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Compile Data Set for Download or QSAR

Found 463 hits with Last Name = 'witt' and Initial = 'f'   
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
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50218750
PNG
(CHEMBL299498)
Show SMILES Cn1ccc2cc(NC(=O)Nc3ccnc4ccccc34)ccc12
Show InChI InChI=1S/C19H16N4O/c1-23-11-9-13-12-14(6-7-18(13)23)21-19(24)22-17-8-10-20-16-5-3-2-4-15(16)17/h2-12H,1H3,(H2,20,21,22,24)
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 2.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2B receptor

Bioorg Med Chem Lett 11: 1907-10 (2001)


BindingDB Entry DOI: 10.7270/Q2G16318
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50218751
PNG
(CHEMBL300835)
Show SMILES Cc1cc2cc(NC(=O)Nc3ccnc4ccccc34)ccc2n1C
Show InChI InChI=1S/C20H18N4O/c1-13-11-14-12-15(7-8-19(14)24(13)2)22-20(25)23-18-9-10-21-17-6-4-3-5-16(17)18/h3-12H,1-2H3,(H2,21,22,23,25)
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 4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2B receptor

Bioorg Med Chem Lett 11: 1907-10 (2001)


BindingDB Entry DOI: 10.7270/Q2G16318
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Rattus norvegicus (Rat))		BDBM50167898
PNG
(CHEMBL85606 | N-((1r,4r)-4-(2-(6-cyano-3,4-dihydro...)
Show SMILES O=C(NC1CC[C@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c1ccnc2ccccc12 |wD:6.6,(-3.87,-1.76,;-3.86,-3.3,;-2.52,-4.08,;-1.18,-3.3,;-1.19,-1.76,;.15,-.99,;1.48,-1.76,;2.83,-.99,;4.16,-1.76,;5.49,-.99,;5.49,.54,;6.84,1.31,;8.17,.53,;9.5,1.3,;10.83,.53,;10.81,-1.01,;9.48,-1.78,;8.16,-1.01,;6.84,-1.78,;12.17,1.29,;13.5,2.07,;1.48,-3.3,;.15,-4.08,;-5.19,-4.09,;-5.19,-5.64,;-6.54,-6.41,;-7.87,-5.64,;-7.87,-4.09,;-9.19,-3.33,;-9.2,-1.81,;-7.87,-1.03,;-6.54,-1.78,;-6.54,-3.33,)|
Show InChI InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)/t20-,24?
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 10.7n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 294: 1154-65 (2000)


BindingDB Entry DOI: 10.7270/Q2K35S7G
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50167898
PNG
(CHEMBL85606 | N-((1r,4r)-4-(2-(6-cyano-3,4-dihydro...)
Show SMILES O=C(NC1CC[C@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c1ccnc2ccccc12 |wD:6.6,(-3.87,-1.76,;-3.86,-3.3,;-2.52,-4.08,;-1.18,-3.3,;-1.19,-1.76,;.15,-.99,;1.48,-1.76,;2.83,-.99,;4.16,-1.76,;5.49,-.99,;5.49,.54,;6.84,1.31,;8.17,.53,;9.5,1.3,;10.83,.53,;10.81,-1.01,;9.48,-1.78,;8.16,-1.01,;6.84,-1.78,;12.17,1.29,;13.5,2.07,;1.48,-3.3,;.15,-4.08,;-5.19,-4.09,;-5.19,-5.64,;-6.54,-6.41,;-7.87,-5.64,;-7.87,-4.09,;-9.19,-3.33,;-9.2,-1.81,;-7.87,-1.03,;-6.54,-1.78,;-6.54,-3.33,)|
Show InChI InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)/t20-,24?
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 11.2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 294: 1154-65 (2000)


BindingDB Entry DOI: 10.7270/Q2K35S7G
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50218748
PNG
(CHEMBL301209)
Show SMILES CN1CCc2cc(NC(=O)Nc3ccnc4ccccc34)ccc12
Show InChI InChI=1S/C19H18N4O/c1-23-11-9-13-12-14(6-7-18(13)23)21-19(24)22-17-8-10-20-16-5-3-2-4-15(16)17/h2-8,10,12H,9,11H2,1H3,(H2,20,21,22,24)
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 13n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2B receptor

Bioorg Med Chem Lett 11: 1907-10 (2001)


