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Compile Data Set for Download or QSAR

Found 246 hits with Last Name = 'dinh' and Initial = 'dm'   
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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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0.110n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159347
PNG
(CHEMBL3787662 | US9586965, Cpd 1)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nc(Oc3cccc(NC(=O)C=C)c3)c3cc[nH]c3n2)cc1
Show InChI InChI=1S/C26H27N7O2/c1-3-23(34)28-19-5-4-6-21(17-19)35-25-22-11-12-27-24(22)30-26(31-25)29-18-7-9-20(10-8-18)33-15-13-32(2)14-16-33/h3-12,17H,1,13-16H2,2H3,(H,28,34)(H2,27,29,30,31)
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2n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159358
PNG
(CHEMBL3787386)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCC#C)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C20H14ClFN4O2/c1-3-7-28-18-10-16-13(9-17(18)26-19(27)4-2)20(24-11-23-16)25-12-5-6-15(22)14(21)8-12/h1,4-6,8-11H,2,7H2,(H,26,27)(H,23,24,25)
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2n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159353
PNG
(CHEMBL3787220)
Show SMILES Cn1cc(Nc2nc(OC[C@H]3CN(C[C@@H]3F)C(=O)C=C)c3c(Cl)c[nH]c3n2)cn1 |r|
Show InChI InChI=1/C18H19ClFN7O2/c1-3-14(28)27-6-10(13(20)8-27)9-29-17-15-12(19)5-21-16(15)24-18(25-17)23-11-4-22-26(2)7-11/h3-5,7,10,13H,1,6,8-9H2,2H3,(H2,21,23,24,25)/t10-,13+/s2
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3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159352
PNG
(CHEMBL3786802)
Show SMILES Cn1cc(Nc2nc(OC[C@H]3CN(C[C@@H]3C(F)(F)F)C(=O)C=C)c3c(Cl)c[nH]c3n2)cn1 |r|
Show InChI InChI=1/C19H19ClF3N7O2/c1-3-14(31)30-6-10(12(8-30)19(21,22)23)9-32-17-15-13(20)5-24-16(15)27-18(28-17)26-11-4-25-29(2)7-11/h3-5,7,10,12H,1,6,8-9H2,2H3,(H2,24,26,27,28)/t10-,12+/s2
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3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159349
PNG
(CHEMBL3786962)
Show SMILES Cn1cc(Nc2nc(Oc3cccc(NC(=O)C=C)c3)c3cc[nH]c3n2)cn1
Show InChI InChI=1S/C19H17N7O2/c1-3-16(27)22-12-5-4-6-14(9-12)28-18-15-7-8-20-17(15)24-19(25-18)23-13-10-21-26(2)11-13/h3-11H,1H2,2H3,(H,22,27)(H2,20,23,24,25)
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3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159360
PNG
(CHEMBL3786098)
Show SMILES CO[C@H]1CN(C[C@@H]1COc1nc(Nc2cnn(C)c2)nc2[nH]cc(Cl)c12)C(=O)C=C |r|
Show InChI InChI=1/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)/t11-,14+/s2
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4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159356
PNG
(CHEMBL3786523)
Show SMILES COC[C@H]1CN(C[C@@H]1COc1nc(Nc2cnn(C)c2)nc2[nH]cc(Cl)c12)C(=O)C=C |r|
Show InChI InChI=1/C20H24ClN7O3/c1-4-16(29)28-7-12(10-30-3)13(8-28)11-31-19-17-15(21)6-22-18(17)25-20(26-19)24-14-5-23-27(2)9-14/h4-6,9,12-13H,1,7-8,10-11H2,2-3H3,(H2,22,24,25,26)/t12-,13-/s2
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4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50130068
PNG
((S)-2-(6-Fluoro-indol-1-yl)-1-methyl-ethylamine | ...)
Show SMILES C[C@H](N)Cn1ccc2ccc(F)cc12
Show InChI InChI=1S/C11H13FN2/c1-8(13)7-14-5-4-9-2-3-10(12)6-11(9)14/h2-6,8H,7,13H2,1H3/t8-/m0/s1
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4n/an/an/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Binding affinity of compound towards 5-hydroxytryptamine 2C receptor


