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Compile Data Set for Download or QSAR

Found 4462 hits with Last Name = 'medina' and Initial = 'jc'   
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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50396616
PNG
(CHEMBL2171930 | US8765940, 4-(1-(7-fluoro-3-methyl...)
Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(cc12)-c1ccnc(N)n1)-c1ccccn1
Show InChI InChI=1S/C28H24FN7/c1-16-24(21-6-4-5-10-31-21)34-22-13-18(29)7-8-19(22)25(16)36-15-28(2,3)26-23(36)12-17(14-33-26)20-9-11-32-27(30)35-20/h4-14H,15H2,1-3H3,(H2,30,32,35)
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3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50229378
PNG
((R)-N-(1-(3-(4-cyanophenyl)H-imidazo[1,2-a]pyridin...)
Show SMILES CCS(=O)(=O)CCN([C@H](C)c1nc2ccccn2c1-c1ccc(cc1)C#N)C(=O)Cc1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C29H26F4N4O3S/c1-3-41(39,40)15-14-36(26(38)17-21-9-12-24(30)23(16-21)29(31,32)33)19(2)27-28(22-10-7-20(18-34)8-11-22)37-13-5-4-6-25(37)35-27/h4-13,16,19H,3,14-15,17H2,1-2H3/t19-/m1/s1
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3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-IP-10 from CXCR3 receptor expressed in human PBMC in RPMI-1640 buffer supplemented with 0.5% BSA


Bioorg Med Chem Lett 18: 688-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.060
BindingDB Entry DOI: 10.7270/Q2WQ03HW
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50396610
PNG
(CHEMBL2171929 | US8765940, 4-(3,3-dimethyl-6-(4-mo...)
Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(cc12)N1CCOCC1)-c1ccccn1
Show InChI InChI=1S/C28H28FN5O/c1-18-25(22-6-4-5-9-30-22)32-23-14-19(29)7-8-21(23)26(18)34-17-28(2,3)27-24(34)15-20(16-31-27)33-10-12-35-13-11-33/h4-9,14-16H,10-13,17H2,1-3H3
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7n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50396611
PNG
(CHEMBL2171927 | US8765940, 4-(1-(7-fluoro-3-methyl...)
Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(cc12)-c1ccnc(N)n1)-c1ccccn1
Show InChI InChI=1S/C29H25FN6/c1-17-26(23-6-4-5-12-32-23)34-24-15-19(30)8-9-20(24)27(17)36-16-29(2,3)21-10-7-18(14-25(21)36)22-11-13-33-28(31)35-22/h4-15H,16H2,1-3H3,(H2,31,33,35)
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10n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50396614
PNG
(CHEMBL2171931 | US8765940, 1'-(7-fluoro-3-meth...)
Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(cc12)N1CCOCC1)-c1ccccn1
Show InChI InChI=1S/C30H30FN5O2/c1-20-27(24-4-2-3-9-32-24)34-25-16-21(31)5-6-23(25)28(20)36-19-30(7-12-37-13-8-30)29-26(36)17-22(18-33-29)35-10-14-38-15-11-35/h2-6,9,16-18H,7-8,10-15,19H2,1H3
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11n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50396616
PNG
(CHEMBL2171930 | US8765940, 4-(1-(7-fluoro-3-methyl...)
Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(cc12)-c1ccnc(N)n1)-c1ccccn1
Show InChI InChI=1S/C28H24FN7/c1-16-24(21-6-4-5-10-31-21)34-22-13-18(29)7-8-19(22)25(16)36-15-28(2,3)26-23(36)12-17(14-33-26)20-9-11-32-27(30)35-20/h4-14H,15H2,1-3H3,(H2,30,32,35)
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18n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50396616
PNG
(CHEMBL2171930 | US8765940, 4-(1-(7-fluoro-3-methyl...)
Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(cc12)-c1ccnc(N)n1)-c1ccccn1
Show InChI InChI=1S/C28H24FN7/c1-16-24(21-6-4-5-10-31-21)34-22-13-18(29)7-8-19(22)25(16)36-15-28(2,3)26-23(36)12-17(14-33-26)20-9-11-32-27(30)35-20/h4-14H,15H2,1-3H3,(H2,30,32,35)
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28n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50396610
PNG
(CHEMBL2171929 | US8765940, 4-(3,3-dimethyl-6-(4-mo...)
Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(cc12)N1CCOCC1)-c1ccccn1
Show InChI InChI=1S/C28H28FN5O/c1-18-25(22-6-4-5-9-30-22)32-23-14-19(29)7-8-21(23)26(18)34-17-28(2,3)27-24(34)15-20(16-31-27)33-10-12-35-13-11-33/h4-9,14-16H,10-13,17H2,1-3H3
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30n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50396614
PNG
(CHEMBL2171931 | US8765940, 1'-(7-fluoro-3-meth...)
Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(cc12)N1CCOCC1)-c1ccccn1
Show InChI InChI=1S/C30H30FN5O2/c1-20-27(24-4-2-3-9-32-24)34-25-16-21(31)5-6-23(25)28(20)36-19-30(7-12-37-13-8-30)29-26(36)17-22(18-33-29)35-10-14-38-15-11-35/h2-6,9,16-18H,7-8,10-15,19H2,1H3
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44n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50396611
PNG
(CHEMBL2171927 | US8765940, 4-(1-(7-fluoro-3-methyl...)
Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(cc12)-c1ccnc(N)n1)-c1ccccn1
Show InChI InChI=1S/C29H25FN6/c1-17-26(23-6-4-5-12-32-23)34-24-15-19(30)8-9-20(24)27(17)36-16-29(2,3)21-10-7-18(14-25(21)36)22-11-13-33-28(31)35-22/h4-15H,16H2,1-3H3,(H2,31,33,35)
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54n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50396613
PNG
(CHEMBL2171924 | US8765940, 1-(7-fluoro-3-methyl-2-...)
Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC2(CS(=O)(=O)C2)c2ccc(cc12)N1CCOCC1)-c1ccccn1
Show InChI InChI=1S/C29H27FN4O3S/c1-19-27(24-4-2-3-9-31-24)32-25-14-20(30)5-7-22(25)28(19)34-16-29(17-38(35,36)18-29)23-8-6-21(15-26(23)34)33-10-12-37-13-11-33/h2-9,14-15H,10-13,16-18H2,1H3
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80n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50396611
PNG
(CHEMBL2171927 | US8765940, 4-(1-(7-fluoro-3-methyl...)
Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(cc12)-c1ccnc(N)n1)-c1ccccn1
Show InChI InChI=1S/C29H25FN6/c1-17-26(23-6-4-5-12-32-23)34-24-15-19(30)8-9-20(24)27(17)36-16-29(2,3)21-10-7-18(14-25(21)36)22-11-13-33-28(31)35-22/h4-15H,16H2,1-3H3,(H2,31,33,35)
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90n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50396610
PNG
(CHEMBL2171929 | US8765940, 4-(3,3-dimethyl-6-(4-mo...)
Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(cc12)N1CCOCC1)-c1ccccn1
Show InChI InChI=1S/C28H28FN5O/c1-18-25(22-6-4-5-9-30-22)32-23-14-19(29)7-8-21(23)26(18)34-17-28(2,3)27-24(34)15-20(16-31-27)33-10-12-35-13-11-33/h4-9,14-16H,10-13,17H2,1-3H3
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92n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50396617
PNG
(CHEMBL2171925 | US8765940, (1-(7-fluoro-3-methyl-2...)
Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC(CO)(CO)c2ccc(cc12)N1CCOCC1)-c1ccccn1
Show InChI InChI=1S/C29H29FN4O3/c1-19-27(24-4-2-3-9-31-24)32-25-14-20(30)5-7-22(25)28(19)34-16-29(17-35,18-36)23-8-6-21(15-26(23)34)33-10-12-37-13-11-33/h2-9,14-15,35-36H,10-13,16-18H2,1H3
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154n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50396617
PNG
(CHEMBL2171925 | US8765940, (1-(7-fluoro-3-methyl-2...)
Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC(CO)(CO)c2ccc(cc12)N1CCOCC1)-c1ccccn1
Show InChI InChI=1S/C29H29FN4O3/c1-19-27(24-4-2-3-9-31-24)32-25-14-20(30)5-7-22(25)28(19)34-16-29(17-35,18-36)23-8-6-21(15-26(23)34)33-10-12-37-13-11-33/h2-9,14-15,35-36H,10-13,16-18H2,1H3
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269n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50396615
PNG
(CHEMBL2171928 | US8765940, 4-(1-(7-fluoro-3-methyl...)
Show SMILES Cc1cc(nc(N)n1)-c1ccc2c(c1)N(CC2(C)C)c1c(C)c(nc2cc(F)ccc12)-c1ccccn1
Show InChI InChI=1S/C30H27FN6/c1-17-13-24(36-29(32)34-17)19-8-11-22-26(14-19)37(16-30(22,3)4)28-18(2)27(23-7-5-6-12-33-23)35-25-15-20(31)9-10-21(25)28/h5-15H,16H2,1-4H3,(H2,32,34,36)
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364n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50396613
PNG
(CHEMBL2171924 | US8765940, 1-(7-fluoro-3-methyl-2-...)
Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC2(CS(=O)(=O)C2)c2ccc(cc12)N1CCOCC1)-c1ccccn1
Show InChI InChI=1S/C29H27FN4O3S/c1-19-27(24-4-2-3-9-31-24)32-25-14-20(30)5-7-22(25)28(19)34-16-29(17-38(35,36)18-29)23-8-6-21(15-26(23)34)33-10-12-37-13-11-33/h2-9,14-15H,10-13,16-18H2,1H3
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395n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50396615
PNG
(CHEMBL2171928 | US8765940, 4-(1-(7-fluoro-3-methyl...)
Show SMILES Cc1cc(nc(N)n1)-c1ccc2c(c1)N(CC2(C)C)c1c(C)c(nc2cc(F)ccc12)-c1ccccn1
Show InChI InChI=1S/C30H27FN6/c1-17-13-24(36-29(32)34-17)19-8-11-22-26(14-19)37(16-30(22,3)4)28-18(2)27(23-7-5-6-12-33-23)35-25-15-20(31)9-10-21(25)28/h5-15H,16H2,1-4H3,(H2,32,34,36)
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449n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50396614
PNG
(CHEMBL2171931 | US8765940, 1'-(7-fluoro-3-meth...)
Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(cc12)N1CCOCC1)-c1ccccn1
Show InChI InChI=1S/C30H30FN5O2/c1-20-27(24-4-2-3-9-32-24)34-25-16-21(31)5-6-23(25)28(20)36-19-30(7-12-37-13-8-30)29-26(36)17-22(18-33-29)35-10-14-38-15-11-35/h2-6,9,16-18H,7-8,10-15,19H2,1H3
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509n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50396616
PNG
(CHEMBL2171930 | US8765940, 4-(1-(7-fluoro-3-methyl...)
Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(cc12)-c1ccnc(N)n1)-c1ccccn1
Show InChI InChI=1S/C28H24FN7/c1-16-24(21-6-4-5-10-31-21)34-22-13-18(29)7-8-19(22)25(16)36-15-28(2,3)26-23(36)12-17(14-33-26)20-9-11-32-27(30)35-20/h4-14H,15H2,1-3H3,(H2,30,32,35)
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510n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50396610
PNG
(CHEMBL2171929 | US8765940, 4-(3,3-dimethyl-6-(4-mo...)
Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(cc12)N1CCOCC1)-c1ccccn1
Show InChI InChI=1S/C28H28FN5O/c1-18-25(22-6-4-5-9-30-22)32-23-14-19(29)7-8-21(23)26(18)34-17-28(2,3)27-24(34)15-20(16-31-27)33-10-12-35-13-11-33/h4-9,14-16H,10-13,17H2,1-3H3
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1.72E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50396614
PNG
(CHEMBL2171931 | US8765940, 1'-(7-fluoro-3-meth...)
Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(cc12)N1CCOCC1)-c1ccccn1
Show InChI InChI=1S/C30H30FN5O2/c1-20-27(24-4-2-3-9-32-24)34-25-16-21(31)5-6-23(25)28(20)36-19-30(7-12-37-13-8-30)29-26(36)17-22(18-33-29)35-10-14-38-15-11-35/h2-6,9,16-18H,7-8,10-15,19H2,1H3
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3.25E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50396611
PNG
(CHEMBL2171927 | US8765940, 4-(1-(7-fluoro-3-methyl...)
Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(cc12)-c1ccnc(N)n1)-c1ccccn1
Show InChI InChI=1S/C29H25FN6/c1-17-26(23-6-4-5-12-32-23)34-24-15-19(30)8-9-20(24)27(17)36-16-29(2,3)21-10-7-18(14-25(21)36)22-11-13-33-28(31)35-22/h4-15H,16H2,1-3H3,(H2,31,33,35)
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3.54E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50396613
PNG
(CHEMBL2171924 | US8765940, 1-(7-fluoro-3-methyl-2-...)
Show SMILES Cc1c(nc2cc(F)ccc2c1N1CC2(CS(=O)(=O)C2)c2ccc(cc12)N1CCOCC1)-c1ccccn1
Show InChI InChI=1S/C29H27FN4O3S/c1-19-27(24-4-2-3-9-31-24)32-25-14-20(30)5-7-22(25)28(19)34-16-29(17-38(35,36)18-29)23-8-6-21(15-26(23)34)33-10-12-37-13-11-33/h2-9,14-15H,10-13,16-18H2,1H3
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7.34E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma by ATP bioluminescence assay


J Med Chem 55: 7667-85 (2012)


Article DOI: 10.1021/jm300679u
BindingDB Entry DOI: 10.7270/Q2J38TQ0
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50312775
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1cccc(F)c1 |r|
Show InChI InChI=1S/C27H24FN3O2/c1-18-17-30(13-14-31(18)27(33)23-10-7-20-11-12-29-25(20)16-23)26(32)21-8-5-19(6-9-21)22-3-2-4-24(28)15-22/h2-12,15-16,18,29H,13-14,17H2,1H3/t18-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50312776
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C27H25N3O2/c1-19-18-29(26(31)23-10-7-21(8-11-23)20-5-3-2-4-6-20)15-16-30(19)27(32)24-12-9-22-13-14-28-25(22)17-24/h2-14,17,19,28H,15-16,18H2,1H3/t19-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50312777
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES COc1ccccc1-c1ccc(cc1)C(=O)N1CCN([C@@H](C)C1)C(=O)c1ccc2cc[nH]c2c1 |r|
Show InChI InChI=1S/C28H27N3O3/c1-19-18-30(15-16-31(19)28(33)23-12-9-21-13-14-29-25(21)17-23)27(32)22-10-7-20(8-11-22)24-5-3-4-6-26(24)34-2/h3-14,17,19,29H,15-16,18H2,1-2H3/t19-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50312778
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1ccccc1F |r|
Show InChI InChI=1S/C27H24FN3O2/c1-18-17-30(14-15-31(18)27(33)22-11-8-20-12-13-29-25(20)16-22)26(32)21-9-6-19(7-10-21)23-4-2-3-5-24(23)28/h2-13,16,18,29H,14-15,17H2,1H3/t18-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50312779
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1ccccc1Cl |r|
Show InChI InChI=1S/C27H24ClN3O2/c1-18-17-30(14-15-31(18)27(33)22-11-8-20-12-13-29-25(20)16-22)26(32)21-9-6-19(7-10-21)23-4-2-3-5-24(23)28/h2-13,16,18,29H,14-15,17H2,1H3/t18-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50312780
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C28H24F3N3O2/c1-18-17-33(14-15-34(18)27(36)22-11-8-20-12-13-32-25(20)16-22)26(35)21-9-6-19(7-10-21)23-4-2-3-5-24(23)28(29,30)31/h2-13,16,18,32H,14-15,17H2,1H3/t18-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50312766
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1ccccc1C |r|