BindingDB Entry DOI: 10.7270/Q2G16318
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50218752
PNG
(CHEMBL56557)
Show SMILES COc1ccc(NC(=O)Nc2ccnc3ccccc23)cc1Cl
Show InChI InChI=1S/C17H14ClN3O2/c1-23-16-7-6-11(10-13(16)18)20-17(22)21-15-8-9-19-14-5-3-2-4-12(14)15/h2-10H,1H3,(H2,19,20,21,22)
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 16n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2B receptor

Bioorg Med Chem Lett 11: 1907-10 (2001)


BindingDB Entry DOI: 10.7270/Q2G16318
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50218750
PNG
(CHEMBL299498)
Show SMILES Cn1ccc2cc(NC(=O)Nc3ccnc4ccccc34)ccc12
Show InChI InChI=1S/C19H16N4O/c1-23-11-9-13-12-14(6-7-18(13)23)21-19(24)22-17-8-10-20-16-5-3-2-4-15(16)17/h2-12H,1H3,(H2,20,21,22,24)
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 25n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor

Bioorg Med Chem Lett 11: 1907-10 (2001)


BindingDB Entry DOI: 10.7270/Q2G16318
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50218749
PNG
(CHEMBL54062)
Show SMILES CSc1ccc(NC(=O)Nc2ccnc3ccccc23)cc1
Show InChI InChI=1S/C17H15N3OS/c1-22-13-8-6-12(7-9-13)19-17(21)20-16-10-11-18-15-5-3-2-4-14(15)16/h2-11H,1H3,(H2,18,19,20,21)
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 32n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor

Bioorg Med Chem Lett 11: 1907-10 (2001)


BindingDB Entry DOI: 10.7270/Q2G16318
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50218749
PNG
(CHEMBL54062)
Show SMILES CSc1ccc(NC(=O)Nc2ccnc3ccccc23)cc1
Show InChI InChI=1S/C17H15N3OS/c1-22-13-8-6-12(7-9-13)19-17(21)20-16-10-11-18-15-5-3-2-4-14(15)16/h2-11H,1H3,(H2,18,19,20,21)
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 32n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2B receptor

Bioorg Med Chem Lett 11: 1907-10 (2001)


BindingDB Entry DOI: 10.7270/Q2G16318
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50218745
PNG
(CHEMBL57135)
Show SMILES CCN(CC)c1ccc(NC(=O)Nc2ccnc3ccccc23)cc1
Show InChI InChI=1S/C20H22N4O/c1-3-24(4-2)16-11-9-15(10-12-16)22-20(25)23-19-13-14-21-18-8-6-5-7-17(18)19/h5-14H,3-4H2,1-2H3,(H2,21,22,23,25)
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 32n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor

Bioorg Med Chem Lett 11: 1907-10 (2001)


BindingDB Entry DOI: 10.7270/Q2G16318
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50555575
PNG
(C-18112003-G | GNS-1480 | GNS1480 | JNJ-73841937-A...)
Show SMILES COc1cc(N2CCOCC2)c(NC(=O)C=C)cc1Nc1nccc(n1)-n1cc(CN(C)C)c(n1)-c1ccccc1
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 34n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00213
BindingDB Entry DOI: 10.7270/Q2BG2T07
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50218752
PNG
(CHEMBL56557)
Show SMILES COc1ccc(NC(=O)Nc2ccnc3ccccc23)cc1Cl
Show InChI InChI=1S/C17H14ClN3O2/c1-23-16-7-6-11(10-13(16)18)20-17(22)21-15-8-9-19-14-5-3-2-4-12(14)15/h2-10H,1H3,(H2,19,20,21,22)
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 50n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor

Bioorg Med Chem Lett 11: 1907-10 (2001)


BindingDB Entry DOI: 10.7270/Q2G16318
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50218745
PNG
(CHEMBL57135)
Show SMILES CCN(CC)c1ccc(NC(=O)Nc2ccnc3ccccc23)cc1
Show InChI InChI=1S/C20H22N4O/c1-3-24(4-2)16-11-9-15(10-12-16)22-20(25)23-19-13-14-21-18-8-6-5-7-17(18)19/h5-14H,3-4H2,1-2H3,(H2,21,22,23,25)
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 50n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2B receptor

Bioorg Med Chem Lett 11: 1907-10 (2001)


BindingDB Entry DOI: 10.7270/Q2G16318
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50218748
PNG
(CHEMBL301209)
Show SMILES CN1CCc2cc(NC(=O)Nc3ccnc4ccccc34)ccc12
Show InChI InChI=1S/C19H18N4O/c1-23-11-9-13-12-14(6-7-18(13)23)21-19(24)22-17-8-10-20-16-5-3-2-4-15(16)17/h2-8,10,12H,9,11H2,1H3,(H2,20,21,22,24)
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 50n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor

Bioorg Med Chem Lett 11: 1907-10 (2001)


BindingDB Entry DOI: 10.7270/Q2G16318
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50218751
PNG
(CHEMBL300835)
Show SMILES Cc1cc2cc(NC(=O)Nc3ccnc4ccccc34)ccc2n1C
Show InChI InChI=1S/C20H18N4O/c1-13-11-14-12-15(7-8-19(14)24(13)2)22-20(25)23-18-9-10-21-17-6-4-3-5-16(17)18/h3-12H,1-2H3,(H2,21,22,23,25)
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 79n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor

Bioorg Med Chem Lett 11: 1907-10 (2001)


BindingDB Entry DOI: 10.7270/Q2G16318
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50218747
PNG
(CHEMBL417753)
Show SMILES CN(C)c1ccc(NC(=O)Nc2ccnc3ccccc23)cc1
Show InChI InChI=1S/C18H18N4O/c1-22(2)14-9-7-13(8-10-14)20-18(23)21-17-11-12-19-16-6-4-3-5-15(16)17/h3-12H,1-2H3,(H2,19,20,21,23)
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 79n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2B receptor

Bioorg Med Chem Lett 11: 1907-10 (2001)


BindingDB Entry DOI: 10.7270/Q2G16318
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50238177
PNG
(CHEMBL4098072)
Show SMILES COc1ccc(NC(=O)C=C)cc1Nc1cc(ccn1)-c1[nH]c(SC)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C25H22FN5O2S/c1-4-22(32)28-18-9-10-20(33-2)19(14-18)29-21-13-16(11-12-27-21)24-23(30-25(31-24)34-3)15-5-7-17(26)8-6-15/h4-14H,1H2,2-3H3,(H,27,29)(H,28,32)(H,30,31)
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 99n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00213
BindingDB Entry DOI: 10.7270/Q2BG2T07
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50218747
PNG
(CHEMBL417753)
Show SMILES CN(C)c1ccc(NC(=O)Nc2ccnc3ccccc23)cc1
Show InChI InChI=1S/C18H18N4O/c1-22(2)14-9-7-13(8-10-14)20-18(23)21-17-11-12-19-16-6-4-3-5-15(16)17/h3-12H,1-2H3,(H2,19,20,21,23)
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 126n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor

Bioorg Med Chem Lett 11: 1907-10 (2001)


BindingDB Entry DOI: 10.7270/Q2G16318
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50238177
PNG
(CHEMBL4098072)
Show SMILES COc1ccc(NC(=O)C=C)cc1Nc1cc(ccn1)-c1[nH]c(SC)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C25H22FN5O2S/c1-4-22(32)28-18-9-10-20(33-2)19(14-18)29-21-13-16(11-12-27-21)24-23(30-25(31-24)34-3)15-5-7-17(26)8-6-15/h4-14H,1H2,2-3H3,(H,27,29)(H,28,32)(H,30,31)
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 142n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00213
BindingDB Entry DOI: 10.7270/Q2BG2T07
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50238177
PNG
(CHEMBL4098072)
Show SMILES COc1ccc(NC(=O)C=C)cc1Nc1cc(ccn1)-c1[nH]c(SC)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C25H22FN5O2S/c1-4-22(32)28-18-9-10-20(33-2)19(14-18)29-21-13-16(11-12-27-21)24-23(30-25(31-24)34-3)15-5-7-17(26)8-6-15/h4-14H,1H2,2-3H3,(H,27,29)(H,28,32)(H,30,31)
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 224n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00213
BindingDB Entry DOI: 10.7270/Q2BG2T07
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50029668
PNG
(AZD-9291 | Osimertinib | US10085983, Compound AZD-...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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 256n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00213
BindingDB Entry DOI: 10.7270/Q2BG2T07
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50555575
PNG
(C-18112003-G | GNS-1480 | GNS1480 | JNJ-73841937-A...)
Show SMILES COc1cc(N2CCOCC2)c(NC(=O)C=C)cc1Nc1nccc(n1)-n1cc(CN(C)C)c(n1)-c1ccccc1
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 271n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00213
BindingDB Entry DOI: 10.7270/Q2BG2T07
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50029668
PNG
(AZD-9291 | Osimertinib | US10085983, Compound AZD-...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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 434n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00213
BindingDB Entry DOI: 10.7270/Q2BG2T07
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50555575
PNG
(C-18112003-G | GNS-1480 | GNS1480 | JNJ-73841937-A...)
Show SMILES COc1cc(N2CCOCC2)c(NC(=O)C=C)cc1Nc1nccc(n1)-n1cc(CN(C)C)c(n1)-c1ccccc1
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 437n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00213
BindingDB Entry DOI: 10.7270/Q2BG2T07
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50218746
PNG
(CHEMBL59266)
Show SMILES Cc1nc2ccc(NC(=O)Nc3ccnc4ccccc34)cc2o1
Show InChI InChI=1S/C18H14N4O2/c1-11-20-16-7-6-12(10-17(16)24-11)21-18(23)22-15-8-9-19-14-5-3-2-4-13(14)15/h2-10H,1H3,(H2,19,21,22,23)
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 631n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor

Bioorg Med Chem Lett 11: 1907-10 (2001)


BindingDB Entry DOI: 10.7270/Q2G16318
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50218746
PNG
(CHEMBL59266)
Show SMILES Cc1nc2ccc(NC(=O)Nc3ccnc4ccccc34)cc2o1
Show InChI InChI=1S/C18H14N4O2/c1-11-20-16-7-6-12(10-17(16)24-11)21-18(23)22-15-8-9-19-14-5-3-2-4-13(14)15/h2-10H,1H3,(H2,19,21,22,23)
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 631n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2B receptor

Bioorg Med Chem Lett 11: 1907-10 (2001)


BindingDB Entry DOI: 10.7270/Q2G16318
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50167898
PNG
(CHEMBL85606 | N-((1r,4r)-4-(2-(6-cyano-3,4-dihydro...)
Show SMILES O=C(NC1CC[C@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c1ccnc2ccccc12 |wD:6.6,(-3.87,-1.76,;-3.86,-3.3,;-2.52,-4.08,;-1.18,-3.3,;-1.19,-1.76,;.15,-.99,;1.48,-1.76,;2.83,-.99,;4.16,-1.76,;5.49,-.99,;5.49,.54,;6.84,1.31,;8.17,.53,;9.5,1.3,;10.83,.53,;10.81,-1.01,;9.48,-1.78,;8.16,-1.01,;6.84,-1.78,;12.17,1.29,;13.5,2.07,;1.48,-3.3,;.15,-4.08,;-5.19,-4.09,;-5.19,-5.64,;-6.54,-6.41,;-7.87,-5.64,;-7.87,-4.09,;-9.19,-3.33,;-9.2,-1.81,;-7.87,-1.03,;-6.54,-1.78,;-6.54,-3.33,)|
Show InChI InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)/t20-,24?
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 1.05E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 294: 1154-65 (2000)


BindingDB Entry DOI: 10.7270/Q2K35S7G
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50167898
PNG
(CHEMBL85606 | N-((1r,4r)-4-(2-(6-cyano-3,4-dihydro...)
Show SMILES O=C(NC1CC[C@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c1ccnc2ccccc12 |wD:6.6,(-3.87,-1.76,;-3.86,-3.3,;-2.52,-4.08,;-1.18,-3.3,;-1.19,-1.76,;.15,-.99,;1.48,-1.76,;2.83,-.99,;4.16,-1.76,;5.49,-.99,;5.49,.54,;6.84,1.31,;8.17,.53,;9.5,1.3,;10.83,.53,;10.81,-1.01,;9.48,-1.78,;8.16,-1.01,;6.84,-1.78,;12.17,1.29,;13.5,2.07,;1.48,-3.3,;.15,-4.08,;-5.19,-4.09,;-5.19,-5.64,;-6.54,-6.41,;-7.87,-5.64,;-7.87,-4.09,;-9.19,-3.33,;-9.2,-1.81,;-7.87,-1.03,;-6.54,-1.78,;-6.54,-3.33,)|
Show InChI InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)/t20-,24?
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 1.29E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 294: 1154-65 (2000)