Bioorg Med Chem Lett 13: 2369-72 (2003)


BindingDB Entry DOI: 10.7270/Q2B857GJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50130081
PNG
(1,2,8,9,10,11-Hexahydro-7H-3-oxa-9,11b-diaza-cyclo...)
Show SMILES C1Cn2c3CCNCCc3c3cccc(O1)c23
Show InChI InChI=1S/C14H16N2O/c1-2-11-10-4-6-15-7-5-12(10)16-8-9-17-13(3-1)14(11)16/h1-3,15H,4-9H2
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4.10n/an/an/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]-DOI radioligand.


Bioorg Med Chem Lett 13: 2369-72 (2003)


BindingDB Entry DOI: 10.7270/Q2B857GJ
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50107877
PNG
((4-Methoxy-indan-2-yl)-dipropyl-amine | CHEMBL4219...)
Show SMILES CCCN(CCC)C1Cc2cccc(OC)c2C1
Show InChI InChI=1S/C16H25NO/c1-4-9-17(10-5-2)14-11-13-7-6-8-16(18-3)15(13)12-14/h6-8,14H,4-5,9-12H2,1-3H3
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4.20n/an/an/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Affinity at D2 dopamine receptor on CHO cell membranes by [3H]-PNU-86170 displacement.


J Med Chem 44: 4716-32 (2001)


BindingDB Entry DOI: 10.7270/Q2ZP45D5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50130081
PNG
(1,2,8,9,10,11-Hexahydro-7H-3-oxa-9,11b-diaza-cyclo...)
Show SMILES C1Cn2c3CCNCCc3c3cccc(O1)c23
Show InChI InChI=1S/C14H16N2O/c1-2-11-10-4-6-15-7-5-12(10)16-8-9-17-13(3-1)14(11)16/h1-3,15H,4-9H2
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4.30n/an/an/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]-DOI radioligand.


Bioorg Med Chem Lett 13: 2369-72 (2003)


BindingDB Entry DOI: 10.7270/Q2B857GJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50130084
PNG
(11-Chloro-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7...)
Show SMILES Clc1c2CCNCCn2c2ccccc12
Show InChI InChI=1S/C12H13ClN2/c13-12-9-3-1-2-4-10(9)15-8-7-14-6-5-11(12)15/h1-4,14H,5-8H2
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4.70n/an/an/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]-DOI radioligand.


Bioorg Med Chem Lett 13: 2369-72 (2003)


BindingDB Entry DOI: 10.7270/Q2B857GJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50130087
PNG
(2,3,4,5-Tetrahydro-1H-[1,4]diazepino[1,7-a]indole ...)
Show SMILES C1Cc2cc3ccccc3n2CCN1
Show InChI InChI=1S/C12H14N2/c1-2-4-12-10(3-1)9-11-5-6-13-7-8-14(11)12/h1-4,9,13H,5-8H2
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4.80n/an/an/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]-DOI radioligand.


Bioorg Med Chem Lett 13: 2369-72 (2003)


BindingDB Entry DOI: 10.7270/Q2B857GJ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50389285
PNG
(CHEMBL2063759)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CCS(=O)(=O)Cc2c(n1)N1C[C@@H]2CC[C@H](C1)O2 |r|
Show InChI InChI=1S/C22H27N5O4S/c1-2-23-22(28)24-15-5-3-14(4-6-15)20-25-19-9-10-32(29,30)13-18(19)21(26-20)27-11-16-7-8-17(12-27)31-16/h3-6,16-17H,2,7-13H2,1H3,(H2,23,24,28)
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5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 22: 5114-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.104
BindingDB Entry DOI: 10.7270/Q29024WG
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50107877
PNG
((4-Methoxy-indan-2-yl)-dipropyl-amine | CHEMBL4219...)
Show SMILES CCCN(CCC)C1Cc2cccc(OC)c2C1
Show InChI InChI=1S/C16H25NO/c1-4-9-17(10-5-2)14-11-13-7-6-8-16(18-3)15(13)12-14/h6-8,14H,4-5,9-12H2,1-3H3
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5.10n/an/an/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards 5-hydroxytryptamine 1A receptor


