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11 similar compounds to monomer 50103521

Compile data set for download or QSAR
Wt: 432.4
BDBM50103536
Wt: 562.5
BDBM50103548
Wt: 402.3
BDBM50103539
Wt: 530.4
BDBM50103543
Wt: 529.5
BDBM50103553
Wt: 981.1
BDBM50103533
Wt: 581.5
BDBM50103513
Purchase
Wt: 102.0
BDBM50103516
Purchase
Wt: 245.3
BDBM50103517
Purchase
Wt: 380.4
BDBM50103523
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Wt: 414.4
BDBM50103525

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 34 hits for monomerid = 50103536,50103548,50103539,50103543,50103553,50103533,50103513,50103516,50103517,50103523,50103525   
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
Cytochrome P450 11A1


(Rattus norvegicus)
BDBM50103513
PNG
(CHEBI:17076 | Chemform | Gerox | NSC-14083 | STREP...)
Show SMILES CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
Show InChI InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
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n/an/a 2.23E+3n/an/an/an/an/an/a



National Chemical Laboratory

Curated by ChEMBL


Assay Description
Antibacterial activity against gram positive bacteria Enterococcus faecalis was determined by twofold Micro-broth dilution assay


Bioorg Med Chem Lett 14: 773-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.018
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50103516
PNG
(CHEBI:40009 | CYCLOSERINE | Cycloserine | Seromyci...)
Show SMILES N[C@@H]1CONC1=O
Show InChI InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...


Drug Metab Dispos 40: 2332-41 (2012)

More data for this
Ligand-Target Pair
Bile salt export pump (BSEP)


(Homo sapiens (Human))
BDBM50103517
PNG
(PINACIDIL)
Show SMILES CC(N\C(Nc1ccncc1)=N/C#N)C(C)(C)C
Show InChI InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)
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n/an/a 3.48E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair
Bile salt export pump


(Rattus norvegicus)
BDBM50103516
PNG
(CHEBI:40009 | CYCLOSERINE | Cycloserine | Seromyci...)
Show SMILES N[C@@H]1CONC1=O
Show InChI InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate up...


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair
Bile salt export pump


(Rattus norvegicus)
BDBM50103517
PNG
(PINACIDIL)
Show SMILES CC(N\C(Nc1ccncc1)=N/C#N)C(C)(C)C
Show InChI InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)
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n/an/a 2.22E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate up...


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair
Bile salt export pump


(Rattus norvegicus)
BDBM50103513
PNG
(CHEBI:17076 | Chemform | Gerox | NSC-14083 | STREP...)
Show SMILES CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
Show InChI InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate up...


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair
Bile salt export pump (BSEP)


(Homo sapiens (Human))
BDBM50103513
PNG
(CHEBI:17076 | Chemform | Gerox | NSC-14083 | STREP...)
Show SMILES CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
Show InChI InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Mus musculus)
BDBM50103523
PNG
(CHEBI:6827 | METHICILLIN | Methicillin | Meticilli...)
Show SMILES COc1cccc(OC)c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O
Show InChI InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1
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n/an/a 1.16E+5n/an/an/an/an/an/a



Wilkes University

Curated by ChEMBL


Assay Description
Inhibition of mouse OAT3 expressed in CHO cells assessed as inhibition of fluorescein uptake over 20 mins


Drug Metab Dispos 41: 791-800 (2013)


Article DOI: 10.1124/dmd.112.049569
BindingDB Entry DOI: 10.7270/Q2TF003W
More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Mus musculus)
BDBM50103525
PNG
(CHEBI:7447 | NAFCILLIN | Nafcillin | Nallpen | Uni...)
Show SMILES CCOc1ccc2ccccc2c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O
Show InChI InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1
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n/an/a 3.49E+4n/an/an/an/an/an/a



Wilkes University

Curated by ChEMBL


Assay Description
Inhibition of mouse OAT3 expressed in CHO cells assessed as inhibition of fluorescein uptake over 20 mins


Drug Metab Dispos 41: 791-800 (2013)


Article DOI: 10.1124/dmd.112.049569
BindingDB Entry DOI: 10.7270/Q2TF003W
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50103533
PNG
(CHEMBL3343947)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C47H76N14O9/c1-5-28(4)39(45(70)57-33(40(49)65)10-6-7-21-48)61-42(67)35(12-9-23-55-47(52)53)58-43(68)36(25-29-13-17-31(62)18-14-29)60-44(69)37(26-30-15-19-32(63)20-16-30)59-41(66)34(11-8-22-54-46(50)51)56-38(64)24-27(2)3/h13-20,27-28,33-37,39,62-63H,5-12,21-26,48H2,1-4H3,(H2,49,65)(H,56,64)(H,57,70)(H,58,68)(H,59,66)(H,60,69)(H,61,67)(H4,50,51,54)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,39-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]isoVa-RYYRIK-NH2 from human ORL1 receptor expressed in African green monkey COS7 cells after 90 mins by topcount analysis