BindingDB Entry DOI: 10.7270/Q2K35S7G
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))		BDBM50167898
PNG
(CHEMBL85606 | N-((1r,4r)-4-(2-(6-cyano-3,4-dihydro...)
Show SMILES O=C(NC1CC[C@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c1ccnc2ccccc12 |wD:6.6,(-3.87,-1.76,;-3.86,-3.3,;-2.52,-4.08,;-1.18,-3.3,;-1.19,-1.76,;.15,-.99,;1.48,-1.76,;2.83,-.99,;4.16,-1.76,;5.49,-.99,;5.49,.54,;6.84,1.31,;8.17,.53,;9.5,1.3,;10.83,.53,;10.81,-1.01,;9.48,-1.78,;8.16,-1.01,;6.84,-1.78,;12.17,1.29,;13.5,2.07,;1.48,-3.3,;.15,-4.08,;-5.19,-4.09,;-5.19,-5.64,;-6.54,-6.41,;-7.87,-5.64,;-7.87,-4.09,;-9.19,-3.33,;-9.2,-1.81,;-7.87,-1.03,;-6.54,-1.78,;-6.54,-3.33,)|
Show InChI InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)/t20-,24?
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 1.62E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 294: 1154-65 (2000)


BindingDB Entry DOI: 10.7270/Q2K35S7G
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50167898
PNG
(CHEMBL85606 | N-((1r,4r)-4-(2-(6-cyano-3,4-dihydro...)
Show SMILES O=C(NC1CC[C@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c1ccnc2ccccc12 |wD:6.6,(-3.87,-1.76,;-3.86,-3.3,;-2.52,-4.08,;-1.18,-3.3,;-1.19,-1.76,;.15,-.99,;1.48,-1.76,;2.83,-.99,;4.16,-1.76,;5.49,-.99,;5.49,.54,;6.84,1.31,;8.17,.53,;9.5,1.3,;10.83,.53,;10.81,-1.01,;9.48,-1.78,;8.16,-1.01,;6.84,-1.78,;12.17,1.29,;13.5,2.07,;1.48,-3.3,;.15,-4.08,;-5.19,-4.09,;-5.19,-5.64,;-6.54,-6.41,;-7.87,-5.64,;-7.87,-4.09,;-9.19,-3.33,;-9.2,-1.81,;-7.87,-1.03,;-6.54,-1.78,;-6.54,-3.33,)|
Show InChI InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)/t20-,24?
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 2.82E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 294: 1154-65 (2000)


BindingDB Entry DOI: 10.7270/Q2K35S7G
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50384416
PNG
(CHEMBL2111553 | CHEMBL291536 | SB-334867)
Show SMILES Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1
Show InChI InChI=1S/C17H13N5O2/c1-10-20-12-5-4-11(9-15(12)24-10)21-17(23)22-14-6-8-18-13-3-2-7-19-16(13)14/h2-9H,1H3,(H2,18,21,22,23)
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 3.98E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2B receptor

Bioorg Med Chem Lett 11: 1907-10 (2001)


BindingDB Entry DOI: 10.7270/Q2G16318
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(GUINEA PIG)		BDBM50167898
PNG
(CHEMBL85606 | N-((1r,4r)-4-(2-(6-cyano-3,4-dihydro...)
Show SMILES O=C(NC1CC[C@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c1ccnc2ccccc12 |wD:6.6,(-3.87,-1.76,;-3.86,-3.3,;-2.52,-4.08,;-1.18,-3.3,;-1.19,-1.76,;.15,-.99,;1.48,-1.76,;2.83,-.99,;4.16,-1.76,;5.49,-.99,;5.49,.54,;6.84,1.31,;8.17,.53,;9.5,1.3,;10.83,.53,;10.81,-1.01,;9.48,-1.78,;8.16,-1.01,;6.84,-1.78,;12.17,1.29,;13.5,2.07,;1.48,-3.3,;.15,-4.08,;-5.19,-4.09,;-5.19,-5.64,;-6.54,-6.41,;-7.87,-5.64,;-7.87,-4.09,;-9.19,-3.33,;-9.2,-1.81,;-7.87,-1.03,;-6.54,-1.78,;-6.54,-3.33,)|
Show InChI InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)/t20-,24?
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 5.01E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 294: 1154-65 (2000)


BindingDB Entry DOI: 10.7270/Q2K35S7G
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50384416
PNG
(CHEMBL2111553 | CHEMBL291536 | SB-334867)
Show SMILES Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1
Show InChI InChI=1S/C17H13N5O2/c1-10-20-12-5-4-11(9-15(12)24-10)21-17(23)22-14-6-8-18-13-3-2-7-19-16(13)14/h2-9H,1H3,(H2,18,21,22,23)
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<5.01E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor

Bioorg Med Chem Lett 11: 1907-10 (2001)