J Med Chem 44: 4716-32 (2001)


BindingDB Entry DOI: 10.7270/Q2ZP45D5
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50107867
PNG
((R)-2-Dipropylamino-indan-4-ol | (S)-2-Dipropylami...)
Show SMILES CCCN(CCC)C1Cc2cccc(O)c2C1
Show InChI InChI=1S/C15H23NO/c1-3-8-16(9-4-2)13-10-12-6-5-7-15(17)14(12)11-13/h5-7,13,17H,3-4,8-11H2,1-2H3
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5.20n/an/an/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Affinity at D2 dopamine receptor on CHO cell membranes by [3H]-PNU-86170 displacement.


J Med Chem 44: 4716-32 (2001)


BindingDB Entry DOI: 10.7270/Q2ZP45D5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50130072
PNG
(1,2,3,4,5,6-Hexahydro-azepino[4,5-b]indole | CHEMB...)
Show SMILES C1Cc2[nH]c3ccccc3c2CCN1
Show InChI InChI=1S/C12H14N2/c1-2-4-11-9(3-1)10-5-7-13-8-6-12(10)14-11/h1-4,13-14H,5-8H2
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6.10n/an/an/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]-DOI radioligand.


Bioorg Med Chem Lett 13: 2369-72 (2003)


BindingDB Entry DOI: 10.7270/Q2B857GJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50130084
PNG
(11-Chloro-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7...)
Show SMILES Clc1c2CCNCCn2c2ccccc12
Show InChI InChI=1S/C12H13ClN2/c13-12-9-3-1-2-4-10(9)15-8-7-14-6-5-11(12)15/h1-4,14H,5-8H2
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6.5n/an/an/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]-DOI radioligand.


Bioorg Med Chem Lett 13: 2369-72 (2003)


BindingDB Entry DOI: 10.7270/Q2B857GJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50130070
PNG
(11-Methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7...)
Show SMILES Cc1c2CCNCCn2c2ccccc12
Show InChI InChI=1S/C13H16N2/c1-10-11-4-2-3-5-13(11)15-9-8-14-7-6-12(10)15/h2-5,14H,6-9H2,1H3
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6.80n/an/an/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]-DOI radioligand.


Bioorg Med Chem Lett 13: 2369-72 (2003)


BindingDB Entry DOI: 10.7270/Q2B857GJ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50389280
PNG
(CHEMBL2063760)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CS(=O)(=O)Cc2c(n1)N1C[C@@H]2CC[C@H](C1)O2 |r|
Show InChI InChI=1S/C21H25N5O4S/c1-2-22-21(27)23-14-5-3-13(4-6-14)19-24-18-12-31(28,29)11-17(18)20(25-19)26-9-15-7-8-16(10-26)30-15/h3-6,15-16H,2,7-12H2,1H3,(H2,22,23,27)
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7n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 22: 5114-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.104
BindingDB Entry DOI: 10.7270/Q29024WG
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50389290
PNG
(CHEMBL2063756)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CCS(=O)(=O)Cc2c(n1)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C21H27N5O4S/c1-3-22-21(27)23-16-6-4-15(5-7-16)19-24-18-8-11-31(28,29)13-17(18)20(25-19)26-9-10-30-12-14(26)2/h4-7,14H,3,8-13H2,1-2H3,(H2,22,23,27)/t14-/m0/s1
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8n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 22: 5114-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.104
BindingDB Entry DOI: 10.7270/Q29024WG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159354
PNG
(CHEMBL3786220)
Show SMILES Cn1cc(Nc2nc(OC[C@H]3CN(C[C@@H]3O)C(=O)C=C)c3c(Cl)c[nH]c3n2)cn1 |r|
Show InChI InChI=1/C18H20ClN7O3/c1-3-14(28)26-6-10(13(27)8-26)9-29-17-15-12(19)5-20-16(15)23-18(24-17)22-11-4-21-25(2)7-11/h3-5,7,10,13,27H,1,6,8-9H2,2H3,(H2,20,22,23,24)/t10-,13+/s2
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8n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159351
PNG
(CHEMBL3786858)
Show SMILES Cn1cc(Nc2nc(OC[C@@H]3CCN(C3)C(=O)C=C)c3c(Cl)c[nH]c3n2)cn1 |r|
Show InChI InChI=1/C18H20ClN7O2/c1-3-14(27)26-5-4-11(8-26)10-28-17-15-13(19)7-20-16(15)23-18(24-17)22-12-6-21-25(2)9-12/h3,6-7,9,11H,1,4-5,8,10H2,2H3,(H2,20,22,23,24)/t11-/s2
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8n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50130072
PNG
(1,2,3,4,5,6-Hexahydro-azepino[4,5-b]indole | CHEMB...)
Show SMILES C1Cc2[nH]c3ccccc3c2CCN1
Show InChI InChI=1S/C12H14N2/c1-2-4-11-9(3-1)10-5-7-13-8-6-12(10)14-11/h1-4,13-14H,5-8H2
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10n/an/an/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]-DOI radioligand.


