-5-4-8-29(30)22-6-2-1-3-7-22/h1-13,16-17,26-28H,14-15,18-20H2,(H,33,35)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50264211
PNG
(CHEMBL488930 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3ncccc3C(=O)N3CCCCC3)ccc2c1
Show InChI InChI=1S/C30H33FN4O2/c31-23-9-8-21-15-20(6-7-22(21)16-23)19-35-25-10-11-26(35)18-24(17-25)33-29(36)28-27(5-4-12-32-28)30(37)34-13-2-1-3-14-34/h4-9,12,15-16,24-26H,1-3,10-11,13-14,17-19H2,(H,33,36)/t25-,26-/m1/s1
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n/an/a 2.35E+4n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by fluorescence technique in presence of NADP


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50264162
PNG
(CHEMBL485856 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES Fc1ccc2cc(CN3[C@@H]4CC[C@@H]3CC(C4)NC(=O)c3cnccc3C(=O)N3CCCCC3)ccc2c1
Show InChI InChI=1S/C30H33FN4O2/c31-23-7-6-21-14-20(4-5-22(21)15-23)19-35-25-8-9-26(35)17-24(16-25)33-29(36)28-18-32-11-10-27(28)30(37)34-12-2-1-3-13-34/h4-7,10-11,14-15,18,24-26H,1-3,8-9,12-13,16-17,19H2,(H,33,36)/t25-,26-/m1/s1
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n/an/a 2.67E+4n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by fluorescence technique in presence of NADP


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50264212
PNG
(CHEMBL519042 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES [O-][n+]1ccc(C(=O)NC2C[C@H]3CC[C@H](C2)N3Cc2ccc3cc(F)ccc3c2)c(c1)C(=O)N1CCCCC1
Show InChI InChI=1S/C30H33FN4O3/c31-23-7-6-21-14-20(4-5-22(21)15-23)18-35-25-8-9-26(35)17-24(16-25)32-29(36)27-10-13-34(38)19-28(27)30(37)33-11-2-1-3-12-33/h4-7,10,13-15,19,24-26H,1-3,8-9,11-12,16-18H2,(H,32,36)/t25-,26-/m1/s1
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n/an/a 2.90E+4n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by fluorescence technique in presence of NADP


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50264212
PNG
(CHEMBL519042 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES [O-][n+]1ccc(C(=O)NC2C[C@H]3CC[C@H](C2)N3Cc2ccc3cc(F)ccc3c2)c(c1)C(=O)N1CCCCC1
Show InChI InChI=1S/C30H33FN4O3/c31-23-7-6-21-14-20(4-5-22(21)15-23)18-35-25-8-9-26(35)17-24(16-25)32-29(36)27-10-13-34(38)19-28(27)30(37)33-11-2-1-3-12-33/h4-7,10,13-15,19,24-26H,1-3,8-9,11-12,16-18H2,(H,32,36)/t25-,26-/m1/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50264212
PNG
(CHEMBL519042 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES [O-][n+]1ccc(C(=O)NC2C[C@H]3CC[C@H](C2)N3Cc2ccc3cc(F)ccc3c2)c(c1)C(=O)N1CCCCC1
Show InChI InChI=1S/C30H33FN4O3/c31-23-7-6-21-14-20(4-5-22(21)15-23)18-35-25-8-9-26(35)17-24(16-25)32-29(36)27-10-13-34(38)19-28(27)30(37)33-11-2-1-3-12-33/h4-7,10,13-15,19,24-26H,1-3,8-9,11-12,16-18H2,(H,32,36)/t25-,26-/m1/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50264212
PNG
(CHEMBL519042 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES [O-][n+]1ccc(C(=O)NC2C[C@H]3CC[C@H](C2)N3Cc2ccc3cc(F)ccc3c2)c(c1)C(=O)N1CCCCC1
Show InChI InChI=1S/C30H33FN4O3/c31-23-7-6-21-14-20(4-5-22(21)15-23)18-35-25-8-9-26(35)17-24(16-25)32-29(36)27-10-13-34(38)19-28(27)30(37)33-11-2-1-3-12-33/h4-7,10,13-15,19,24-26H,1-3,8-9,11-12,16-18H2,(H,32,36)/t25-,26-/m1/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50264212
PNG
(CHEMBL519042 | N-{(3-exo)-8-[(6-Fluoro-2-naphthyl)...)
Show SMILES [O-][n+]1ccc(C(=O)NC2C[C@H]3CC[C@H](C2)N3Cc2ccc3cc(F)ccc3c2)c(c1)C(=O)N1CCCCC1
Show InChI InChI=1S/C30H33FN4O3/c31-23-7-6-21-14-20(4-5-22(21)15-23)18-35-25-8-9-26(35)17-24(16-25)32-29(36)27-10-13-34(38)19-28(27)30(37)33-11-2-1-3-12-33/h4-7,10,13-15,19,24-26H,1-3,8-9,11-12,16-18H2,(H,32,36)/t25-,26-/m1/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Astellas Pharma. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Bioorg Med Chem 16: 8607-18 (2008)


Article DOI: 10.1016/j.bmc.2008.08.006
BindingDB Entry DOI: 10.7270/Q21J9BPZ
More data for this
Ligand-Target Pair