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131 similar compounds to monomer 50089674

Wt: 853.9
BDBM50001839
Purchase
Wt: 626.6
BDBM50035392
Wt: 680.6
BDBM50035394
Wt: 353.4
BDBM50066835
Wt: 549.5
BDBM50066858
Wt: 542.8
BDBM50041475
Wt: 546.6
BDBM50033086
Wt: 560.6
BDBM50033087
Wt: 549.4
BDBM50066854
Wt: 547.5
BDBM50066856
Wt: 563.5
BDBM50066857
Wt: 534.5
BDBM50033091
Wt: 548.5
BDBM50033092
Wt: 510.5
BDBM50033095
Wt: 472.6
BDBM50033096
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Displayed 1 to 15 (of 107 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 54 hits for monomerid = 50001839,50035392,50035394,50066835,50066858,50041475,50033086,50033087,50066854,50066856,50066857,50033091,50033092,50033095,50033096   
Target
(Institution)
LigandTarget
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
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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840n/an/an/an/an/an/an/an/a



Universit£tsmedizin G£ttingen

Curated by ChEMBL


Assay Description
Inhibition of human OATP1B1-mediated [3H]estrone 3-sulfate at after 5 mins by Dixon plot method


Eur J Med Chem 92: 723-31 (2015)

More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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1.80E+3n/an/an/an/an/an/an/an/a



Universit£tsmedizin G£ttingen

Curated by ChEMBL


Assay Description
Inhibition of human OATP1B3-mediated [3H]CCK-8 after 5 mins by Dixon plot method


Eur J Med Chem 92: 723-31 (2015)

More data for this
Ligand-Target Pair
Serum paraoxonase/arylesterase 1


(Homo sapiens (Human))
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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PubMed
1.65E+4n/a 4.20E+4n/an/an/an/an/an/a



Ahi Evran University



Assay Description
Paraoxonase enzyme activity was determined at 25 C with paraoxon (1 mM) in 50 mM glycine-NaOH (pH 10.5) containing 1 mM CaCl2. The enzyme assay was ...


Chem Biol Drug Des 88: 188-96 (2016)

More data for this
Ligand-Target Pair
Uridine-5'-diphosphoglucuronosyltransferase 2B7


(Homo sapiens (Human))
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
Refer to Fisher et al., Drug Metab. Dispos., 28:560-566.


J Enzyme Inhib Med Chem 26: 386-93 (2011)

More data for this
Ligand-Target Pair
Uridine-5'-diphosphoglucuronosyltransferase 1A1


(Homo sapiens (Human))
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
Refer to Fisher et al., Drug Metab. Dispos., 28:560-566.


J Enzyme Inhib Med Chem 26: 386-93 (2011)

More data for this
Ligand-Target Pair
Uridine-5'-diphosphoglucuronosyltransferase 2B10


(Homo sapiens (Human))
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences



Assay Description
Refer to Fisher et al., Drug Metab. Dispos., 28:560-566.


J Enzyme Inhib Med Chem 26: 386-93 (2011)

More data for this
Ligand-Target Pair
VEGF-receptor 2 and tyrosine-protein kinase SRC


(Homo sapiens (Human))
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ degli Studi di Padova

Curated by ChEMBL


Assay Description
Inhibition of Src (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis


J Med Chem 57: 4598-605 (2014)

More data for this
Ligand-Target Pair
MER intracellular domain/EGFR extracellular domain chimera


(Homo sapiens (human))
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ degli Studi di Padova

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysi...


J Med Chem 57: 4598-605 (2014)

More data for this
Ligand-Target Pair
Fibroblast growth factor receptor


(Homo sapiens (human))
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ degli Studi di Padova

Curated by ChEMBL


Assay Description
Inhibition of FGFR1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analys...


J Med Chem 57: 4598-605 (2014)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ degli Studi di Padova

Curated by ChEMBL


Assay Description
Inhibition of Abl1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysi...


