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Compile Data Set for Download or QSAR

Found 94 hits with Last Name = 'tep' and Initial = 's'   
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
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50041234
PNG
(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Show SMILES COc1c2occc2cc2ccc(=O)oc12
Show InChI InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
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40n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A13 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50240772
PNG
((1R,2S)-(-)-2-phenylcyclopropylamine | (1R,2S)-2-p...)
Show SMILES N[C@@H]1C[C@H]1c1ccccc1 |r|
Show InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1
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130n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A6 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50041234
PNG
(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Show SMILES COc1c2occc2cc2ccc(=O)oc12
Show InChI InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
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250n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A6 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50008072
PNG
((+)-pilocarpine | (3S,4R)-3-ethyl-4-[(1-methyl-1H-...)
Show SMILES CC[C@H]1[C@@H](Cc2cncn2C)COC1=O |r|
Show InChI InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
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1.40E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP2A13 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50024210
PNG
(1H-indole-3-ethanamine | 2-(1H-indol-3-yl)ethanami...)
Show SMILES NCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
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1.70E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP2A6 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50240850
PNG
((2-Isothiocyanato-ethyl)-benzene | CHEMBL151649 | ...)
Show SMILES S=C=NCCc1ccccc1
Show InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
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1.70E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A6 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50101991
PNG
(CHEBI:6750 | CHEMBL3526658)
Show SMILES C[C@@H]1CCc2c(C)coc2C1 |r|
Show InChI InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1
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2.00E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A6 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50008072
PNG
((+)-pilocarpine | (3S,4R)-3-ethyl-4-[(1-methyl-1H-...)
Show SMILES CC[C@H]1[C@@H](Cc2cncn2C)COC1=O |r|
Show InChI InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
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3.00E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A6 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50101990
PNG
(CHEMBL3188333)
Show SMILES CN(C)c1ccc(C=O)cc1
Show InChI InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3
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3.60E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A6 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50240850
PNG
((2-Isothiocyanato-ethyl)-benzene | CHEMBL151649 | ...)
Show SMILES S=C=NCCc1ccccc1
Show InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
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3.80E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A13 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM109750
PNG
(US8609708, 19 β-Nicotyrine | US8609708, 19 be...)
Show SMILES Cn1cccc1-c1cccnc1
Show InChI InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3
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5.60E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A13 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50240772
PNG
((1R,2S)-(-)-2-phenylcyclopropylamine | (1R,2S)-2-p...)
Show SMILES N[C@@H]1C[C@H]1c1ccccc1 |r|
Show InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1
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6.50E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP2A13 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM109750
PNG
(US8609708, 19 β-Nicotyrine | US8609708, 19 be...)
Show SMILES Cn1cccc1-c1cccnc1
Show InChI InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3
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7.50E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A6 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50024210
PNG
(1H-indole-3-ethanamine | 2-(1H-indol-3-yl)ethanami...)
Show SMILES NCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
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1.60E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP2A13 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50101990
PNG
(CHEMBL3188333)
Show SMILES CN(C)c1ccc(C=O)cc1
Show InChI InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3
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1.70E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A13 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM50101991
PNG
(CHEBI:6750 | CHEMBL3526658)
Show SMILES C[C@@H]1CCc2c(C)coc2C1 |r|
Show InChI InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1
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5.40E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Mixed inhibition of CYP2A13 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
Cytochrome P450 2A13


(Homo sapiens (Human))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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7.20E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP2A13 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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1.30E+5n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP2A6 (unknown origin)


Drug Metab Dispos 40: 1797-802 (2012)


