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5 similar compounds to monomer 50236944

Compile data set for download or QSAR
Wt: 452.5
BDBM50236957
Wt: 697.8
BDBM50236935
Wt: 239.2
BDBM50236941
Wt: 269.2
BDBM50236942
Wt: 685.8
BDBM50236938

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 25 hits for monomerid = 50236957,50236935,50236941,50236942,50236938   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Transmembrane protease serine 6


(Homo sapiens (Human))
BDBM50236938
PNG
(CHEMBL4086405)
Show SMILES C[C@H](O)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C36H43N7O5S/c1-23(44)31(34(48)41-27(16-10-22-39-36(37)38)32(46)35-42-26-15-8-9-17-29(26)49-35)43-33(47)28(20-18-24-11-4-2-5-12-24)40-30(45)21-19-25-13-6-3-7-14-25/h2-9,11-15,17,23,27-28,31,44H,10,16,18-22H2,1H3,(H,40,45)(H,41,48)(H,43,47)(H4,37,38,39)/t23-,27-,28-,31-/m0/s1
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3.10n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured...


Eur J Med Chem 129: 110-123 (2017)

More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))
BDBM50236957
PNG
(CHEMBL4072821)
Show SMILES CCOC(=O)c1cc2cc(OCCCCN3CCN(CC3)c3ccccc3OC)ccn2n1
Show InChI InChI=1S/C25H32N4O4/c1-3-32-25(30)22-19-20-18-21(10-12-29(20)26-22)33-17-7-6-11-27-13-15-28(16-14-27)23-8-4-5-9-24(23)31-2/h4-5,8-10,12,18-19H,3,6-7,11,13-17H2,1-2H3
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7.40n/an/an/an/an/an/an/an/a



Friedrich-Alexander University Erlangen-N£rnberg

Curated by ChEMBL


Assay Description
In vitro binding affinity against Tachykinin receptor 1 in rat whole forebrain membranes using [3H][Sar9Met(O2)]-SP binding assay


J Med Chem 60: 2908-2929 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50236957
PNG
(CHEMBL4072821)
Show SMILES CCOC(=O)c1cc2cc(OCCCCN3CCN(CC3)c3ccccc3OC)ccn2n1
Show InChI InChI=1S/C25H32N4O4/c1-3-32-25(30)22-19-20-18-21(10-12-29(20)26-22)33-17-7-6-11-27-13-15-28(16-14-27)23-8-4-5-9-24(23)31-2/h4-5,8-10,12,18-19H,3,6-7,11,13-17H2,1-2H3
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7.40n/an/an/an/an/an/an/an/a



Friedrich-Alexander University Erlangen-N£rnberg

Curated by ChEMBL


Assay Description
Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membranes coexpressing GalphaoA incubated for 30 mins measured after 75 mins...


J Med Chem 60: 2908-2929 (2017)

More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))
BDBM50236957
PNG
(CHEMBL4072821)
Show SMILES CCOC(=O)c1cc2cc(OCCCCN3CCN(CC3)c3ccccc3OC)ccn2n1
Show InChI InChI=1S/C25H32N4O4/c1-3-32-25(30)22-19-20-18-21(10-12-29(20)26-22)33-17-7-6-11-27-13-15-28(16-14-27)23-8-4-5-9-24(23)31-2/h4-5,8-10,12,18-19H,3,6-7,11,13-17H2,1-2H3
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8.10n/an/an/an/an/an/an/an/a



Friedrich-Alexander University Erlangen-N£rnberg

Curated by ChEMBL


Assay Description
Concentration required for the inhibitory activity against human Farnesyltransferase


J Med Chem 60: 2908-2929 (2017)

More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50236957
PNG
(CHEMBL4072821)
Show SMILES CCOC(=O)c1cc2cc(OCCCCN3CCN(CC3)c3ccccc3OC)ccn2n1
Show InChI InChI=1S/C25H32N4O4/c1-3-32-25(30)22-19-20-18-21(10-12-29(20)26-22)33-17-7-6-11-27-13-15-28(16-14-27)23-8-4-5-9-24(23)31-2/h4-5,8-10,12,18-19H,3,6-7,11,13-17H2,1-2H3
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11n/an/an/an/an/an/an/an/a