Bioorg Med Chem Lett 13: 2369-72 (2003)


BindingDB Entry DOI: 10.7270/Q2B857GJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159359
PNG
(CHEMBL3786812)
Show SMILES CO[C@H]1CN(C[C@@H]1COc1nc(Nc2cnn(CCC#C)c2)nc2[nH]cc(Cl)c12)C(=O)C=C |r|
Show InChI InChI=1/C22H24ClN7O3/c1-4-6-7-30-11-15(8-25-30)26-22-27-20-19(16(23)9-24-20)21(28-22)33-13-14-10-29(18(31)5-2)12-17(14)32-3/h1,5,8-9,11,14,17H,2,6-7,10,12-13H2,3H3,(H2,24,26,27,28)/t14-,17+/s2
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10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50130083
PNG
(2,3,4,5-Tetrahydro-1H-[1,4]diazepino[1,7-a]indole-...)
Show SMILES O=Cc1c2CCNCCn2c2ccccc12
Show InChI InChI=1S/C13H14N2O/c16-9-11-10-3-1-2-4-12(10)15-8-7-14-6-5-13(11)15/h1-4,9,14H,5-8H2
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12n/an/an/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]-DOI radioligand.


Bioorg Med Chem Lett 13: 2369-72 (2003)


BindingDB Entry DOI: 10.7270/Q2B857GJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50130070
PNG
(11-Methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7...)
Show SMILES Cc1c2CCNCCn2c2ccccc12
Show InChI InChI=1S/C13H16N2/c1-10-11-4-2-3-5-13(11)15-9-8-14-7-6-12(10)15/h2-5,14H,6-9H2,1H3
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12n/an/an/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]-DOI radioligand.


Bioorg Med Chem Lett 13: 2369-72 (2003)


BindingDB Entry DOI: 10.7270/Q2B857GJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50130082
PNG
(3-Methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-...)
Show SMILES CN1CCc2cc3ccccc3n2CC1
Show InChI InChI=1S/C13H16N2/c1-14-7-6-12-10-11-4-2-3-5-13(11)15(12)9-8-14/h2-5,10H,6-9H2,1H3
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13n/an/an/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]-DOI radioligand.


Bioorg Med Chem Lett 13: 2369-72 (2003)


BindingDB Entry DOI: 10.7270/Q2B857GJ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50389287
PNG
(CHEMBL2063752)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CS(=O)(=O)Cc2c(n1)N1CCOC[C@H]1C |r|
Show InChI InChI=1S/C20H25N5O4S/c1-3-21-20(26)22-15-6-4-14(5-7-15)18-23-17-12-30(27,28)11-16(17)19(24-18)25-8-9-29-10-13(25)2/h4-7,13H,3,8-12H2,1-2H3,(H2,21,22,26)/t13-/m1/s1
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13n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 22: 5114-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.104
BindingDB Entry DOI: 10.7270/Q29024WG
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50107874
PNG
((5,6-Dimethoxy-indan-2-yl)-propyl-(2-thiophen-3-yl...)
Show SMILES CCCN(CCc1ccsc1)C1Cc2cc(OC)c(OC)cc2C1
Show InChI InChI=1S/C20H27NO2S/c1-4-7-21(8-5-15-6-9-24-14-15)18-10-16-12-19(22-2)20(23-3)13-17(16)11-18/h6,9,12-14,18H,4-5,7-8,10-11H2,1-3H3
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14n/an/an/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]-spiperone displacement.