Article DOI: 10.1124/dmd.112.045161
BindingDB Entry DOI: 10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM552588
PNG
(N-[2-({4-[3-(3-chloro-2-methoxyanilino)-4-oxo-4,5,...)
Show SMILES COc1c(Cl)cccc1Nc1c([nH]c2CCNC(=O)c12)-c1ccncc1OCCNC(=O)C=C
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WIPO WO2022101184
n/an/a 0.160n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity of compounds of the present invention against an Epidermal Growth Factor Receptor (EGFR) with an insertion of the amino acids se...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2542RSQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM552593
PNG
(N-[2-({4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-4,5,...)
Show SMILES COc1c(F)cccc1Nc1c([nH]c2CCNC(=O)c12)-c1ccncc1OCCN(C)C(=O)C=C
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WIPO WO2022101184
n/an/a 0.170n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity of compounds of the present invention against an Epidermal Growth Factor Receptor (EGFR) with an insertion of the amino acids se...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2542RSQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM552600
PNG
(3-(3-chloro-2-methoxyanilino)-2-(3-{[(2S)-1-(prop-...)
Show SMILES COc1c(Cl)cccc1Nc1c([nH]c2CCNC(=O)c12)-c1ccncc1OC[C@@H]1CCCN1C(=O)C=C |r|
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WIPO WO2022101184
n/an/a 0.210n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity of compounds of the present invention against an Epidermal Growth Factor Receptor (EGFR) with an insertion of the amino acids se...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2542RSQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM552592
PNG
(N-[2-({4-[3-(3-chloro-2-methoxyanilino)-4-oxo-4,5,...)
Show SMILES COc1c(Cl)cccc1Nc1c([nH]c2CCNC(=O)c12)-c1ccncc1OCCN(C)C(=O)C=C
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WIPO WO2022101184
n/an/a 0.230n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity of compounds of the present invention against an Epidermal Growth Factor Receptor (EGFR) with an insertion of the amino acids se...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2542RSQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM552590
PNG
(N-[2-({4-[3-(3-chloro-2-methylanilino)-4-oxo-4,5,6...)
Show SMILES Cc1c(Cl)cccc1Nc1c([nH]c2CCNC(=O)c12)-c1ccncc1OCCNC(=O)C=C
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WIPO WO2022101184
n/an/a 0.270n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity of compounds of the present invention against an Epidermal Growth Factor Receptor (EGFR) with an insertion of the amino acids se...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2542RSQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM552591
PNG
(N-[3-({4-[3-(3-chloro-2-methoxyanilino)-4-oxo-4,5,...)
Show SMILES COc1c(Cl)cccc1Nc1c([nH]c2CCNC(=O)c12)-c1ccncc1OCCCNC(=O)C=C
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WIPO WO2022101184
n/an/a 0.310n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity of compounds of the present invention against an Epidermal Growth Factor Receptor (EGFR) with an insertion of the amino acids se...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2542RSQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM552589
PNG
(N-[2-({4-[3-(3-fluoro-2-methylanilino)-4-oxo-4,5,6...)
Show SMILES Cc1c(F)cccc1Nc1c([nH]c2CCNC(=O)c12)-c1ccncc1OCCNC(=O)C=C
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WIPO WO2022101184
n/an/a 0.390n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity of compounds of the present invention against an Epidermal Growth Factor Receptor (EGFR) with an insertion of the amino acids se...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2542RSQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM552598
PNG
(N-[2-({4-[3'-(3-chloro-2-methoxyanilino)-4'-oxo-1'...)
Show SMILES COc1c(Cl)cccc1Nc1c([nH]c2CC3(CCC3)NC(=O)c12)-c1ccncc1OCCN(C)C(=O)C=C
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WIPO WO2022101184
n/an/a 0.460n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity of compounds of the present invention against an Epidermal Growth Factor Receptor (EGFR) with an insertion of the amino acids se...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2542RSQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM552595
PNG
((2E)-4-(dimethylamino)-N-[2-({4-[3-(3-fluoro-2-met...)
Show SMILES COc1c(F)cccc1Nc1c([nH]c2CCNC(=O)c12)-c1ccncc1OCCN(C)C(=O)\C=C\CN(C)C
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WIPO WO2022101184
n/an/a 0.550n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity of compounds of the present invention against an Epidermal Growth Factor Receptor (EGFR) with an insertion of the amino acids se...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2542RSQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM552601
PNG
(N-(2-{[4-(3-{[2-(difluoromethoxy)phenyl]amino}-4-o...)
Show SMILES CN(CCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1ccccc1OC(F)F)C(=O)C=C
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WIPO WO2022101184
n/an/a 0.570n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity of compounds of the present invention against an Epidermal Growth Factor Receptor (EGFR) with an insertion of the amino acids se...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2542RSQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM552599
PNG
(N-[2-({4-[3-(3-chloro-2-methoxyanilino)-6,6-dimeth...)
Show SMILES COc1c(Cl)cccc1Nc1c([nH]c2CC(C)(C)NC(=O)c12)-c1ccncc1OCCN(C)C(=O)C=C
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WIPO WO2022101184
n/an/a 0.580n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity of compounds of the present invention against an Epidermal Growth Factor Receptor (EGFR) with an insertion of the amino acids se...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2542RSQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM552594
PNG
(N-[2-({4-[3-(4-fluoroanilino)-4-oxo-4,5,6,7-tetrah...)
Show SMILES CN(CCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1ccc(F)cc1)C(=O)C=C
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WIPO WO2022101184
n/an/a 1.62n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity of compounds of the present invention against an Epidermal Growth Factor Receptor (EGFR) with an insertion of the amino acids se...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2542RSQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM552596
PNG
((2E)-N-[2-({4-[3-(3-chloro-2-methoxyanilino)-4-oxo...)
Show SMILES COc1c(Cl)cccc1Nc1c([nH]c2CCNC(=O)c12)-c1ccncc1OCCN(C)C(=O)\C=C\CN(C)C
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WIPO WO2022101184
n/an/a 2.48n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity of compounds of the present invention against an Epidermal Growth Factor Receptor (EGFR) with an insertion of the amino acids se...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2542RSQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM552597
PNG
((2E)-N-[2-({4-[3'-(3-chloro-2-methoxyanilino)-4'-o...)
Show SMILES COc1c(Cl)cccc1Nc1c([nH]c2CC3(CCC3)NC(=O)c12)-c1ccncc1OCCN(C)C(=O)\C=C\CN(C)C
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WIPO WO2022101184
n/an/a 3.55n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity of compounds of the present invention against an Epidermal Growth Factor Receptor (EGFR) with an insertion of the amino acids se...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2542RSQ
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50426433
PNG
(CHEMBL2322360)
Show SMILES Cc1cc(C)c(cc1C(=O)N1CCC(CC1)c1ccc(cc1)C#N)-c1nc2cc(ncc2[nH]1)N1CCCC1
Show InChI InChI=1S/C31H32N6O/c1-20-15-21(2)26(31(38)37-13-9-24(10-14-37)23-7-5-22(18-32)6-8-23)16-25(20)30-34-27-17-29(33-19-28(27)35-30)36-11-3-4-12-36/h5-8,15-17,19,24H,3-4,9-14H2,1-2H3,(H,34,35)
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n/an/a 12n/an/an/an/an/an/a