J Med Chem 57: 4598-605 (2014)

More data for this
Ligand-Target Pair
CYSLTR2


(HUMAN)
BDBM50033086
PNG
(CHEMBL3342956)
Show SMILES OC(=O)CCCCN1CC(Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc12)C(O)=O
Show InChI InChI=1/C31H34N2O7/c34-28(35)14-4-6-19-33-21-27(31(37)38)40-29-25(12-8-13-26(29)33)32-30(36)23-15-17-24(18-16-23)39-20-7-5-11-22-9-2-1-3-10-22/h1-3,8-10,12-13,15-18,27H,4-7,11,14,19-21H2,(H,32,36)(H,34,35)(H,37,38)
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n/an/a 170n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubat...


ACS Med Chem Lett 5: 1230-4 (2014)

More data for this
Ligand-Target Pair
CYSLTR2


(HUMAN)
BDBM50033087
PNG
(CHEMBL3342957)
Show SMILES OC(=O)CCCCCN1CC(Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc12)C(O)=O
Show InChI InChI=1/C32H36N2O7/c35-29(36)15-5-2-7-20-34-22-28(32(38)39)41-30-26(13-9-14-27(30)34)33-31(37)24-16-18-25(19-17-24)40-21-8-6-12-23-10-3-1-4-11-23/h1,3-4,9-11,13-14,16-19,28H,2,5-8,12,15,20-22H2,(H,33,37)(H,35,36)(H,38,39)
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n/an/a 290n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubat...


ACS Med Chem Lett 5: 1230-4 (2014)

More data for this
Ligand-Target Pair
CYSLTR2


(HUMAN)
BDBM50033091
PNG
(CHEMBL3342961)
Show SMILES OC(=O)CCCN1CC(Oc2c(NC(=O)c3ccc(OCCCOc4ccccc4)cc3)cccc12)C(O)=O
Show InChI InChI=1/C29H30N2O8/c32-26(33)11-5-16-31-19-25(29(35)36)39-27-23(9-4-10-24(27)31)30-28(34)20-12-14-22(15-13-20)38-18-6-17-37-21-7-2-1-3-8-21/h1-4,7-10,12-15,25H,5-6,11,16-19H2,(H,30,34)(H,32,33)(H,35,36)
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n/an/a 16n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubat...


ACS Med Chem Lett 5: 1230-4 (2014)

More data for this
Ligand-Target Pair
CYSLTR2


(HUMAN)
BDBM50033092
PNG
(CHEMBL3342962)
Show SMILES OC(=O)CCCN1CC(Oc2c(NC(=O)c3ccc(OCCCCOc4ccccc4)cc3)cccc12)C(O)=O
Show InChI InChI=1/C30H32N2O8/c33-27(34)12-7-17-32-20-26(30(36)37)40-28-24(10-6-11-25(28)32)31-29(35)21-13-15-23(16-14-21)39-19-5-4-18-38-22-8-2-1-3-9-22/h1-3,6,8-11,13-16,26H,4-5,7,12,17-20H2,(H,31,35)(H,33,34)(H,36,37)
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n/an/a 17n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubat...


ACS Med Chem Lett 5: 1230-4 (2014)

More data for this
Ligand-Target Pair
CYSLTR2


(HUMAN)
BDBM50033095
PNG
(CHEMBL3342946)
Show SMILES CCN(CC)C(=O)\C=C(/C)c1ccc2oc(C(=O)c3ccc(cc3)C#N)c(NC(=O)C(\C#N)=C(\C)O)c2c1
Show InChI InChI=1S/C29H26N4O5/c1-5-33(6-2)25(35)13-17(3)21-11-12-24-22(14-21)26(32-29(37)23(16-31)18(4)34)28(38-24)27(36)20-9-7-19(15-30)8-10-20/h7-14,34H,5-6H2,1-4H3,(H,32,37)/b17-13+,23-18-
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n/an/a 7.70E+3n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubat...


ACS Med Chem Lett 5: 1230-4 (2014)

More data for this
Ligand-Target Pair
CYSLTR2


(HUMAN)
BDBM50033096
PNG
(CHEMBL285954)
Show SMILES CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](Sc1ccc(cc1)C(O)=O)[C@@H](O)CCCC(O)=O
Show InChI InChI=1S/C27H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(28)15-14-17-26(29)30)33-23-20-18-22(19-21-23)27(31)32/h6-7,9-13,16,18-21,24-25,28H,2-5,8,14-15,17H2,1H3,(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t24-,25+/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubat...