Friedrich-Alexander University Erlangen-N£rnberg

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis


J Med Chem 60: 2908-2929 (2017)

More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM50236957
PNG
(CHEMBL4072821)
Show SMILES CCOC(=O)c1cc2cc(OCCCCN3CCN(CC3)c3ccccc3OC)ccn2n1
Show InChI InChI=1S/C25H32N4O4/c1-3-32-25(30)22-19-20-18-21(10-12-29(20)26-22)33-17-7-6-11-27-13-15-28(16-14-27)23-8-4-5-9-24(23)31-2/h4-5,8-10,12,18-19H,3,6-7,11,13-17H2,1-2H3
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78n/an/an/an/an/an/an/an/a



Friedrich-Alexander University Erlangen-N£rnberg

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis


J Med Chem 60: 2908-2929 (2017)

More data for this
Ligand-Target Pair
Hepatocyte growth factor activator/Serine protease hepsin/Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))
BDBM50236938
PNG
(CHEMBL4086405)
Show SMILES C[C@H](O)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C36H43N7O5S/c1-23(44)31(34(48)41-27(16-10-22-39-36(37)38)32(46)35-42-26-15-8-9-17-29(26)49-35)43-33(47)28(20-18-24-11-4-2-5-12-24)40-30(45)21-19-25-13-6-3-7-14-25/h2-9,11-15,17,23,27-28,31,44H,10,16,18-22H2,1H3,(H,40,45)(H,41,48)(H,43,47)(H4,37,38,39)/t23-,27-,28-,31-/m0/s1
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200n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 120...


Eur J Med Chem 129: 110-123 (2017)

More data for this
Ligand-Target Pair
Dopamine D1 and D2 receptor


(Homo sapiens (Human))
BDBM50236957
PNG
(CHEMBL4072821)
Show SMILES CCOC(=O)c1cc2cc(OCCCCN3CCN(CC3)c3ccccc3OC)ccn2n1
Show InChI InChI=1S/C25H32N4O4/c1-3-32-25(30)22-19-20-18-21(10-12-29(20)26-22)33-17-7-6-11-27-13-15-28(16-14-27)23-8-4-5-9-24(23)31-2/h4-5,8-10,12,18-19H,3,6-7,11,13-17H2,1-2H3
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410n/an/an/an/an/an/an/an/a



Friedrich-Alexander University Erlangen-N£rnberg

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis


J Med Chem 60: 2908-2929 (2017)

More data for this
Ligand-Target Pair
Transmembrane protease serine 6


(Homo sapiens (Human))
BDBM50236935
PNG
(CHEMBL4094168)
Show SMILES CC(C)(C)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C38H47N7O4S/c1-38(2,3)33(35(49)43-28(18-12-24-41-37(39)40)32(47)36-44-27-17-10-11-19-30(27)50-36)45-34(48)29(22-20-25-13-6-4-7-14-25)42-31(46)23-21-26-15-8-5-9-16-26/h4-11,13-17,19,28-29,33H,12,18,20-24H2,1-3H3,(H,42,46)(H,43,49)(H,45,48)(H4,39,40,41)/t28-,29-,33+/m0/s1
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560n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured...


Eur J Med Chem 129: 110-123 (2017)

More data for this
Ligand-Target Pair
Hepatocyte growth factor activator/Serine protease hepsin/Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))
BDBM50236935
PNG
(CHEMBL4094168)
Show SMILES CC(C)(C)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C38H47N7O4S/c1-38(2,3)33(35(49)43-28(18-12-24-41-37(39)40)32(47)36-44-27-17-10-11-19-30(27)50-36)45-34(48)29(22-20-25-13-6-4-7-14-25)42-31(46)23-21-26-15-8-5-9-16-26/h4-11,13-17,19,28-29,33H,12,18,20-24H2,1-3H3,(H,42,46)(H,43,49)(H,45,48)(H4,39,40,41)/t28-,29-,33+/m0/s1
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1.50E+4n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 120...


Eur J Med Chem 129: 110-123 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50236941
PNG
(CHEMBL4074953)
Show SMILES COc1ccc(cc1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C15H13NO2/c1-18-14-7-5-13(6-8-14)15(17)9-4-12-3-2-10-16-11-12/h2-11H,1H3/b9-4+
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n/an/a 3.60E+3n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...