BindingDB Entry DOI: 10.7270/Q2G16318
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))		BDBM50167898
PNG
(CHEMBL85606 | N-((1r,4r)-4-(2-(6-cyano-3,4-dihydro...)
Show SMILES O=C(NC1CC[C@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c1ccnc2ccccc12 |wD:6.6,(-3.87,-1.76,;-3.86,-3.3,;-2.52,-4.08,;-1.18,-3.3,;-1.19,-1.76,;.15,-.99,;1.48,-1.76,;2.83,-.99,;4.16,-1.76,;5.49,-.99,;5.49,.54,;6.84,1.31,;8.17,.53,;9.5,1.3,;10.83,.53,;10.81,-1.01,;9.48,-1.78,;8.16,-1.01,;6.84,-1.78,;12.17,1.29,;13.5,2.07,;1.48,-3.3,;.15,-4.08,;-5.19,-4.09,;-5.19,-5.64,;-6.54,-6.41,;-7.87,-5.64,;-7.87,-4.09,;-9.19,-3.33,;-9.2,-1.81,;-7.87,-1.03,;-6.54,-1.78,;-6.54,-3.33,)|
Show InChI InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)/t20-,24?
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 6.31E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 294: 1154-65 (2000)


BindingDB Entry DOI: 10.7270/Q2K35S7G
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1F


(Homo sapiens (Human))		BDBM50167898
PNG
(CHEMBL85606 | N-((1r,4r)-4-(2-(6-cyano-3,4-dihydro...)
Show SMILES O=C(NC1CC[C@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c1ccnc2ccccc12 |wD:6.6,(-3.87,-1.76,;-3.86,-3.3,;-2.52,-4.08,;-1.18,-3.3,;-1.19,-1.76,;.15,-.99,;1.48,-1.76,;2.83,-.99,;4.16,-1.76,;5.49,-.99,;5.49,.54,;6.84,1.31,;8.17,.53,;9.5,1.3,;10.83,.53,;10.81,-1.01,;9.48,-1.78,;8.16,-1.01,;6.84,-1.78,;12.17,1.29,;13.5,2.07,;1.48,-3.3,;.15,-4.08,;-5.19,-4.09,;-5.19,-5.64,;-6.54,-6.41,;-7.87,-5.64,;-7.87,-4.09,;-9.19,-3.33,;-9.2,-1.81,;-7.87,-1.03,;-6.54,-1.78,;-6.54,-3.33,)|
Show InChI InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)/t20-,24?
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 6.31E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 294: 1154-65 (2000)


BindingDB Entry DOI: 10.7270/Q2K35S7G
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1E


(Homo sapiens (Human))		BDBM50167898
PNG
(CHEMBL85606 | N-((1r,4r)-4-(2-(6-cyano-3,4-dihydro...)
Show SMILES O=C(NC1CC[C@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c1ccnc2ccccc12 |wD:6.6,(-3.87,-1.76,;-3.86,-3.3,;-2.52,-4.08,;-1.18,-3.3,;-1.19,-1.76,;.15,-.99,;1.48,-1.76,;2.83,-.99,;4.16,-1.76,;5.49,-.99,;5.49,.54,;6.84,1.31,;8.17,.53,;9.5,1.3,;10.83,.53,;10.81,-1.01,;9.48,-1.78,;8.16,-1.01,;6.84,-1.78,;12.17,1.29,;13.5,2.07,;1.48,-3.3,;.15,-4.08,;-5.19,-4.09,;-5.19,-5.64,;-6.54,-6.41,;-7.87,-5.64,;-7.87,-4.09,;-9.19,-3.33,;-9.2,-1.81,;-7.87,-1.03,;-6.54,-1.78,;-6.54,-3.33,)|
Show InChI InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)/t20-,24?
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SmithKline Beecham Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 294: 1154-65 (2000)


BindingDB Entry DOI: 10.7270/Q2K35S7G
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))		BDBM50167898
PNG
(CHEMBL85606 | N-((1r,4r)-4-(2-(6-cyano-3,4-dihydro...)
Show SMILES O=C(NC1CC[C@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c1ccnc2ccccc12 |wD:6.6,(-3.87,-1.76,;-3.86,-3.3,;-2.52,-4.08,;-1.18,-3.3,;-1.19,-1.76,;.15,-.99,;1.48,-1.76,;2.83,-.99,;4.16,-1.76,;5.49,-.99,;5.49,.54,;6.84,1.31,;8.17,.53,;9.5,1.3,;10.83,.53,;10.81,-1.01,;9.48,-1.78,;8.16,-1.01,;6.84,-1.78,;12.17,1.29,;13.5,2.07,;1.48,-3.3,;.15,-4.08,;-5.19,-4.09,;-5.19,-5.64,;-6.54,-6.41,;-7.87,-5.64,;-7.87,-4.09,;-9.19,-3.33,;-9.2,-1.81,;-7.87,-1.03,;-6.54,-1.78,;-6.54,-3.33,)|
Show InChI InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)/t20-,24?
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>1.00E+4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 294: 1154-65 (2000)


BindingDB Entry DOI: 10.7270/Q2K35S7G
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50167898
PNG
(CHEMBL85606 | N-((1r,4r)-4-(2-(6-cyano-3,4-dihydro...)
Show SMILES O=C(NC1CC[C@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c1ccnc2ccccc12 |wD:6.6,(-3.87,-1.76,;-3.86,-3.3,;-2.52,-4.08,;-1.18,-3.3,;-1.19,-1.76,;.15,-.99,;1.48,-1.76,;2.83,-.99,;4.16,-1.76,;5.49,-.99,;5.49,.54,;6.84,1.31,;8.17,.53,;9.5,1.3,;10.83,.53,;10.81,-1.01,;9.48,-1.78,;8.16,-1.01,;6.84,-1.78,;12.17,1.29,;13.5,2.07,;1.48,-3.3,;.15,-4.08,;-5.19,-4.09,;-5.19,-5.64,;-6.54,-6.41,;-7.87,-5.64,;-7.87,-4.09,;-9.19,-3.33,;-9.2,-1.81,;-7.87,-1.03,;-6.54,-1.78,;-6.54,-3.33,)|
Show InChI InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)/t20-,24?
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SmithKline Beecham Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 294: 1154-65 (2000)


BindingDB Entry DOI: 10.7270/Q2K35S7G
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))		BDBM50167898
PNG
(CHEMBL85606 | N-((1r,4r)-4-(2-(6-cyano-3,4-dihydro...)
Show SMILES O=C(NC1CC[C@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c1ccnc2ccccc12 |wD:6.6,(-3.87,-1.76,;-3.86,-3.3,;-2.52,-4.08,;-1.18,-3.3,;-1.19,-1.76,;.15,-.99,;1.48,-1.76,;2.83,-.99,;4.16,-1.76,;5.49,-.99,;5.49,.54,;6.84,1.31,;8.17,.53,;9.5,1.3,;10.83,.53,;10.81,-1.01,;9.48,-1.78,;8.16,-1.01,;6.84,-1.78,;12.17,1.29,;13.5,2.07,;1.48,-3.3,;.15,-4.08,;-5.19,-4.09,;-5.19,-5.64,;-6.54,-6.41,;-7.87,-5.64,;-7.87,-4.09,;-9.19,-3.33,;-9.2,-1.81,;-7.87,-1.03,;-6.54,-1.78,;-6.54,-3.33,)|
Show InChI InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)/t20-,24?
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>1.00E+4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 294: 1154-65 (2000)


BindingDB Entry DOI: 10.7270/Q2K35S7G
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50167898
PNG
(CHEMBL85606 | N-((1r,4r)-4-(2-(6-cyano-3,4-dihydro...)
Show SMILES O=C(NC1CC[C@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c1ccnc2ccccc12 |wD:6.6,(-3.87,-1.76,;-3.86,-3.3,;-2.52,-4.08,;-1.18,-3.3,;-1.19,-1.76,;.15,-.99,;1.48,-1.76,;2.83,-.99,;4.16,-1.76,;5.49,-.99,;5.49,.54,;6.84,1.31,;8.17,.53,;9.5,1.3,;10.83,.53,;10.81,-1.01,;9.48,-1.78,;8.16,-1.01,;6.84,-1.78,;12.17,1.29,;13.5,2.07,;1.48,-3.3,;.15,-4.08,;-5.19,-4.09,;-5.19,-5.64,;-6.54,-6.41,;-7.87,-5.64,;-7.87,-4.09,;-9.19,-3.33,;-9.2,-1.81,;-7.87,-1.03,;-6.54,-1.78,;-6.54,-3.33,)|
Show InChI InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)/t20-,24?
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SmithKline Beecham Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 294: 1154-65 (2000)