3-V Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of FASN in human HeLa cells assessed as reduction of de novo synthesis of palmitate


ACS Med Chem Lett 4: 113-7 (2013)


Article DOI: 10.1021/ml300335r
BindingDB Entry DOI: 10.7270/Q2P84D76
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50426433
PNG
(CHEMBL2322360)
Show SMILES Cc1cc(C)c(cc1C(=O)N1CCC(CC1)c1ccc(cc1)C#N)-c1nc2cc(ncc2[nH]1)N1CCCC1
Show InChI InChI=1S/C31H32N6O/c1-20-15-21(2)26(31(38)37-13-9-24(10-14-37)23-7-5-22(18-32)6-8-23)16-25(20)30-34-27-17-29(33-19-28(27)35-30)36-11-3-4-12-36/h5-8,15-17,19,24H,3-4,9-14H2,1-2H3,(H,34,35)
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n/an/a 17n/an/an/an/an/an/a



3-V Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human FASN assessed as release of co-enzyme A


ACS Med Chem Lett 4: 113-7 (2013)


Article DOI: 10.1021/ml300335r
BindingDB Entry DOI: 10.7270/Q2P84D76
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50426447
PNG
(CHEMBL2322358)
Show SMILES Cc1ccc(cc1C(=O)Nc1ccc(nc1)N1CCCC1)C(=O)N1CCC(CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C30H31N5O2/c1-21-4-7-25(30(37)35-16-12-24(13-17-35)23-8-5-22(19-31)6-9-23)18-27(21)29(36)33-26-10-11-28(32-20-26)34-14-2-3-15-34/h4-11,18,20,24H,2-3,12-17H2,1H3,(H,33,36)
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n/an/a 35n/an/an/an/an/an/a



3-V Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human FASN assessed as release of co-enzyme A


ACS Med Chem Lett 4: 113-7 (2013)