Eur J Med Chem 129: 159-174 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50236942
PNG
(CHEMBL427692)
Show SMILES COc1ccc(C(=O)\C=C\c2cccnc2)c(OC)c1
Show InChI InChI=1S/C16H15NO3/c1-19-13-6-7-14(16(10-13)20-2)15(18)8-5-12-4-3-9-17-11-12/h3-11H,1-2H3/b8-5+
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n/an/a 1.50E+3n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibitory concentration against progesterone stimulated alkaline phosphatase activity in T47D human breast carcinoma cell line


Eur J Med Chem 129: 159-174 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50236942
PNG
(CHEMBL427692)
Show SMILES COc1ccc(C(=O)\C=C\c2cccnc2)c(OC)c1
Show InChI InChI=1S/C16H15NO3/c1-19-13-6-7-14(16(10-13)20-2)15(18)8-5-12-4-3-9-17-11-12/h3-11H,1-2H3/b8-5+
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n/an/a>2.00E+4n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP2C19 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence...


Eur J Med Chem 129: 159-174 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50236942
PNG
(CHEMBL427692)
Show SMILES COc1ccc(C(=O)\C=C\c2cccnc2)c(OC)c1
Show InChI InChI=1S/C16H15NO3/c1-19-13-6-7-14(16(10-13)20-2)15(18)8-5-12-4-3-9-17-11-12/h3-11H,1-2H3/b8-5+
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n/an/a 432n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Effective concentration required against L100I mutant HIV-1 reverse transcriptase


Eur J Med Chem 129: 159-174 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50236942
PNG
(CHEMBL427692)
Show SMILES COc1ccc(C(=O)\C=C\c2cccnc2)c(OC)c1
Show InChI InChI=1S/C16H15NO3/c1-19-13-6-7-14(16(10-13)20-2)15(18)8-5-12-4-3-9-17-11-12/h3-11H,1-2H3/b8-5+
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n/an/a>2.00E+4n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP2C9 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence ...


Eur J Med Chem 129: 159-174 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50236942
PNG
(CHEMBL427692)
Show SMILES COc1ccc(C(=O)\C=C\c2cccnc2)c(OC)c1
Show InChI InChI=1S/C16H15NO3/c1-19-13-6-7-14(16(10-13)20-2)15(18)8-5-12-4-3-9-17-11-12/h3-11H,1-2H3/b8-5+
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n/an/a 7.70E+3n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP2D6 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using EOMCC as substrate after 10 mins by fluorescenc...


Eur J Med Chem 129: 159-174 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50236942
PNG
(CHEMBL427692)
Show SMILES COc1ccc(C(=O)\C=C\c2cccnc2)c(OC)c1
Show InChI InChI=1S/C16H15NO3/c1-19-13-6-7-14(16(10-13)20-2)15(18)8-5-12-4-3-9-17-11-12/h3-11H,1-2H3/b8-5+
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n/an/a 1.10E+4n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP3A4 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence ...


Eur J Med Chem 129: 159-174 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50236942
PNG
(CHEMBL427692)
Show SMILES COc1ccc(C(=O)\C=C\c2cccnc2)c(OC)c1
Show InChI InChI=1S/C16H15NO3/c1-19-13-6-7-14(16(10-13)20-2)15(18)8-5-12-4-3-9-17-11-12/h3-11H,1-2H3/b8-5+
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n/an/a 93n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...


Eur J Med Chem 129: 159-174 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50236941
PNG
(CHEMBL4074953)
Show SMILES COc1ccc(cc1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C15H13NO2/c1-18-14-7-5-13(6-8-14)15(17)9-4-12-3-2-10-16-11-12/h2-11H,1H3/b9-4+
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n/an/a 525n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...