J Med Chem 44: 4716-32 (2001)


BindingDB Entry DOI: 10.7270/Q2ZP45D5
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50107870
PNG
(2-Dipropylamino-indan-5-ol | CHEMBL16409)
Show SMILES CCCN(CCC)C1Cc2ccc(O)cc2C1
Show InChI InChI=1S/C15H23NO/c1-3-7-16(8-4-2)14-9-12-5-6-15(17)11-13(12)10-14/h5-6,11,14,17H,3-4,7-10H2,1-2H3
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14n/an/an/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]-spiperone displacement.


J Med Chem 44: 4716-32 (2001)


BindingDB Entry DOI: 10.7270/Q2ZP45D5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50130088
PNG
(7-(2-Trifluoromethyl-phenyl)-2,3,4,5,11,11a-hexahy...)
Show SMILES FC(F)(F)c1ccccc1-c1cccc2CC3CCNCCN3c12
Show InChI InChI=1S/C19H19F3N2/c20-19(21,22)17-7-2-1-5-15(17)16-6-3-4-13-12-14-8-9-23-10-11-24(14)18(13)16/h1-7,14,23H,8-12H2
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14n/an/an/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]-DOI radioligand.


Bioorg Med Chem Lett 13: 2369-72 (2003)


BindingDB Entry DOI: 10.7270/Q2B857GJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159348
PNG
(CHEMBL3786453)
Show SMILES Cn1ccc(Nc2nc(Oc3cccc(NC(=O)C=C)c3)c3cc[nH]c3n2)n1
Show InChI InChI=1S/C19H17N7O2/c1-3-16(27)21-12-5-4-6-13(11-12)28-18-14-7-9-20-17(14)23-19(24-18)22-15-8-10-26(2)25-15/h3-11H,1H2,2H3,(H,21,27)(H2,20,22,23,24,25)
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14n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50389288
PNG
(CHEMBL2063753)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CS(=O)(=O)Cc2c(n1)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C20H25N5O4S/c1-3-21-20(26)22-15-6-4-14(5-7-15)18-23-17-12-30(27,28)11-16(17)19(24-18)25-8-9-29-10-13(25)2/h4-7,13H,3,8-12H2,1-2H3,(H2,21,22,26)/t13-/m0/s1
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15n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 22: 5114-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.104
BindingDB Entry DOI: 10.7270/Q29024WG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159355
PNG
(CHEMBL3786647)
Show SMILES Cn1cc(Nc2nc(OC[C@H]3CN(C[C@@H]3CO)C(=O)C=C)c3c(Cl)c[nH]c3n2)cn1 |r|
Show InChI InChI=1/C19H22ClN7O3/c1-3-15(29)27-6-11(9-28)12(7-27)10-30-18-16-14(20)5-21-17(16)24-19(25-18)23-13-4-22-26(2)8-13/h3-5,8,11-12,28H,1,6-7,9-10H2,2H3,(H2,21,23,24,25)/t11-,12-/s2
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15n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50130087
PNG
(2,3,4,5-Tetrahydro-1H-[1,4]diazepino[1,7-a]indole ...)
Show SMILES C1Cc2cc3ccccc3n2CCN1
Show InChI InChI=1S/C12H14N2/c1-2-4-12-10(3-1)9-11-5-6-13-7-8-14(11)12/h1-4,9,13H,5-8H2
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18n/an/an/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]-DOI radioligand.