Article DOI: 10.1021/ml300335r
BindingDB Entry DOI: 10.7270/Q2P84D76
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50426435
PNG
(CHEMBL2322370)
Show SMILES Cc1cc(C)c(cc1C(=O)N1CCC(CC1)c1ccc(cc1)C#N)-c1nc2cc(ncc2[nH]1)N1CCOCC1
Show InChI InChI=1S/C31H32N6O2/c1-20-15-21(2)26(31(38)37-9-7-24(8-10-37)23-5-3-22(18-32)4-6-23)16-25(20)30-34-27-17-29(33-19-28(27)35-30)36-11-13-39-14-12-36/h3-6,15-17,19,24H,7-14H2,1-2H3,(H,34,35)
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n/an/a 40n/an/an/an/an/an/a



3-V Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human FASN assessed as release of co-enzyme A


ACS Med Chem Lett 4: 113-7 (2013)


Article DOI: 10.1021/ml300335r
BindingDB Entry DOI: 10.7270/Q2P84D76
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50426432
PNG
(CHEMBL2322361)
Show SMILES Cc1ccc(cc1-c1nc2cc(ncc2[nH]1)N1CCC1)C(=O)N1CCC(CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C29H28N6O/c1-19-3-6-23(29(36)35-13-9-22(10-14-35)21-7-4-20(17-30)5-8-21)15-24(19)28-32-25-16-27(34-11-2-12-34)31-18-26(25)33-28/h3-8,15-16,18,22H,2,9-14H2,1H3,(H,32,33)
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n/an/a 45n/an/an/an/an/an/a



3-V Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human FASN assessed as release of co-enzyme A


ACS Med Chem Lett 4: 113-7 (2013)


Article DOI: 10.1021/ml300335r
BindingDB Entry DOI: 10.7270/Q2P84D76
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50426427
PNG
(CHEMBL2322357)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc(nc1)N1CCCC1)C(=O)N1CCC(CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C30H31N5O2/c1-21-4-7-25(30(37)35-16-12-24(13-17-35)23-8-5-22(19-31)6-9-23)18-27(21)33-29(36)26-10-11-28(32-20-26)34-14-2-3-15-34/h4-11,18,20,24H,2-3,12-17H2,1H3,(H,33,36)
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n/an/a 50n/an/an/an/an/an/a



3-V Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human FASN assessed as release of co-enzyme A


ACS Med Chem Lett 4: 113-7 (2013)


Article DOI: 10.1021/ml300335r
BindingDB Entry DOI: 10.7270/Q2P84D76
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50426434
PNG
(CHEMBL2322359)
Show SMILES COCCN(C)c1cc2nc([nH]c2cn1)-c1cc(C(=O)N2CCC(CC2)c2ccc(cc2)C#N)c(C)cc1C
Show InChI InChI=1S/C31H34N6O2/c1-20-15-21(2)26(31(38)37-11-9-24(10-12-37)23-7-5-22(18-32)6-8-23)16-25(20)30-34-27-17-29(33-19-28(27)35-30)36(3)13-14-39-4/h5-8,15-17,19,24H,9-14H2,1-4H3,(H,34,35)
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n/an/a 60n/an/an/an/an/an/a



3-V Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human FASN assessed as release of co-enzyme A


ACS Med Chem Lett 4: 113-7 (2013)


Article DOI: 10.1021/ml300335r
BindingDB Entry DOI: 10.7270/Q2P84D76
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50426443
PNG
(CHEMBL2322374)
Show SMILES Cc1ccc(cc1C(=O)N1CCC(CC1)c1ccc(cc1)C#N)-c1nc2cc(ncc2[nH]1)N1CCCC1
Show InChI InChI=1S/C30H30N6O/c1-20-4-7-24(29-33-26-17-28(32-19-27(26)34-29)35-12-2-3-13-35)16-25(20)30(37)36-14-10-23(11-15-36)22-8-5-21(18-31)6-9-22/h4-9,16-17,19,23H,2-3,10-15H2,1H3,(H,33,34)
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n/an/a 60n/an/an/an/an/an/a



3-V Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human FASN assessed as release of co-enzyme A


ACS Med Chem Lett 4: 113-7 (2013)


Article DOI: 10.1021/ml300335r
BindingDB Entry DOI: 10.7270/Q2P84D76
More data for this
Ligand-Target Pair
Fatty acid synthase


(Rattus norvegicus)
BDBM50426433
PNG
(CHEMBL2322360)
Show SMILES Cc1cc(C)c(cc1C(=O)N1CCC(CC1)c1ccc(cc1)C#N)-c1nc2cc(ncc2[nH]1)N1CCCC1
Show InChI InChI=1S/C31H32N6O/c1-20-15-21(2)26(31(38)37-13-9-24(10-14-37)23-7-5-22(18-32)6-8-23)16-25(20)30-34-27-17-29(33-19-28(27)35-30)36-11-3-4-12-36/h5-8,15-17,19,24H,3-4,9-14H2,1-2H3,(H,34,35)
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n/an/a 62n/an/an/an/an/an/a