Show InChI InChI=1S/C28H27N3O2/c1-19-5-3-4-6-25(19)21-7-10-23(11-8-21)27(32)30-15-16-31(20(2)18-30)28(33)24-12-9-22-13-14-29-26(22)17-24/h3-14,17,20,29H,15-16,18H2,1-2H3/t20-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50312767
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES COc1ccc(cc1)-c1ccc(cc1)C(=O)N1CCN([C@@H](C)C1)C(=O)c1ccc2cc[nH]c2c1 |r|
Show InChI InChI=1S/C28H27N3O3/c1-19-18-30(15-16-31(19)28(33)24-8-5-22-13-14-29-26(22)17-24)27(32)23-6-3-20(4-7-23)21-9-11-25(34-2)12-10-21/h3-14,17,19,29H,15-16,18H2,1-2H3/t19-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50312768
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C28H24F3N3O3/c1-18-17-33(14-15-34(18)27(36)23-7-4-21-12-13-32-25(21)16-23)26(35)22-5-2-19(3-6-22)20-8-10-24(11-9-20)37-28(29,30)31/h2-13,16,18,32H,14-15,17H2,1H3/t18-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50312769
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C27H24FN3O2/c1-18-17-30(14-15-31(18)27(33)23-7-4-21-12-13-29-25(21)16-23)26(32)22-5-2-19(3-6-22)20-8-10-24(28)11-9-20/h2-13,16,18,29H,14-15,17H2,1H3/t18-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of NET


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50312770
PNG
((4-(1H-indole-6-carbonyl)piperazin-1-yl)(biphenyl-...)
Show SMILES O=C(N1CCN(CC1)C(=O)c1ccc2cc[nH]c2c1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C26H23N3O2/c30-25(22-9-6-20(7-10-22)19-4-2-1-3-5-19)28-14-16-29(17-15-28)26(31)23-11-8-21-12-13-27-24(21)18-23/h1-13,18,27H,14-17H2
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50312771
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES COc1cccc(c1)-c1ccc(cc1)C(=O)N1CCN([C@@H](C)C1)C(=O)c1ccc2cc[nH]c2c1 |r|
Show InChI InChI=1S/C28H27N3O3/c1-19-18-30(14-15-31(19)28(33)24-11-8-21-12-13-29-26(21)17-24)27(32)22-9-6-20(7-10-22)23-4-3-5-25(16-23)34-2/h3-13,16-17,19,29H,14-15,18H2,1-2H3/t19-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50312772
PNG
((R)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES COc1cccc(c1)-c1ccc(cc1)C(=O)N1CCN([C@H](C)C1)C(=O)c1ccc2cc[nH]c2c1 |r|
Show InChI InChI=1S/C28H27N3O3/c1-19-18-30(14-15-31(19)28(33)24-11-8-21-12-13-29-26(21)17-24)27(32)22-9-6-20(7-10-22)23-4-3-5-25(16-23)34-2/h3-13,16-17,19,29H,14-15,18H2,1-2H3/t19-/m1/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50312773
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1cccc(OC(F)(F)F)c1 |r|
Show InChI InChI=1S/C28H24F3N3O3/c1-18-17-33(13-14-34(18)27(36)23-10-7-20-11-12-32-25(20)16-23)26(35)21-8-5-19(6-9-21)22-3-2-4-24(15-22)37-28(29,30)31/h2-12,15-16,18,32H,13-14,17H2,1H3/t18-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50312774
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C28H24F3N3O2/c1-18-17-33(13-14-34(18)27(36)23-10-7-20-11-12-32-25(20)16-23)26(35)21-8-5-19(6-9-21)22-3-2-4-24(15-22)28(29,30)31/h2-12,15-16,18,32H,13-14,17H2,1H3/t18-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50312775
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1cccc(F)c1 |r|
Show InChI InChI=1S/C27H24FN3O2/c1-18-17-30(13-14-31(18)27(33)23-10-7-20-11-12-29-25(20)16-23)26(32)21-8-5-19(6-9-21)22-3-2-4-24(28)15-22/h2-12,15-16,18,29H,13-14,17H2,1H3/t18-/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50312776