ACS Med Chem Lett 5: 1230-4 (2014)

More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(HUMAN)
BDBM50033092
PNG
(CHEMBL3342962)
Show SMILES OC(=O)CCCN1CC(Oc2c(NC(=O)c3ccc(OCCCCOc4ccccc4)cc3)cccc12)C(O)=O
Show InChI InChI=1/C30H32N2O8/c33-27(34)12-7-17-32-20-26(30(36)37)40-28-24(10-6-11-25(28)32)31-29(35)21-13-15-23(16-14-21)39-19-5-4-18-38-22-8-2-1-3-9-22/h1-3,6,8-11,13-16,26H,4-5,7,12,17-20H2,(H,31,35)(H,33,34)(H,36,37)
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n/an/a 32n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated ...


ACS Med Chem Lett 5: 1230-4 (2014)

More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(HUMAN)
BDBM50033091
PNG
(CHEMBL3342961)
Show SMILES OC(=O)CCCN1CC(Oc2c(NC(=O)c3ccc(OCCCOc4ccccc4)cc3)cccc12)C(O)=O
Show InChI InChI=1/C29H30N2O8/c32-26(33)11-5-16-31-19-25(29(35)36)39-27-23(9-4-10-24(27)31)30-28(34)20-12-14-22(15-13-20)38-18-6-17-37-21-7-2-1-3-8-21/h1-4,7-10,12-15,25H,5-6,11,16-19H2,(H,30,34)(H,32,33)(H,35,36)
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n/an/a 290n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated ...


ACS Med Chem Lett 5: 1230-4 (2014)

More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(HUMAN)
BDBM50033087
PNG
(CHEMBL3342957)
Show SMILES OC(=O)CCCCCN1CC(Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc12)C(O)=O
Show InChI InChI=1/C32H36N2O7/c35-29(36)15-5-2-7-20-34-22-28(32(38)39)41-30-26(13-9-14-27(30)34)33-31(37)24-16-18-25(19-17-24)40-21-8-6-12-23-10-3-1-4-11-23/h1,3-4,9-11,13-14,16-19,28H,2,5-8,12,15,20-22H2,(H,33,37)(H,35,36)(H,38,39)
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n/an/a 130n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated ...


ACS Med Chem Lett 5: 1230-4 (2014)

More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(HUMAN)
BDBM50033086
PNG
(CHEMBL3342956)
Show SMILES OC(=O)CCCCN1CC(Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc12)C(O)=O
Show InChI InChI=1/C31H34N2O7/c34-28(35)14-4-6-19-33-21-27(31(37)38)40-29-25(12-8-13-26(29)33)32-30(36)23-15-17-24(18-16-23)39-20-7-5-11-22-9-2-1-3-10-22/h1-3,8-10,12-13,15-18,27H,4-7,11,14,19-21H2,(H,32,36)(H,34,35)(H,37,38)
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n/an/a 44n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated ...


ACS Med Chem Lett 5: 1230-4 (2014)

More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(HUMAN)
BDBM50033095
PNG
(CHEMBL3342946)
Show SMILES CCN(CC)C(=O)\C=C(/C)c1ccc2oc(C(=O)c3ccc(cc3)C#N)c(NC(=O)C(\C#N)=C(\C)O)c2c1
Show InChI InChI=1S/C29H26N4O5/c1-5-33(6-2)25(35)13-17(3)21-11-12-24-22(14-21)26(32-29(37)23(16-31)18(4)34)28(38-24)27(36)20-9-7-19(15-30)8-10-20/h7-14,34H,5-6H2,1-4H3,(H,32,37)/b17-13+,23-18-
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n/an/a 9.70E+3n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated ...


ACS Med Chem Lett 5: 1230-4 (2014)

More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(HUMAN)
BDBM50033096
PNG
(CHEMBL285954)
Show SMILES CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](Sc1ccc(cc1)C(O)=O)[C@@H](O)CCCC(O)=O
Show InChI InChI=1S/C27H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(28)15-14-17-26(29)30)33-23-20-18-22(19-21-23)27(31)32/h6-7,9-13,16,18-21,24-25,28H,2-5,8,14-15,17H2,1H3,(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t24-,25+/m0/s1
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n/an/a 440n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated ...