3-V Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of FASN in rat NMU cells assessed as reduction of de novo synthesis of palmitate


ACS Med Chem Lett 4: 113-7 (2013)


Article DOI: 10.1021/ml300335r
BindingDB Entry DOI: 10.7270/Q2P84D76
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50426430
PNG
(CHEMBL2322363)
Show SMILES Cc1cc(C)c(cc1C(=O)N1CCC(CC1)c1ccc(cc1)C#N)-c1nc2ncc(cc2[nH]1)S(C)(=O)=O
Show InChI InChI=1S/C28H27N5O3S/c1-17-12-18(2)24(14-23(17)26-31-25-13-22(37(3,35)36)16-30-27(25)32-26)28(34)33-10-8-21(9-11-33)20-6-4-19(15-29)5-7-20/h4-7,12-14,16,21H,8-11H2,1-3H3,(H,30,31,32)
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n/an/a 70n/an/an/an/an/an/a



3-V Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human FASN assessed as release of co-enzyme A


ACS Med Chem Lett 4: 113-7 (2013)


Article DOI: 10.1021/ml300335r
BindingDB Entry DOI: 10.7270/Q2P84D76
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50426429
PNG
(CHEMBL2322364)
Show SMILES Cc1cc(C)c(cc1C(=O)N1CCC(CC1)c1ccc(cc1)C#N)-c1nc2nc(ccc2[nH]1)N1CCC1
Show InChI InChI=1S/C30H30N6O/c1-19-16-20(2)25(30(37)36-14-10-23(11-15-36)22-6-4-21(18-31)5-7-22)17-24(19)28-32-26-8-9-27(33-29(26)34-28)35-12-3-13-35/h4-9,16-17,23H,3,10-15H2,1-2H3,(H,32,33,34)
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n/an/a 70n/an/an/an/an/an/a



3-V Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human FASN assessed as release of co-enzyme A


ACS Med Chem Lett 4: 113-7 (2013)


Article DOI: 10.1021/ml300335r
BindingDB Entry DOI: 10.7270/Q2P84D76
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50426431
PNG
(CHEMBL2322362)
Show SMILES Cc1cc(C)c(cc1C(=O)N1CCC(CC1)c1ccc(cc1)C#N)-c1nc2cc(ncc2[nH]1)S(C)(=O)=O
Show InChI InChI=1S/C28H27N5O3S/c1-17-12-18(2)23(13-22(17)27-31-24-14-26(37(3,35)36)30-16-25(24)32-27)28(34)33-10-8-21(9-11-33)20-6-4-19(15-29)5-7-20/h4-7,12-14,16,21H,8-11H2,1-3H3,(H,31,32)
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n/an/a 85n/an/an/an/an/an/a



3-V Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human FASN assessed as release of co-enzyme A


ACS Med Chem Lett 4: 113-7 (2013)


Article DOI: 10.1021/ml300335r
BindingDB Entry DOI: 10.7270/Q2P84D76
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50426446
PNG
(CHEMBL2322371)
Show SMILES Cc1ccc(cc1-c1nc2cc(ncc2[nH]1)N1CCCC1)C(=O)N1CCC(CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C30H30N6O/c1-20-4-7-24(30(37)36-14-10-23(11-15-36)22-8-5-21(18-31)6-9-22)16-25(20)29-33-26-17-28(32-19-27(26)34-29)35-12-2-3-13-35/h4-9,16-17,19,23H,2-3,10-15H2,1H3,(H,33,34)
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n/an/a 107n/an/an/an/an/an/a



3-V Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human FASN assessed as release of co-enzyme A


ACS Med Chem Lett 4: 113-7 (2013)


Article DOI: 10.1021/ml300335r
BindingDB Entry DOI: 10.7270/Q2P84D76
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50426445
PNG
(CHEMBL2322372)
Show SMILES O=C(N1CCC(CC1)c1ccc(cc1)C#N)c1cccc(c1)-c1nc2cc(ncc2[nH]1)N1CCCC1
Show InChI InChI=1S/C29H28N6O/c30-18-20-6-8-21(9-7-20)22-10-14-35(15-11-22)29(36)24-5-3-4-23(16-24)28-32-25-17-27(31-19-26(25)33-28)34-12-1-2-13-34/h3-9,16-17,19,22H,1-2,10-15H2,(H,32,33)
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n/an/a 130n/an/an/an/an/an/a