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C27H25N3O2/c1-19-18-29(26(31)23-10-7-21(8-11-23)20-5-3-2-4-6-20)15-16-30(19)27(32)24-12-9-22-13-14-28-25(22)17-24/h2-14,17,19,28H,15-16,18H2,1H3/t19-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50312777
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES COc1ccccc1-c1ccc(cc1)C(=O)N1CCN([C@@H](C)C1)C(=O)c1ccc2cc[nH]c2c1 |r|
Show InChI InChI=1S/C28H27N3O3/c1-19-18-30(15-16-31(19)28(33)23-12-9-21-13-14-29-25(21)17-23)27(32)22-10-7-20(8-11-22)24-5-3-4-6-26(24)34-2/h3-14,17,19,29H,15-16,18H2,1-2H3/t19-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50312778
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1ccccc1F |r|
Show InChI InChI=1S/C27H24FN3O2/c1-18-17-30(14-15-31(18)27(33)22-11-8-20-12-13-29-25(20)16-22)26(32)21-9-6-19(7-10-21)23-4-2-3-5-24(23)28/h2-13,16,18,29H,14-15,17H2,1H3/t18-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50312779
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1ccccc1Cl |r|
Show InChI InChI=1S/C27H24ClN3O2/c1-18-17-30(14-15-31(18)27(33)22-11-8-20-12-13-29-25(20)16-22)26(32)21-9-6-19(7-10-21)23-4-2-3-5-24(23)28/h2-13,16,18,29H,14-15,17H2,1H3/t18-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50312780
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C28H24F3N3O2/c1-18-17-33(14-15-34(18)27(36)22-11-8-20-12-13-32-25(20)16-22)26(35)21-9-6-19(7-10-21)23-4-2-3-5-24(23)28(29,30)31/h2-13,16,18,32H,14-15,17H2,1H3/t18-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50312766
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1ccccc1C |r|
Show InChI InChI=1S/C28H27N3O2/c1-19-5-3-4-6-25(19)21-7-10-23(11-8-21)27(32)30-15-16-31(20(2)18-30)28(33)24-12-9-22-13-14-29-26(22)17-24/h3-14,17,20,29H,15-16,18H2,1-2H3/t20-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50312767
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES COc1ccc(cc1)-c1ccc(cc1)C(=O)N1CCN([C@@H](C)C1)C(=O)c1ccc2cc[nH]c2c1 |r|
Show InChI InChI=1S/C28H27N3O3/c1-19-18-30(15-16-31(19)28(33)24-8-5-22-13-14-29-26(22)17-24)27(32)23-6-3-20(4-7-23)21-9-11-25(34-2)12-10-21/h3-14,17,19,29H,15-16,18H2,1-2H3/t19-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50312768
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C28H24F3N3O3/c1-18-17-33(14-15-34(18)27(36)23-7-4-21-12-13-32-25(21)16-23)26(35)22-5-2-19(3-6-22)20-8-10-24(11-9-20)37-28(29,30)31/h2-13,16,18,32H,14-15,17H2,1H3/t18-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50312769
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C27H24FN3O2/c1-18-17-30(14-15-31(18)27(33)23-7-4-21-12-13-29-25(21)16-23)26(32)22-5-2-19(3-6-22)20-8-10-24(28)11-9-20/h2-13,16,18,29H,14-15,17H2,1H3/t18-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of histamine H2 receptor


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50312774
PNG
((S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccc2cc[nH]c2c1)C(=O)c1ccc(cc1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C28H24F3N3O2/c1-18-17-33(13-14-34(18)27(36)23-10-7-20-11-12-32-25(20)16-23)26(35)21-8-5-19(6-9-21)22-3-2-4-24(15-22)28(29,30)31/h2-12,15-16,18,32H,13-14,17H2,1H3/t18-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of dopamine D2 rceptor


Bioorg Med Chem Lett 20: 1758-62 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.043
BindingDB Entry DOI: 10.7270/Q2WM1DJD
More data for this
Ligand-Target Pair
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