Bioorg Med Chem Lett 13: 2369-72 (2003)


BindingDB Entry DOI: 10.7270/Q2B857GJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50130095
PNG
(6-Methyl-1,2,3,4,5,6-hexahydro-azepino[4,5-b]indol...)
Show SMILES Cn1c2CCNCCc2c2ccccc12
Show InChI InChI=1S/C13H16N2/c1-15-12-5-3-2-4-10(12)11-6-8-14-9-7-13(11)15/h2-5,14H,6-9H2,1H3
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19n/an/an/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]-DOI radioligand.


Bioorg Med Chem Lett 13: 2369-72 (2003)


BindingDB Entry DOI: 10.7270/Q2B857GJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50130095
PNG
(6-Methyl-1,2,3,4,5,6-hexahydro-azepino[4,5-b]indol...)
Show SMILES Cn1c2CCNCCc2c2ccccc12
Show InChI InChI=1S/C13H16N2/c1-15-12-5-3-2-4-10(12)11-6-8-14-9-7-13(11)15/h2-5,14H,6-9H2,1H3
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19n/an/an/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]-DOI radioligand.


Bioorg Med Chem Lett 13: 2369-72 (2003)


BindingDB Entry DOI: 10.7270/Q2B857GJ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50107867
PNG
((R)-2-Dipropylamino-indan-4-ol | (S)-2-Dipropylami...)
Show SMILES CCCN(CCC)C1Cc2cccc(O)c2C1
Show InChI InChI=1S/C15H23NO/c1-3-8-16(9-4-2)13-10-12-6-5-7-15(17)14(12)11-13/h5-7,13,17H,3-4,8-11H2,1-2H3
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19.5n/an/an/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards 5-hydroxytryptamine 1A receptor


J Med Chem 44: 4716-32 (2001)


BindingDB Entry DOI: 10.7270/Q2ZP45D5
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50107883
PNG
(CHEMBL142535 | [2-(4-Bromo-phenyl)-ethyl]-(5,6-dim...)
Show SMILES CCCN(CCc1ccc(Br)cc1)C1Cc2cc(OC)c(OC)cc2C1
Show InChI InChI=1S/C22H28BrNO2/c1-4-10-24(11-9-16-5-7-19(23)8-6-16)20-12-17-14-21(25-2)22(26-3)15-18(17)13-20/h5-8,14-15,20H,4,9-13H2,1-3H3
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22n/an/an/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]-spiperone displacement.


J Med Chem 44: 4716-32 (2001)


BindingDB Entry DOI: 10.7270/Q2ZP45D5
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50107882
PNG
((5,6-Dimethoxy-indan-2-yl)-(3-phenyl-propyl)-propy...)
Show SMILES CCCN(CCCc1ccccc1)C1Cc2cc(OC)c(OC)cc2C1
Show InChI InChI=1S/C23H31NO2/c1-4-12-24(13-8-11-18-9-6-5-7-10-18)21-14-19-16-22(25-2)23(26-3)17-20(19)15-21/h5-7,9-10,16-17,21H,4,8,11-15H2,1-3H3
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23n/an/an/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]-spiperone displacement.


J Med Chem 44: 4716-32 (2001)


BindingDB Entry DOI: 10.7270/Q2ZP45D5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50130089
PNG
(7-(2-Chloro-phenyl)-2,3,4,5,11,11a-hexahydro-1H-[1...)
Show SMILES Clc1ccccc1-c1cccc2CC3CCNCCN3c12
Show InChI InChI=1S/C18H19ClN2/c19-17-7-2-1-5-15(17)16-6-3-4-13-12-14-8-9-20-10-11-21(14)18(13)16/h1-7,14,20H,8-12H2
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23n/an/an/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]-DOI radioligand.


