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6 similar compounds to monomer 50236945

Compile data set for download or QSAR
Wt: 685.8
BDBM50236936
Wt: 259.3
BDBM50236946
Wt: 288.1
BDBM50236954
Wt: 460.3
BDBM50236960
Wt: 278.1
BDBM50236953
Wt: 475.3
BDBM50236956

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 39 hits for monomerid = 50236936,50236946,50236954,50236960,50236953,50236956   
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
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))
BDBM50236960
PNG
(CHEMBL4060403)
Show SMILES Clc1cccc(N2CCN(CCCC(=O)Nc3ccn4ncc(C=O)c4c3)CC2)c1Cl
Show InChI InChI=1S/C22H23Cl2N5O2/c23-18-3-1-4-19(22(18)24)28-11-9-27(10-12-28)7-2-5-21(31)26-17-6-8-29-20(13-17)16(15-30)14-25-29/h1,3-4,6,8,13-15H,2,5,7,9-12H2,(H,26,31)
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0.300n/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 D2L 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 receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))
BDBM50236960
PNG
(CHEMBL4060403)
Show SMILES Clc1cccc(N2CCN(CCCC(=O)Nc3ccn4ncc(C=O)c4c3)CC2)c1Cl
Show InChI InChI=1S/C22H23Cl2N5O2/c23-18-3-1-4-19(22(18)24)28-11-9-27(10-12-28)7-2-5-21(31)26-17-6-8-29-20(13-17)16(15-30)14-25-29/h1,3-4,6,8,13-15H,2,5,7,9-12H2,(H,26,31)
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0.410n/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 D2S 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 receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))
BDBM50236956
PNG
(CHEMBL4069091)
Show SMILES O\N=C/c1cnn2ccc(NC(=O)CCCN3CCN(CC3)c3cccc(Cl)c3Cl)cc12
Show InChI InChI=1S/C22H24Cl2N6O2/c23-18-3-1-4-19(22(18)24)29-11-9-28(10-12-29)7-2-5-21(31)27-17-6-8-30-20(13-17)16(14-25-30)15-26-32/h1,3-4,6,8,13-15,32H,2,5,7,9-12H2,(H,27,31)/b26-15-
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0.5n/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 D2S 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 receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))
BDBM50236956
PNG
(CHEMBL4069091)
Show SMILES O\N=C/c1cnn2ccc(NC(=O)CCCN3CCN(CC3)c3cccc(Cl)c3Cl)cc12
Show InChI InChI=1S/C22H24Cl2N6O2/c23-18-3-1-4-19(22(18)24)29-11-9-28(10-12-29)7-2-5-21(31)27-17-6-8-30-20(13-17)16(14-25-30)15-26-32/h1,3-4,6,8,13-15,32H,2,5,7,9-12H2,(H,27,31)/b26-15-
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0.570n/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 D2L 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
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50236960
PNG
(CHEMBL4060403)
Show SMILES Clc1cccc(N2CCN(CCCC(=O)Nc3ccn4ncc(C=O)c4c3)CC2)c1Cl
Show InChI InChI=1S/C22H23Cl2N5O2/c23-18-3-1-4-19(22(18)24)28-11-9-27(10-12-28)7-2-5-21(31)26-17-6-8-29-20(13-17)16(15-30)14-25-29/h1,3-4,6,8,13-15H,2,5,7,9-12H2,(H,26,31)
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1.70n/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
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50236956
PNG
(CHEMBL4069091)
Show SMILES O\N=C/c1cnn2ccc(NC(=O)CCCN3CCN(CC3)c3cccc(Cl)c3Cl)cc12
Show InChI InChI=1S/C22H24Cl2N6O2/c23-18-3-1-4-19(22(18)24)29-11-9-28(10-12-29)7-2-5-21(31)27-17-6-8-30-20(13-17)16(14-25-30)15-26-32/h1,3-4,6,8,13-15,32H,2,5,7,9-12H2,(H,27,31)/b26-15-
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2.20n/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 D3 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))
BDBM50236956
PNG
(CHEMBL4069091)
Show SMILES O\N=C/c1cnn2ccc(NC(=O)CCCN3CCN(CC3)c3cccc(Cl)c3Cl)cc12
Show InChI InChI=1S/C22H24Cl2N6O2/c23-18-3-1-4-19(22(18)24)29-11-9-28(10-12-29)7-2-5-21(31)27-17-6-8-30-20(13-17)16(14-25-30)15-26-32/h1,3-4,6,8,13-15,32H,2,5,7,9-12H2,(H,27,31)/b26-15-
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2.60n/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
Transmembrane protease serine 6