BindingDB Entry DOI: 10.7270/Q2K35S7G
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50238177
PNG
(CHEMBL4098072)
Show SMILES COc1ccc(NC(=O)C=C)cc1Nc1cc(ccn1)-c1[nH]c(SC)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C25H22FN5O2S/c1-4-22(32)28-18-9-10-20(33-2)19(14-18)29-21-13-16(11-12-27-21)24-23(30-25(31-24)34-3)15-5-7-17(26)8-6-15/h4-14H,1H2,2-3H3,(H,27,29)(H,28,32)(H,30,31)
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n/an/a 0.260n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00848
BindingDB Entry DOI: 10.7270/Q2Q52TQZ
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))		BDBM50546980
PNG
(CHEMBL4792513)
Show SMILES NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2ccc(F)c(c2)C#CC(F)C2CCOC2)-c2nc(cs2)C(O)=O)cc1F
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TBA

Assay Description
Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measure...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00916
BindingDB Entry DOI: 10.7270/Q2057KJ6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50238177
PNG
(CHEMBL4098072)
Show SMILES COc1ccc(NC(=O)C=C)cc1Nc1cc(ccn1)-c1[nH]c(SC)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C25H22FN5O2S/c1-4-22(32)28-18-9-10-20(33-2)19(14-18)29-21-13-16(11-12-27-21)24-23(30-25(31-24)34-3)15-5-7-17(26)8-6-15/h4-14H,1H2,2-3H3,(H,27,29)(H,28,32)(H,30,31)
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n/an/a<1n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human EGFR L858R/T790M mutant using poly[Glu:Tyr] (4:1) as substrate measured in presence of [gamma-33P]ATP by radiometric assay

J Med Chem 63: 4293-4305 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00200
BindingDB Entry DOI: 10.7270/Q2J38WXH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50514823
PNG
(CHEMBL4575583)
Show SMILES COc1ccc(NC(=O)C=C)cc1Nc1cc(ccn1)-c1nc(SC)n(C)c1-c1ccc(F)cc1
Show InChI InChI=1S/C26H24FN5O2S/c1-5-23(33)29-19-10-11-21(34-3)20(15-19)30-22-14-17(12-13-28-22)24-25(32(2)26(31-24)35-4)16-6-8-18(27)9-7-16/h5-15H,1H2,2-4H3,(H,28,30)(H,29,33)
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n/an/a 1n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human EGFR L858R/T790M mutant using poly[Glu:Tyr] (4:1) as substrate measured in presence of [gamma-33P]ATP by radiometric assay

J Med Chem 63: 4293-4305 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00200
BindingDB Entry DOI: 10.7270/Q2J38WXH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50602487
PNG
(CHEMBL5183286)
Show SMILES CSc1nc(c([nH]1)-c1ccnc(NC(C)=O)c1)-c1cccc(NC(=O)c2c(F)ccc(O)c2CN2C(=O)c3ccccc3C2=O)c1
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n/an/a 1.20n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00848
BindingDB Entry DOI: 10.7270/Q2Q52TQZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50029668
PNG
(AZD-9291 | Osimertinib | US10085983, Compound AZD-...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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n/an/a 1.5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00848
BindingDB Entry DOI: 10.7270/Q2Q52TQZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50602490
PNG
(CHEMBL5188399)
Show SMILES COc1ccc(NC(=O)C=C)cc1Nc1cc(ccn1)-c1[nH]c(SC)nc1-c1cccc(NC(=O)c2c(F)ccc(O)c2CN2C(=O)c3ccccc3C2=O)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00848
BindingDB Entry DOI: 10.7270/Q2Q52TQZ
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))		BDBM50546969
PNG
(CHEMBL4786682 | US11247971, Cmpd ID 409)
Show SMILES NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2ccc(F)c(c2)C#CCCO)-c2nc(cs2)C(O)=O)cc1F
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measure...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00916
BindingDB Entry DOI: 10.7270/Q2057KJ6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50602490
PNG
(CHEMBL5188399)
Show SMILES COc1ccc(NC(=O)C=C)cc1Nc1cc(ccn1)-c1[nH]c(SC)nc1-c1cccc(NC(=O)c2c(F)ccc(O)c2CN2C(=O)c3ccccc3C2=O)c1
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n/an/a 4.90n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00848
BindingDB Entry DOI: 10.7270/Q2Q52TQZ
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))		BDBM50546981
PNG
(CHEMBL4797357)
Show SMILES NS(=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2-c2ccc(F)c(c2)C#CC(O)C2CCOC2)-c2nc(cs2)C(O)=O)cc1F
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measure...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00916
BindingDB Entry DOI: 10.7270/Q2057KJ6
More data for this
Ligand-Target Pair
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