Bioorg Med Chem 22: 5902-9 (2014)


Article DOI: 10.1016/j.bmc.2014.09.018
BindingDB Entry DOI: 10.7270/Q2WD42BN
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50103533
PNG
(CHEMBL3343947)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C47H76N14O9/c1-5-28(4)39(45(70)57-33(40(49)65)10-6-7-21-48)61-42(67)35(12-9-23-55-47(52)53)58-43(68)36(25-29-13-17-31(62)18-14-29)60-44(69)37(26-30-15-19-32(63)20-16-30)59-41(66)34(11-8-22-54-46(50)51)56-38(64)24-27(2)3/h13-20,27-28,33-37,39,62-63H,5-12,21-26,48H2,1-4H3,(H2,49,65)(H,56,64)(H,57,70)(H,58,68)(H,59,66)(H,60,69)(H,61,67)(H4,50,51,54)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,39-/m0/s1
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n/an/a 0.0330n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]]nociceptin from human ORL1 receptor high affinity binding site expressed in African green monkey COS7 cells after 90 mins by top...


Bioorg Med Chem 22: 5902-9 (2014)


Article DOI: 10.1016/j.bmc.2014.09.018
BindingDB Entry DOI: 10.7270/Q2WD42BN
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50103536
PNG
(CHEMBL3357987)
Show SMILES COCc1noc2c(F)c3N4CC(C)OC(C)C4C4(Cc3cc12)C(=O)NC(=O)NC4=O
Show InChI InChI=1S/C20H21FN4O6/c1-8-6-25-14-10(4-11-12(7-29-3)24-31-15(11)13(14)21)5-20(16(25)9(2)30-8)17(26)22-19(28)23-18(20)27/h4,8-9,16H,5-7H2,1-3H3,(H2,22,23,26,27,28)
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n/an/a 1.60E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay


J Med Chem 57: 9078-95 (2014)


Article DOI: 10.1021/jm501174m
BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50103539
PNG
(CHEMBL3357982)
Show SMILES C[C@@H]1CN2[C@@H]([C@@H](C)O1)C1(Cc3cc4c(C)noc4c(F)c23)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C19H19FN4O5/c1-7-6-24-13-10(4-11-8(2)23-29-14(11)12(13)20)5-19(15(24)9(3)28-7)16(25)21-18(27)22-17(19)26/h4,7,9,15H,5-6H2,1-3H3,(H2,21,22,25,26,27)/t7-,9-,15+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay


J Med Chem 57: 9078-95 (2014)


Article DOI: 10.1021/jm501174m
BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50103543
PNG
(CHEMBL3358006)
Show SMILES C[C@@H]1CN(CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1)c1nc(no1)C(F)(F)F
Show InChI InChI=1S/C21H22F4N6O4S/c1-13-10-30(20-28-18(29-35-20)21(23,24)25)5-6-31(13)19-26-8-16(9-27-19)34-11-15-4-3-14(7-17(15)22)12-36(2,32)33/h3-4,7-9,13H,5-6,10-12H2,1-2H3/t13-/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin)


J Med Chem 57: 8984-98 (2014)


Article DOI: 10.1021/jm5011012
BindingDB Entry DOI: 10.7270/Q29G5PK1
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50103543
PNG
(CHEMBL3358006)
Show SMILES C[C@@H]1CN(CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1)c1nc(no1)C(F)(F)F
Show InChI InChI=1S/C21H22F4N6O4S/c1-13-10-30(20-28-18(29-35-20)21(23,24)25)5-6-31(13)19-26-8-16(9-27-19)34-11-15-4-3-14(7-17(15)22)12-36(2,32)33/h3-4,7-9,13H,5-6,10-12H2,1-2H3/t13-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of NaV1.5 (unknown origin)


J Med Chem 57: 8984-98 (2014)


Article DOI: 10.1021/jm5011012
BindingDB Entry DOI: 10.7270/Q29G5PK1
More data for this
Ligand-Target Pair
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM50103543
PNG
(CHEMBL3358006)
Show SMILES C[C@@H]1CN(CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1)c1nc(no1)C(F)(F)F
Show InChI InChI=1S/C21H22F4N6O4S/c1-13-10-30(20-28-18(29-35-20)21(23,24)25)5-6-31(13)19-26-8-16(9-27-19)34-11-15-4-3-14(7-17(15)22)12-36(2,32)33/h3-4,7-9,13H,5-6,10-12H2,1-2H3/t13-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CaV1.2 (unknown origin)