ACS Med Chem Lett 5: 1230-4 (2014)

More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50035392
PNG
(CHEMBL3343371)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4nnn(c4C)-c4ccccc4C)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C34H35FN6O5/c1-22-7-4-5-8-28(22)41-23(2)33(38-39-41)34(42)37-24-9-10-30(26(35)19-24)46-29-11-12-36-27-21-32(31(43-3)20-25(27)29)45-16-6-13-40-14-17-44-18-15-40/h4-5,7-12,19-21H,6,13-18H2,1-3H3,(H,37,42)
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n/an/a 10n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay


Bioorg Med Chem 22: 6438-52 (2014)

More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50035394
PNG
(CHEMBL3343373)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4nnn(c4C)-c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C34H32F4N6O5/c1-21-32(41-42-44(21)27-7-4-3-6-24(27)34(36,37)38)33(45)40-22-8-9-29(25(35)18-22)49-28-10-11-39-26-20-31(30(46-2)19-23(26)28)48-15-5-12-43-13-16-47-17-14-43/h3-4,6-11,18-20H,5,12-17H2,1-2H3,(H,40,45)
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n/an/a 4.70n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay


Bioorg Med Chem 22: 6438-52 (2014)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50041475
PNG
(CHEMBL3357420)
Show SMILES CC(C)n1nnc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C27H22Cl3N3O3/c1-16(2)33-24(26(31-32-33)25-21(28)7-4-8-22(25)29)15-36-20-12-11-18(23(30)14-20)10-9-17-5-3-6-19(13-17)27(34)35/h3-14,16H,15H2,1-2H3,(H,34,35)/b10-9+
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n/an/an/an/a 123n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at FXR (unknown origin) assessed as ligand-mediated interaction of the SRC1 peptide with protein LBD by FRET assay


Bioorg Med Chem Lett 25: 280-4 (2014)

More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50041475
PNG
(CHEMBL3357420)
Show SMILES CC(C)n1nnc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C27H22Cl3N3O3/c1-16(2)33-24(26(31-32-33)25-21(28)7-4-8-22(25)29)15-36-20-12-11-18(23(30)14-20)10-9-17-5-3-6-19(13-17)27(34)35/h3-14,16H,15H2,1-2H3,(H,34,35)/b10-9+
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n/an/an/an/a 145n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at FXR (unknown origin) transfected into african green monkey CV1 cells assessed as ligand-mediated transcription by luciferase repo...


Bioorg Med Chem Lett 25: 280-4 (2014)

More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50066835
PNG
(CHEMBL3401616)
Show SMILES CCN(CC)c1ccc(CCNC(=O)c2cc3cc(F)ccc3[nH]2)cc1
Show InChI InChI=1S/C21H24FN3O/c1-3-25(4-2)18-8-5-15(6-9-18)11-12-23-21(26)20-14-16-13-17(22)7-10-19(16)24-20/h5-10,13-14,24H,3-4,11-12H2,1-2H3,(H,23,26)
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n/an/a 318n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated fo...


Bioorg Med Chem 23: 2195-203 (2015)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (M1)


(Homo sapiens (Human))
BDBM50066854
PNG
(CHEMBL3401654)
Show SMILES [Br-].O=C(N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc12
Show InChI InChI=1/C30H32N2O3/c33-30(29-24-11-4-6-13-27(24)35-28-14-7-5-12-25(28)29)31-26-21-32(18-15-22(26)16-19-32)17-8-20-34-23-9-2-1-3-10-23/h1-7,9-14,22,26,29H,8,15-21H2/p+1/t22?,26-,32?/s2
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n/an/a 4.90n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method


Bioorg Med Chem Lett 25: 1736-41 (2015)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (M1)


(Homo sapiens (Human))
BDBM50066856
PNG
(CHEMBL3401652)
Show SMILES [Br-].O=C(N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(c1cccs1)c1cccs1
Show InChI InChI=1/C26H30N2O2S2/c29-26(25(23-9-4-17-31-23)24-10-5-18-32-24)27-22-19-28(14-11-20(22)12-15-28)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,25H,6,11-16,19H2/p+1/t20?,22-,28?/s2
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n/an/a 54n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method