Bioorg Med Chem Lett 13: 2369-72 (2003)


BindingDB Entry DOI: 10.7270/Q2B857GJ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50389281
PNG
(CHEMBL2063751)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CS(=O)(=O)Cc2c(n1)N1CCOCC1
Show InChI InChI=1S/C19H23N5O4S/c1-2-20-19(25)21-14-5-3-13(4-6-14)17-22-16-12-29(26,27)11-15(16)18(23-17)24-7-9-28-10-8-24/h3-6H,2,7-12H2,1H3,(H2,20,21,25)
PDB
MMDB

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25n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 22: 5114-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.104
BindingDB Entry DOI: 10.7270/Q29024WG
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50161753
PNG
(CHEMBL554984 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |wU:10.10,(-6.01,-2.41,;-4.68,-1.64,;-3.35,-2.41,;-2.01,-1.64,;-2.01,-.08,;-3.35,.69,;-4.68,-.08,;-.68,.69,;-.69,2.23,;.66,-.08,;1.99,.69,;1.98,2.23,;3.25,3,;4.04,1.67,;2.55,1.28,;3.32,-.08,;4.65,.69,;4.65,2.23,)|
Show InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1
PDB

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27n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of methyllycaconitine (MLA) binding to Nicotinic acetylcholine receptor alpha-7 in rat brain homogenates


J Med Chem 48: 905-8 (2005)


Article DOI: 10.1021/jm049363q
BindingDB Entry DOI: 10.7270/Q2ZC83MF
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50107869
PNG
((5,6-Dimethoxy-indan-2-yl)-phenethyl-propyl-amine ...)
Show SMILES CCCN(CCc1ccccc1)C1Cc2cc(OC)c(OC)cc2C1
Show InChI InChI=1S/C22H29NO2/c1-4-11-23(12-10-17-8-6-5-7-9-17)20-13-18-15-21(24-2)22(25-3)16-19(18)14-20/h5-9,15-16,20H,4,10-14H2,1-3H3
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27n/an/an/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Affinity at D2 dopamine receptor on CHO cell membranes by [3H]-PNU-86170 displacement.


J Med Chem 44: 4716-32 (2001)


BindingDB Entry DOI: 10.7270/Q2ZP45D5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50130082
PNG
(3-Methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-...)
Show SMILES CN1CCc2cc3ccccc3n2CC1
Show InChI InChI=1S/C13H16N2/c1-14-7-6-12-10-11-4-2-3-5-13(11)15(12)9-8-14/h2-5,10H,6-9H2,1H3
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28n/an/an/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]-DOI radioligand.


Bioorg Med Chem Lett 13: 2369-72 (2003)


BindingDB Entry DOI: 10.7270/Q2B857GJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50130083
PNG
(2,3,4,5-Tetrahydro-1H-[1,4]diazepino[1,7-a]indole-...)
Show SMILES O=Cc1c2CCNCCn2c2ccccc12
Show InChI InChI=1S/C13H14N2O/c16-9-11-10-3-1-2-4-12(10)15-8-7-14-6-5-13(11)15/h1-4,9,14H,5-8H2
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29n/an/an/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]-DOI radioligand.


Bioorg Med Chem Lett 13: 2369-72 (2003)


BindingDB Entry DOI: 10.7270/Q2B857GJ
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50107873
PNG
((5,6-Dimethoxy-indan-2-yl)-[2-(3,4-dimethoxy-pheny...)
Show SMILES CCCN(CCc1ccc(OC)c(OC)c1)C1Cc2cc(OC)c(OC)cc2C1
Show InChI InChI=1S/C24H33NO4/c1-6-10-25(11-9-17-7-8-21(26-2)22(12-17)27-3)20-13-18-15-23(28-4)24(29-5)16-19(18)14-20/h7-8,12,15-16,20H,6,9-11,13-14H2,1-5H3
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29n/an/an/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]-spiperone displacement.


J Med Chem 44: 4716-32 (2001)


BindingDB Entry DOI: 10.7270/Q2ZP45D5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50130098
PNG
(3-Ethyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a...)
Show SMILES CCN1CCc2cc3ccccc3n2CC1
Show InChI InChI=1S/C14H18N2/c1-2-15-8-7-13-11-12-5-3-4-6-14(12)16(13)10-9-15/h3-6,11H,2,7-10H2,1H3
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30n/an/an/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]-DOI radioligand.


Bioorg Med Chem Lett 13: 2369-72 (2003)


BindingDB Entry DOI: 10.7270/Q2B857GJ
More data for this
Ligand-Target Pair
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