3-V Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human FASN assessed as release of co-enzyme A


ACS Med Chem Lett 4: 113-7 (2013)


Article DOI: 10.1021/ml300335r
BindingDB Entry DOI: 10.7270/Q2P84D76
More data for this
Ligand-Target Pair
Fatty acid synthase


(Rattus norvegicus)
BDBM50426433
PNG
(CHEMBL2322360)
Show SMILES Cc1cc(C)c(cc1C(=O)N1CCC(CC1)c1ccc(cc1)C#N)-c1nc2cc(ncc2[nH]1)N1CCCC1
Show InChI InChI=1S/C31H32N6O/c1-20-15-21(2)26(31(38)37-13-9-24(10-14-37)23-7-5-22(18-32)6-8-23)16-25(20)30-34-27-17-29(33-19-28(27)35-30)36-11-3-4-12-36/h5-8,15-17,19,24H,3-4,9-14H2,1-2H3,(H,34,35)
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n/an/a 160n/an/an/an/an/an/a



3-V Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat FASN assessed as release of co-enzyme A


ACS Med Chem Lett 4: 113-7 (2013)


Article DOI: 10.1021/ml300335r
BindingDB Entry DOI: 10.7270/Q2P84D76
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50426439
PNG
(CHEMBL2322366)
Show SMILES Cc1ccc(cc1-c1nc2cc(ncc2[nH]1)N1CC(O)C1)C(=O)N1CCC(CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C29H28N6O2/c1-18-2-5-22(29(37)34-10-8-21(9-11-34)20-6-3-19(14-30)4-7-20)12-24(18)28-32-25-13-27(31-15-26(25)33-28)35-16-23(36)17-35/h2-7,12-13,15,21,23,36H,8-11,16-17H2,1H3,(H,32,33)
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n/an/a 300n/an/an/an/an/an/a



3-V Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human FASN assessed as release of co-enzyme A


ACS Med Chem Lett 4: 113-7 (2013)


Article DOI: 10.1021/ml300335r
BindingDB Entry DOI: 10.7270/Q2P84D76
More data for this
Ligand-Target Pair
Fatty acid synthase


(Rattus norvegicus)
BDBM50426435
PNG
(CHEMBL2322370)
Show SMILES Cc1cc(C)c(cc1C(=O)N1CCC(CC1)c1ccc(cc1)C#N)-c1nc2cc(ncc2[nH]1)N1CCOCC1
Show InChI InChI=1S/C31H32N6O2/c1-20-15-21(2)26(31(38)37-9-7-24(8-10-37)23-5-3-22(18-32)4-6-23)16-25(20)30-34-27-17-29(33-19-28(27)35-30)36-11-13-39-14-12-36/h3-6,15-17,19,24H,7-14H2,1-2H3,(H,34,35)
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n/an/a 316n/an/an/an/an/an/a



3-V Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat FASN assessed as release of co-enzyme A


ACS Med Chem Lett 4: 113-7 (2013)


Article DOI: 10.1021/ml300335r
BindingDB Entry DOI: 10.7270/Q2P84D76
More data for this
Ligand-Target Pair
Fatty acid synthase


(Rattus norvegicus)
BDBM50426434
PNG
(CHEMBL2322359)
Show SMILES COCCN(C)c1cc2nc([nH]c2cn1)-c1cc(C(=O)N2CCC(CC2)c2ccc(cc2)C#N)c(C)cc1C
Show InChI InChI=1S/C31H34N6O2/c1-20-15-21(2)26(31(38)37-11-9-24(10-12-37)23-7-5-22(18-32)6-8-23)16-25(20)30-34-27-17-29(33-19-28(27)35-30)36(3)13-14-39-4/h5-8,15-17,19,24H,9-14H2,1-4H3,(H,34,35)
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n/an/a 316n/an/an/an/an/an/a



3-V Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat FASN assessed as release of co-enzyme A


ACS Med Chem Lett 4: 113-7 (2013)


Article DOI: 10.1021/ml300335r
BindingDB Entry DOI: 10.7270/Q2P84D76
More data for this
Ligand-Target Pair
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