Eur J Med Chem 129: 159-174 (2017)

More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50236957
PNG
(CHEMBL4072821)
Show SMILES CCOC(=O)c1cc2cc(OCCCCN3CCN(CC3)c3ccccc3OC)ccn2n1
Show InChI InChI=1S/C25H32N4O4/c1-3-32-25(30)22-19-20-18-21(10-12-29(20)26-22)33-17-7-6-11-27-13-15-28(16-14-27)23-8-4-5-9-24(23)31-2/h4-5,8-10,12,18-19H,3,6-7,11,13-17H2,1-2H3
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n/an/an/an/a 50n/an/an/an/a



Friedrich-Alexander University Erlangen-N£rnberg

Curated by ChEMBL


Assay Description
Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membranes coexpressing GalphaoA incubated for 30 mins measured after 75 mins...


J Med Chem 60: 2908-2929 (2017)

More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))
BDBM50236957
PNG
(CHEMBL4072821)
Show SMILES CCOC(=O)c1cc2cc(OCCCCN3CCN(CC3)c3ccccc3OC)ccn2n1
Show InChI InChI=1S/C25H32N4O4/c1-3-32-25(30)22-19-20-18-21(10-12-29(20)26-22)33-17-7-6-11-27-13-15-28(16-14-27)23-8-4-5-9-24(23)31-2/h4-5,8-10,12,18-19H,3,6-7,11,13-17H2,1-2H3
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n/an/an/an/a 690n/an/an/an/a



Friedrich-Alexander University Erlangen-N£rnberg

Curated by ChEMBL


Assay Description
Concentration required for the inhibitory activity against human Farnesyltransferase


J Med Chem 60: 2908-2929 (2017)

More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))
BDBM50236957
PNG
(CHEMBL4072821)
Show SMILES CCOC(=O)c1cc2cc(OCCCCN3CCN(CC3)c3ccccc3OC)ccn2n1
Show InChI InChI=1S/C25H32N4O4/c1-3-32-25(30)22-19-20-18-21(10-12-29(20)26-22)33-17-7-6-11-27-13-15-28(16-14-27)23-8-4-5-9-24(23)31-2/h4-5,8-10,12,18-19H,3,6-7,11,13-17H2,1-2H3
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n/an/an/an/a 692n/an/an/an/a



Friedrich-Alexander University Erlangen-N£rnberg

Curated by ChEMBL


Assay Description
Concentration required for the inhibitory activity against human Farnesyltransferase


J Med Chem 60: 2908-2929 (2017)

More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))
BDBM50236957
PNG
(CHEMBL4072821)
Show SMILES CCOC(=O)c1cc2cc(OCCCCN3CCN(CC3)c3ccccc3OC)ccn2n1
Show InChI InChI=1S/C25H32N4O4/c1-3-32-25(30)22-19-20-18-21(10-12-29(20)26-22)33-17-7-6-11-27-13-15-28(16-14-27)23-8-4-5-9-24(23)31-2/h4-5,8-10,12,18-19H,3,6-7,11,13-17H2,1-2H3
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n/an/an/an/a 190n/an/an/an/a



Friedrich-Alexander University Erlangen-N£rnberg

Curated by ChEMBL


Assay Description
Concentration required for the inhibitory activity against human Farnesyltransferase


J Med Chem 60: 2908-2929 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50236941
PNG
(CHEMBL4074953)
Show SMILES COc1ccc(cc1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C15H13NO2/c1-18-14-7-5-13(6-8-14)15(17)9-4-12-3-2-10-16-11-12/h2-11H,1H3/b9-4+
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n/an/a 2.40E+3n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1A2 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using CEC as substrate after 10 mins by fluorescence ...


Eur J Med Chem 129: 159-174 (2017)

More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))
BDBM50236957
PNG
(CHEMBL4072821)
Show SMILES CCOC(=O)c1cc2cc(OCCCCN3CCN(CC3)c3ccccc3OC)ccn2n1
Show InChI InChI=1S/C25H32N4O4/c1-3-32-25(30)22-19-20-18-21(10-12-29(20)26-22)33-17-7-6-11-27-13-15-28(16-14-27)23-8-4-5-9-24(23)31-2/h4-5,8-10,12,18-19H,3,6-7,11,13-17H2,1-2H3
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n/an/an/an/a 191n/an/an/an/a



Friedrich-Alexander University Erlangen-N£rnberg

Curated by ChEMBL


Assay Description
Concentration required for the inhibitory activity against human Farnesyltransferase


J Med Chem 60: 2908-2929 (2017)

More data for this
Ligand-Target Pair