J Med Chem 57: 8984-98 (2014)


Article DOI: 10.1021/jm5011012
BindingDB Entry DOI: 10.7270/Q29G5PK1
More data for this
Ligand-Target Pair
Voltage-gated potassium channel beta subunit Mink


(Homo sapiens (Human))
BDBM50103543
PNG
(CHEMBL3358006)
Show SMILES C[C@@H]1CN(CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1)c1nc(no1)C(F)(F)F
Show InChI InChI=1S/C21H22F4N6O4S/c1-13-10-30(20-28-18(29-35-20)21(23,24)25)5-6-31(13)19-26-8-16(9-27-19)34-11-15-4-3-14(7-17(15)22)12-36(2,32)33/h3-4,7-9,13H,5-6,10-12H2,1-2H3/t13-/m1/s1
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n/an/a 2.70E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of IKs channel (unknown origin)


J Med Chem 57: 8984-98 (2014)


Article DOI: 10.1021/jm5011012
BindingDB Entry DOI: 10.7270/Q29G5PK1
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50103543
PNG
(CHEMBL3358006)
Show SMILES C[C@@H]1CN(CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1)c1nc(no1)C(F)(F)F
Show InChI InChI=1S/C21H22F4N6O4S/c1-13-10-30(20-28-18(29-35-20)21(23,24)25)5-6-31(13)19-26-8-16(9-27-19)34-11-15-4-3-14(7-17(15)22)12-36(2,32)33/h3-4,7-9,13H,5-6,10-12H2,1-2H3/t13-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp based electrophysiology method


J Med Chem 57: 8984-98 (2014)


Article DOI: 10.1021/jm5011012
BindingDB Entry DOI: 10.7270/Q29G5PK1
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50103548
PNG
(CHEMBL3358010)
Show SMILES C[C@@H]1CN(CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1)C(=O)OC1(COC1)C(F)(F)F
Show InChI InChI=1S/C23H26F4N4O6S/c1-15-10-30(21(32)37-22(13-35-14-22)23(25,26)27)5-6-31(15)20-28-8-18(9-29-20)36-11-17-4-3-16(7-19(17)24)12-38(2,33)34/h3-4,7-9,15H,5-6,10-14H2,1-2H3/t15-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp based electrophysiology method


J Med Chem 57: 8984-98 (2014)


Article DOI: 10.1021/jm5011012
BindingDB Entry DOI: 10.7270/Q29G5PK1
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50103543
PNG
(CHEMBL3358006)
Show SMILES C[C@@H]1CN(CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1)c1nc(no1)C(F)(F)F
Show InChI InChI=1S/C21H22F4N6O4S/c1-13-10-30(20-28-18(29-35-20)21(23,24)25)5-6-31(13)19-26-8-16(9-27-19)34-11-15-4-3-14(7-17(15)22)12-36(2,32)33/h3-4,7-9,13H,5-6,10-12H2,1-2H3/t13-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin) by high throughput fluorescence assay


J Med Chem 57: 8984-98 (2014)


Article DOI: 10.1021/jm5011012
BindingDB Entry DOI: 10.7270/Q29G5PK1
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50103543
PNG
(CHEMBL3358006)
Show SMILES C[C@@H]1CN(CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1)c1nc(no1)C(F)(F)F
Show InChI InChI=1S/C21H22F4N6O4S/c1-13-10-30(20-28-18(29-35-20)21(23,24)25)5-6-31(13)19-26-8-16(9-27-19)34-11-15-4-3-14(7-17(15)22)12-36(2,32)33/h3-4,7-9,13H,5-6,10-12H2,1-2H3/t13-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) by high throughput fluorescence assay


J Med Chem 57: 8984-98 (2014)


Article DOI: 10.1021/jm5011012
BindingDB Entry DOI: 10.7270/Q29G5PK1
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50103543
PNG
(CHEMBL3358006)
Show SMILES C[C@@H]1CN(CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1)c1nc(no1)C(F)(F)F
Show InChI InChI=1S/C21H22F4N6O4S/c1-13-10-30(20-28-18(29-35-20)21(23,24)25)5-6-31(13)19-26-8-16(9-27-19)34-11-15-4-3-14(7-17(15)22)12-36(2,32)33/h3-4,7-9,13H,5-6,10-12H2,1-2H3/t13-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) by high throughput fluorescence assay