(Homo sapiens (Human))
BDBM50236936
PNG
(CHEMBL4073533)
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+/m1/s1
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5.30n/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 D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM50236960
PNG
(CHEMBL4060403)
Show SMILES Clc1cccc(N2CCN(CCCC(=O)Nc3ccn4ncc(C=O)c4c3)CC2)c1Cl
Show InChI InChI=1S/C22H23Cl2N5O2/c23-18-3-1-4-19(22(18)24)28-11-9-27(10-12-28)7-2-5-21(31)26-17-6-8-29-20(13-17)16(15-30)14-25-29/h1,3-4,6,8,13-15H,2,5,7,9-12H2,(H,26,31)
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6.30n/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))
BDBM50236960
PNG
(CHEMBL4060403)
Show SMILES Clc1cccc(N2CCN(CCCC(=O)Nc3ccn4ncc(C=O)c4c3)CC2)c1Cl
Show InChI InChI=1S/C22H23Cl2N5O2/c23-18-3-1-4-19(22(18)24)28-11-9-27(10-12-28)7-2-5-21(31)26-17-6-8-29-20(13-17)16(15-30)14-25-29/h1,3-4,6,8,13-15H,2,5,7,9-12H2,(H,26,31)
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30n/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 receptor


(Homo sapiens (Human))
BDBM50236956
PNG
(CHEMBL4069091)
Show SMILES O\N=C/c1cnn2ccc(NC(=O)CCCN3CCN(CC3)c3cccc(Cl)c3Cl)cc12
Show InChI InChI=1S/C22H24Cl2N6O2/c23-18-3-1-4-19(22(18)24)29-11-9-28(10-12-29)7-2-5-21(31)27-17-6-8-30-20(13-17)16(14-25-30)15-26-32/h1,3-4,6,8,13-15,32H,2,5,7,9-12H2,(H,27,31)/b26-15-
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31n/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
Hepatocyte growth factor activator/Serine protease hepsin/Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))
BDBM50236936
PNG
(CHEMBL4073533)
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+/m1/s1
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120n/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))
BDBM50236960
PNG
(CHEMBL4060403)
Show SMILES Clc1cccc(N2CCN(CCCC(=O)Nc3ccn4ncc(C=O)c4c3)CC2)c1Cl
Show InChI InChI=1S/C22H23Cl2N5O2/c23-18-3-1-4-19(22(18)24)28-11-9-27(10-12-28)7-2-5-21(31)26-17-6-8-29-20(13-17)16(15-30)14-25-29/h1,3-4,6,8,13-15H,2,5,7,9-12H2,(H,26,31)
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210n/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
Dopamine D1 and D2 receptor


(Homo sapiens (Human))
BDBM50236956
PNG
(CHEMBL4069091)
Show SMILES O\N=C/c1cnn2ccc(NC(=O)CCCN3CCN(CC3)c3cccc(Cl)c3Cl)cc12
Show InChI InChI=1S/C22H24Cl2N6O2/c23-18-3-1-4-19(22(18)24)29-11-9-28(10-12-29)7-2-5-21(31)27-17-6-8-30-20(13-17)16(14-25-30)15-26-32/h1,3-4,6,8,13-15,32H,2,5,7,9-12H2,(H,27,31)/b26-15-
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2.90E+3n/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
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50236954
PNG
(CHEMBL4084977)
Show SMILES Brc1cccc(c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C14H10BrNO/c15-13-5-1-4-12(9-13)14(17)7-6-11-3-2-8-16-10-11/h1-10H/b7-6+
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n/an/a 2.60E+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 2C19


(Homo sapiens (Human))
BDBM50236946
PNG
(CHEMBL4063333)
Show SMILES O=C(\C=C\c1cccnc1)c1ccc2ccccc2c1
Show InChI InChI=1S/C18H13NO/c20-18(10-7-14-4-3-11-19-13-14)17-9-8-15-5-1-2-6-16(15)12-17/h1-13H/b10-7+
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n/an/a>2.00E+4n/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 1A


(Homo sapiens (Human))
BDBM50236954
PNG
(CHEMBL4084977)
Show SMILES Brc1cccc(c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C14H10BrNO/c15-13-5-1-4-12(9-13)14(17)7-6-11-3-2-8-16-10-11/h1-10H/b7-6+
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n/an/a 162n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibitory concentration against progesterone induced PRE-luciferase activity in CV-cells


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

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


(Homo sapiens (Human))
BDBM50236946
PNG
(CHEMBL4063333)
Show SMILES O=C(\C=C\c1cccnc1)c1ccc2ccccc2c1
Show InChI InChI=1S/C18H13NO/c20-18(10-7-14-4-3-11-19-13-14)17-9-8-15-5-1-2-6-16(15)12-17/h1-13H/b10-7+
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n/an/a 349n/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 2D6


(Homo sapiens (Human))
BDBM50236953
PNG
(CHEMBL4068333)
Show SMILES Clc1ccc(\C=C\C(=O)c2cccnc2)cc1Cl
Show InChI InChI=1S/C14H9Cl2NO/c15-12-5-3-10(8-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+
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n/an/a 1.02E+4n/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 1B1


(Homo sapiens (Human))
BDBM50236953
PNG
(CHEMBL4068333)
Show SMILES Clc1ccc(\C=C\C(=O)c2cccnc2)cc1Cl
Show InChI InChI=1S/C14H9Cl2NO/c15-12-5-3-10(8-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+
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n/an/a 96n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Binding affinity towards L100I mutant HIV-1 reverse transcriptase (as per ref 10 in the article)


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

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


(Homo sapiens (Human))
BDBM50236946
PNG
(CHEMBL4063333)
Show SMILES O=C(\C=C\c1cccnc1)c1ccc2ccccc2c1
Show InChI InChI=1S/C18H13NO/c20-18(10-7-14-4-3-11-19-13-14)17-9-8-15-5-1-2-6-16(15)12-17/h1-13H/b10-7+
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n/an/a 15n/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 3A


(Homo sapiens (Human))
BDBM50236954
PNG
(CHEMBL4084977)
Show SMILES Brc1cccc(c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C14H10BrNO/c15-13-5-1-4-12(9-13)14(17)7-6-11-3-2-8-16-10-11/h1-10H/b7-6+
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n/an/a 1.40E+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 2C9


(Homo sapiens (Human))
BDBM50236953
PNG
(CHEMBL4068333)
Show SMILES Clc1ccc(\C=C\C(=O)c2cccnc2)cc1Cl
Show InChI InChI=1S/C14H9Cl2NO/c15-12-5-3-10(8-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+
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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 1A


(Homo sapiens (Human))
BDBM50236953
PNG
(CHEMBL4068333)
Show SMILES Clc1ccc(\C=C\C(=O)c2cccnc2)cc1Cl
Show InChI InChI=1S/C14H9Cl2NO/c15-12-5-3-10(8-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+
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n/an/a 2.00E+3n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards 5-hydroxytryptamine 3 receptor was determined


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

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


(Homo sapiens (Human))
BDBM50236946
PNG
(CHEMBL4063333)
Show SMILES O=C(\C=C\c1cccnc1)c1ccc2ccccc2c1
Show InChI InChI=1S/C18H13NO/c20-18(10-7-14-4-3-11-19-13-14)17-9-8-15-5-1-2-6-16(15)12-17/h1-13H/b10-7+
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n/an/a 636n/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
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50236953
PNG
(CHEMBL4068333)
Show SMILES Clc1ccc(\C=C\C(=O)c2cccnc2)cc1Cl
Show InChI InChI=1S/C14H9Cl2NO/c15-12-5-3-10(8-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+
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n/an/a 624n/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
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50236953
PNG
(CHEMBL4068333)
Show SMILES Clc1ccc(\C=C\C(=O)c2cccnc2)cc1Cl
Show InChI InChI=1S/C14H9Cl2NO/c15-12-5-3-10(8-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+
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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 1B1


(Homo sapiens (Human))
BDBM50236954
PNG
(CHEMBL4084977)
Show SMILES Brc1cccc(c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C14H10BrNO/c15-13-5-1-4-12(9-13)14(17)7-6-11-3-2-8-16-10-11/h1-10H/b7-6+
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n/an/a 64n/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 2C9


(Homo sapiens (Human))
BDBM50236946
PNG
(CHEMBL4063333)
Show SMILES O=C(\C=C\c1cccnc1)c1ccc2ccccc2c1
Show InChI InChI=1S/C18H13NO/c20-18(10-7-14-4-3-11-19-13-14)17-9-8-15-5-1-2-6-16(15)12-17/h1-13H/b10-7+
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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 2C9


(Homo sapiens (Human))
BDBM50236954
PNG
(CHEMBL4084977)
Show SMILES Brc1cccc(c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C14H10BrNO/c15-13-5-1-4-12(9-13)14(17)7-6-11-3-2-8-16-10-11/h1-10H/b7-6+
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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))
BDBM50236946
PNG
(CHEMBL4063333)
Show SMILES O=C(\C=C\c1cccnc1)c1ccc2ccccc2c1
Show InChI InChI=1S/C18H13NO/c20-18(10-7-14-4-3-11-19-13-14)17-9-8-15-5-1-2-6-16(15)12-17/h1-13H/b10-7+
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n/an/a 4.40E+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 2D6


(Homo sapiens (Human))
BDBM50236954
PNG
(CHEMBL4084977)
Show SMILES Brc1cccc(c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C14H10BrNO/c15-13-5-1-4-12(9-13)14(17)7-6-11-3-2-8-16-10-11/h1-10H/b7-6+
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n/an/a 8.00E+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))
BDBM50236953
PNG
(CHEMBL4068333)
Show SMILES Clc1ccc(\C=C\C(=O)c2cccnc2)cc1Cl
Show InChI InChI=1S/C14H9Cl2NO/c15-12-5-3-10(8-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+
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n/an/a 1.50E+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 3A


(Homo sapiens (Human))
BDBM50236946
PNG
(CHEMBL4063333)
Show SMILES O=C(\C=C\c1cccnc1)c1ccc2ccccc2c1
Show InChI InChI=1S/C18H13NO/c20-18(10-7-14-4-3-11-19-13-14)17-9-8-15-5-1-2-6-16(15)12-17/h1-13H/b10-7+
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n/an/a 2.80E+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
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50236960
PNG
(CHEMBL4060403)
Show SMILES Clc1cccc(N2CCN(CCCC(=O)Nc3ccn4ncc(C=O)c4c3)CC2)c1Cl
Show InChI InChI=1S/C22H23Cl2N5O2/c23-18-3-1-4-19(22(18)24)28-11-9-27(10-12-28)7-2-5-21(31)26-17-6-8-29-20(13-17)16(15-30)14-25-29/h1,3-4,6,8,13-15H,2,5,7,9-12H2,(H,26,31)
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n/an/an/an/a 37n/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))
BDBM50236956
PNG
(CHEMBL4069091)
Show SMILES O\N=C/c1cnn2ccc(NC(=O)CCCN3CCN(CC3)c3cccc(Cl)c3Cl)cc12
Show InChI InChI=1S/C22H24Cl2N6O2/c23-18-3-1-4-19(22(18)24)29-11-9-28(10-12-29)7-2-5-21(31)27-17-6-8-30-20(13-17)16(14-25-30)15-26-32/h1,3-4,6,8,13-15,32H,2,5,7,9-12H2,(H,27,31)/b26-15-
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n/an/an/an/a 600n/an/an/an/a



Friedrich-Alexander University Erlangen-N£rnberg

Curated by ChEMBL


Assay Description
Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membranes coexpressing GalphaoA incubated for 30 mins measured after 75 min...


J Med Chem 60: 2908-2929 (2017)

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


(Homo sapiens (Human))
BDBM50236960
PNG
(CHEMBL4060403)
Show SMILES Clc1cccc(N2CCN(CCCC(=O)Nc3ccn4ncc(C=O)c4c3)CC2)c1Cl
Show InChI InChI=1S/C22H23Cl2N5O2/c23-18-3-1-4-19(22(18)24)28-11-9-27(10-12-28)7-2-5-21(31)26-17-6-8-29-20(13-17)16(15-30)14-25-29/h1,3-4,6,8,13-15H,2,5,7,9-12H2,(H,26,31)
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n/an/an/an/a 13n/an/an/an/a



Friedrich-Alexander University Erlangen-N£rnberg

Curated by ChEMBL


Assay Description
Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membranes coexpressing GalphaoA incubated for 30 mins measured after 75 min...


J Med Chem 60: 2908-2929 (2017)

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


(Homo sapiens (Human))
BDBM50236954
PNG
(CHEMBL4084977)
Show SMILES Brc1cccc(c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C14H10BrNO/c15-13-5-1-4-12(9-13)14(17)7-6-11-3-2-8-16-10-11/h1-10H/b7-6+
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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
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50236956
PNG
(CHEMBL4069091)
Show SMILES O\N=C/c1cnn2ccc(NC(=O)CCCN3CCN(CC3)c3cccc(Cl)c3Cl)cc12
Show InChI InChI=1S/C22H24Cl2N6O2/c23-18-3-1-4-19(22(18)24)29-11-9-28(10-12-29)7-2-5-21(31)27-17-6-8-30-20(13-17)16(14-25-30)15-26-32/h1,3-4,6,8,13-15,32H,2,5,7,9-12H2,(H,27,31)/b26-15-
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n/an/an/an/a 3.80n/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