Bioorg Med Chem Lett 25: 1736-41 (2015)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (M1)


(Homo sapiens (Human))
BDBM50066857
PNG
(CHEMBL3401651)
Show SMILES [Br-].OC(C(=O)N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1
Show InChI InChI=1/C26H30N2O3S2/c29-25(26(30,23-9-4-17-32-23)24-10-5-18-33-24)27-22-19-28(14-11-20(22)12-15-28)13-6-16-31-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,30H,6,11-16,19H2/p+1/t20?,22-,28?/s2
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n/an/a 4.40n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method


Bioorg Med Chem Lett 25: 1736-41 (2015)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (M1)


(Homo sapiens (Human))
BDBM50066858
PNG
(CHEMBL3401650)
Show SMILES [Br-].OC(C(=O)N[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1
Show InChI InChI=1/C25H28N2O3S2/c28-24(25(29,22-8-4-16-31-22)23-9-5-17-32-23)26-21-18-27(12-10-19(21)11-13-27)14-15-30-20-6-2-1-3-7-20/h1-9,16-17,19,21,29H,10-15,18H2/p+1/t19?,21-,27?/s2
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n/an/a 2.10n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method


Bioorg Med Chem Lett 25: 1736-41 (2015)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50066858
PNG
(CHEMBL3401650)
Show SMILES [Br-].OC(C(=O)N[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1
Show InChI InChI=1/C25H28N2O3S2/c28-24(25(29,22-8-4-16-31-22)23-9-5-17-32-23)26-21-18-27(12-10-19(21)11-13-27)14-15-30-20-6-2-1-3-7-20/h1-9,16-17,19,21,29H,10-15,18H2/p+1/t19?,21-,27?/s2
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n/an/a 0.900n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method


Bioorg Med Chem Lett 25: 1736-41 (2015)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50066857
PNG
(CHEMBL3401651)
Show SMILES [Br-].OC(C(=O)N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1
Show InChI InChI=1/C26H30N2O3S2/c29-25(26(30,23-9-4-17-32-23)24-10-5-18-33-24)27-22-19-28(14-11-20(22)12-15-28)13-6-16-31-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,30H,6,11-16,19H2/p+1/t20?,22-,28?/s2
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n/an/a 4.80n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method


Bioorg Med Chem Lett 25: 1736-41 (2015)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50066856
PNG
(CHEMBL3401652)
Show SMILES [Br-].O=C(N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(c1cccs1)c1cccs1
Show InChI InChI=1/C26H30N2O2S2/c29-26(25(23-9-4-17-31-23)24-10-5-18-32-24)27-22-19-28(14-11-20(22)12-15-28)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,25H,6,11-16,19H2/p+1/t20?,22-,28?/s2
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n/an/a 92n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method


Bioorg Med Chem Lett 25: 1736-41 (2015)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50066854
PNG
(CHEMBL3401654)
Show SMILES [Br-].O=C(N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc12
Show InChI InChI=1/C30H32N2O3/c33-30(29-24-11-4-6-13-27(24)35-28-14-7-5-12-25(28)29)31-26-21-32(18-15-22(26)16-19-32)17-8-20-34-23-9-2-1-3-10-23/h1-7,9-14,22,26,29H,8,15-21H2/p+1/t22?,26-,32?/s2
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n/an/a 30n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method


Bioorg Med Chem Lett 25: 1736-41 (2015)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM50066858
PNG
(CHEMBL3401650)
Show SMILES [Br-].OC(C(=O)N[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1
Show InChI InChI=1/C25H28N2O3S2/c28-24(25(29,22-8-4-16-31-22)23-9-5-17-32-23)26-21-18-27(12-10-19(21)11-13-27)14-15-30-20-6-2-1-3-7-20/h1-9,16-17,19,21,29H,10-15,18H2/p+1/t19?,21-,27?/s2
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n/an/a 0.700n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method


Bioorg Med Chem Lett 25: 1736-41 (2015)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM50066857
PNG
(CHEMBL3401651)
Show SMILES [Br-].OC(C(=O)N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1
Show InChI InChI=1/C26H30N2O3S2/c29-25(26(30,23-9-4-17-32-23)24-10-5-18-33-24)27-22-19-28(14-11-20(22)12-15-28)13-6-16-31-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,30H,6,11-16,19H2/p+1/t20?,22-,28?/s2
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n/an/a 2n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method


Bioorg Med Chem Lett 25: 1736-41 (2015)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM50066856
PNG
(CHEMBL3401652)
Show SMILES [Br-].O=C(N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(c1cccs1)c1cccs1
Show InChI InChI=1/C26H30N2O2S2/c29-26(25(23-9-4-17-31-23)24-10-5-18-32-24)27-22-19-28(14-11-20(22)12-15-28)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,25H,6,11-16,19H2/p+1/t20?,22-,28?/s2
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n/an/a 33n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method


Bioorg Med Chem Lett 25: 1736-41 (2015)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM50066854
PNG
(CHEMBL3401654)
Show SMILES [Br-].O=C(N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc12
Show InChI InChI=1/C30H32N2O3/c33-30(29-24-11-4-6-13-27(24)35-28-14-7-5-12-25(28)29)31-26-21-32(18-15-22(26)16-19-32)17-8-20-34-23-9-2-1-3-10-23/h1-7,9-14,22,26,29H,8,15-21H2/p+1/t22?,26-,32?/s2
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n/an/a 0.800n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method


Bioorg Med Chem Lett 25: 1736-41 (2015)

More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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n/an/a 280n/an/an/an/an/an/a



Universit£tsmedizin G£ttingen

Curated by ChEMBL


Assay Description
Inhibition of human OATP1B1-mediated [3H]estrone 3-sulfate at after 5 mins by Dixon plot method


Eur J Med Chem 92: 723-31 (2015)

More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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n/an/a 260n/an/an/an/an/an/a



Universit£tsmedizin G£ttingen

Curated by ChEMBL


Assay Description
Inhibition of human OATP1B3-mediated [3H]CCK-8 after 5 mins by Dixon plot method


Eur J Med Chem 92: 723-31 (2015)

More data for this
Ligand-Target Pair
MER intracellular domain/EGFR extracellular domain chimera


(Homo sapiens)
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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n/an/a 4.90E+3n/an/an/an/an/an/a



Beijing Institute of Pharmacology& Toxicology

Curated by ChEMBL


Assay Description
Inhibition of MERTK (unknown origin) using EFPIYDFLPAKKK-CONH2 as substrate and ATP after 180 mins by microfluidic capillary electrophoresis method


Bioorg Med Chem 24: 3083-3092 (2016)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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n/an/a 5.39E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of LDS-751 efflux in NIH-3T3-G185 cells


Biochem Biophys Res Commun 289: 580-5 (2001)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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n/an/a 5.40E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Daunorubicin efflux in NIH-3T3-G185 cells


Biochem Biophys Res Commun 289: 580-5 (2001)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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n/an/a 7.02E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Rhodamine 123 efflux in NIH-3T3-G185 cells


Biochem Biophys Res Commun 289: 580-5 (2001)

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


(Homo sapiens (Human))
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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n/an/a 2.68E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in bodipy intracellular accumulation (Bodipy: 0.2 uM) in SK-E2 cells (expressing BSEP)


Pharm Res 20: 537-44 (2003)

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


(Homo sapiens (Human))
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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n/an/a 2.89E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in dihydrofluorescein intracellular accumulation (dihydrofluorescein: 1 uM) in SK-E2 cells (expressing BSEP)


Pharm Res 20: 537-44 (2003)

More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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n/an/a 5.20E+3n/an/an/an/an/an/a



Lakehead University and Thunder Bay Regional Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant neurotoxin A light chain using SNAPtide as substrate after 1 hr by FRET assay


J Med Chem 56: 2791-803 (2013)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of MDR1 (unknown origin) transfected in human SKOV3 cells assessed as growth inhibition after 48 hrs by SRB assay


Bioorg Med Chem 21: 891-902 (2013)

More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus helicase


J Med Chem 48: 1-20 (2005)

More data for this
Ligand-Target Pair
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