J Med Chem 57: 8984-98 (2014)


Article DOI: 10.1021/jm5011012
BindingDB Entry DOI: 10.7270/Q29G5PK1
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50103543
PNG
(CHEMBL3358006)
Show SMILES C[C@@H]1CN(CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1)c1nc(no1)C(F)(F)F
Show InChI InChI=1S/C21H22F4N6O4S/c1-13-10-30(20-28-18(29-35-20)21(23,24)25)5-6-31(13)19-26-8-16(9-27-19)34-11-15-4-3-14(7-17(15)22)12-36(2,32)33/h3-4,7-9,13H,5-6,10-12H2,1-2H3/t13-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) by high throughput fluorescence assay


J Med Chem 57: 8984-98 (2014)


Article DOI: 10.1021/jm5011012
BindingDB Entry DOI: 10.7270/Q29G5PK1
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50103543
PNG
(CHEMBL3358006)
Show SMILES C[C@@H]1CN(CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1)c1nc(no1)C(F)(F)F
Show InChI InChI=1S/C21H22F4N6O4S/c1-13-10-30(20-28-18(29-35-20)21(23,24)25)5-6-31(13)19-26-8-16(9-27-19)34-11-15-4-3-14(7-17(15)22)12-36(2,32)33/h3-4,7-9,13H,5-6,10-12H2,1-2H3/t13-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) by high throughput fluorescence assay


J Med Chem 57: 8984-98 (2014)


Article DOI: 10.1021/jm5011012
BindingDB Entry DOI: 10.7270/Q29G5PK1
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50103553
PNG
(CHEMBL3358004)
Show SMILES C[C@@H]1CN(CCN1c1ncc(OCc2ccc(CS(C)(=N)=O)cc2F)cn1)c1nnc(o1)C(F)(F)F
Show InChI InChI=1S/C21H23F4N7O3S/c1-13-10-31(20-30-29-18(35-20)21(23,24)25)5-6-32(13)19-27-8-16(9-28-19)34-11-15-4-3-14(7-17(15)22)12-36(2,26)33/h3-4,7-9,13,26H,5-6,10-12H2,1-2H3/t13-,36?/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp based electrophysiology method


J Med Chem 57: 8984-98 (2014)


Article DOI: 10.1021/jm5011012
BindingDB Entry DOI: 10.7270/Q29G5PK1
More data for this
Ligand-Target Pair
Glucose-dependent insulinotropic receptor


(Mus musculus)
BDBM50103553
PNG
(CHEMBL3358004)
Show SMILES C[C@@H]1CN(CCN1c1ncc(OCc2ccc(CS(C)(=N)=O)cc2F)cn1)c1nnc(o1)C(F)(F)F
Show InChI InChI=1S/C21H23F4N7O3S/c1-13-10-31(20-30-29-18(35-20)21(23,24)25)5-6-32(13)19-27-8-16(9-28-19)34-11-15-4-3-14(7-17(15)22)12-36(2,26)33/h3-4,7-9,13,26H,5-6,10-12H2,1-2H3/t13-,36?/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay


J Med Chem 57: 8984-98 (2014)


Article DOI: 10.1021/jm5011012
BindingDB Entry DOI: 10.7270/Q29G5PK1
More data for this
Ligand-Target Pair
G-protein coupled receptor 119 (GPR119)


(Homo sapiens (Human))
BDBM50103553
PNG
(CHEMBL3358004)
Show SMILES C[C@@H]1CN(CCN1c1ncc(OCc2ccc(CS(C)(=N)=O)cc2F)cn1)c1nnc(o1)C(F)(F)F
Show InChI InChI=1S/C21H23F4N7O3S/c1-13-10-31(20-30-29-18(35-20)21(23,24)25)5-6-32(13)19-27-8-16(9-28-19)34-11-15-4-3-14(7-17(15)22)12-36(2,26)33/h3-4,7-9,13,26H,5-6,10-12H2,1-2H3/t13-,36?/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay


J Med Chem 57: 8984-98 (2014)


Article DOI: 10.1021/jm5011012
BindingDB Entry DOI: 10.7270/Q29G5PK1
More data for this
Ligand-Target Pair
G-protein coupled receptor 119 (GPR119)


(Homo sapiens (Human))
BDBM50103548
PNG
(CHEMBL3358010)
Show SMILES C[C@@H]1CN(CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1)C(=O)OC1(COC1)C(F)(F)F
Show InChI InChI=1S/C23H26F4N4O6S/c1-15-10-30(21(32)37-22(13-35-14-22)23(25,26)27)5-6-31(15)20-28-8-18(9-29-20)36-11-17-4-3-16(7-19(17)24)12-38(2,33)34/h3-4,7-9,15H,5-6,10-14H2,1-2H3/t15-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay


J Med Chem 57: 8984-98 (2014)


Article DOI: 10.1021/jm5011012
BindingDB Entry DOI: 10.7270/Q29G5PK1
More data for this
Ligand-Target Pair
G-protein coupled receptor 119 (GPR119)


(Homo sapiens (Human))
BDBM50103543
PNG
(CHEMBL3358006)
Show SMILES C[C@@H]1CN(CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1)c1nc(no1)C(F)(F)F
Show InChI InChI=1S/C21H22F4N6O4S/c1-13-10-30(20-28-18(29-35-20)21(23,24)25)5-6-31(13)19-26-8-16(9-27-19)34-11-15-4-3-14(7-17(15)22)12-36(2,32)33/h3-4,7-9,13H,5-6,10-12H2,1-2H3/t13-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay


J Med Chem 57: 8984-98 (2014)


Article DOI: 10.1021/jm5011012
BindingDB Entry DOI: 10.7270/Q29G5PK1
More data for this
Ligand-Target Pair
Glucose-dependent insulinotropic receptor


(Mus musculus)
BDBM50103543
PNG
(CHEMBL3358006)
Show SMILES C[C@@H]1CN(CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1)c1nc(no1)C(F)(F)F
Show InChI InChI=1S/C21H22F4N6O4S/c1-13-10-30(20-28-18(29-35-20)21(23,24)25)5-6-31(13)19-26-8-16(9-27-19)34-11-15-4-3-14(7-17(15)22)12-36(2,32)33/h3-4,7-9,13H,5-6,10-12H2,1-2H3/t13-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay


J Med Chem 57: 8984-98 (2014)


Article DOI: 10.1021/jm5011012
BindingDB Entry DOI: 10.7270/Q29G5PK1
More data for this
Ligand-Target Pair
Glucose-dependent insulinotropic receptor


(Mus musculus)
BDBM50103548
PNG
(CHEMBL3358010)
Show SMILES C[C@@H]1CN(CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1)C(=O)OC1(COC1)C(F)(F)F
Show InChI InChI=1S/C23H26F4N4O6S/c1-15-10-30(21(32)37-22(13-35-14-22)23(25,26)27)5-6-31(15)20-28-8-18(9-29-20)36-11-17-4-3-16(7-19(17)24)12-38(2,33)34/h3-4,7-9,15H,5-6,10-14H2,1-2H3/t15-/m1/s1
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n/an/an/an/a 140n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR119 expressed in HEK293S cells assessed as cAMP accumulation incubated for 45 mins by HTRF assay


J Med Chem 57: 8984-98 (2014)


Article DOI: 10.1021/jm5011012
BindingDB Entry DOI: 10.7270/Q29G5PK1
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50103533
PNG
(CHEMBL3343947)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C47H76N14O9/c1-5-28(4)39(45(70)57-33(40(49)65)10-6-7-21-48)61-42(67)35(12-9-23-55-47(52)53)58-43(68)36(25-29-13-17-31(62)18-14-29)60-44(69)37(26-30-15-19-32(63)20-16-30)59-41(66)34(11-8-22-54-46(50)51)56-38(64)24-27(2)3/h13-20,27-28,33-37,39,62-63H,5-12,21-26,48H2,1-4H3,(H2,49,65)(H,56,64)(H,57,70)(H,58,68)(H,59,66)(H,60,69)(H,61,67)(H4,50,51,54)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,39-/m0/s1
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n/an/a 8.5n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]]nociceptin from human ORL1 receptor expressed in African green monkey COS7 cells after 90 mins by topcount analysis


Bioorg Med Chem 22: 5902-9 (2014)


Article DOI: 10.1016/j.bmc.2014.09.018
BindingDB Entry DOI: 10.7270/Q2WD42BN
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50103517
PNG
(PINACIDIL)
Show SMILES CC(N\C(Nc1ccncc1)=N/C#N)C(C)(C)C
Show InChI InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)
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n/an/a 1.61E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...


Drug Metab Dispos 40: 2332-41 (2012)

More data for this
Ligand-Target Pair
Bile salt export pump (BSEP)


(Homo sapiens (Human))
BDBM50103516
PNG
(CHEBI:40009 | CYCLOSERINE | Cycloserine | Seromyci...)
Show SMILES N[C@@H]1CONC1=O
Show InChI InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair