Found 19 hits with Last Name = 'simorte' and Initial = 'jg' Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Dual specificity mitogen-activated protein kinase kinase 1/2
(Homo sapiens (Human)) | BDBM50484545
(CHEMBL1933935)Show SMILES CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)NOC[C@H](O)CO)c2C1 |r| Show InChI InChI=1S/C20H23FIN3O5S/c1-20(2)6-12-15(17(28)25-30-8-11(27)7-26)19(31-16(12)18(29)23-9-20)24-14-4-3-10(22)5-13(14)21/h3-5,11,24,26-27H,6-9H2,1-2H3,(H,23,29)(H,25,28)/t11-/m1/s1 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
UCB Pharma
Curated by ChEMBL
| Assay Description
Inhibition of human MEK using fluorescein-labelled Erk-tide as substrate after 20 mins by IMAP assay |
Bioorg Med Chem Lett 22: 472-5 (2012)
Article DOI: 10.1016/j.bmcl.2011.10.105
BindingDB Entry DOI: 10.7270/Q28G8PJD |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1/2
(Homo sapiens (Human)) | BDBM50484549
(CHEMBL1933934)Show SMILES CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)NOCCO)c2C1 Show InChI InChI=1S/C19H21FIN3O4S/c1-19(2)8-11-14(16(26)24-28-6-5-25)18(29-15(11)17(27)22-9-19)23-13-4-3-10(21)7-12(13)20/h3-4,7,23,25H,5-6,8-9H2,1-2H3,(H,22,27)(H,24,26) | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
UCB Pharma
Curated by ChEMBL
| Assay Description
Inhibition of human MEK using fluorescein-labelled Erk-tide as substrate after 20 mins by IMAP assay |
Bioorg Med Chem Lett 22: 472-5 (2012)
Article DOI: 10.1016/j.bmcl.2011.10.105
BindingDB Entry DOI: 10.7270/Q28G8PJD |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1/2
(Homo sapiens (Human)) | BDBM50484550
(CHEMBL1933937)Show SMILES CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N[C@@H]3CCNC3)c2C1 |r| Show InChI InChI=1S/C21H24FIN4O2S/c1-21(2)8-13-16(18(28)26-12-5-6-24-9-12)20(30-17(13)19(29)25-10-21)27-15-4-3-11(23)7-14(15)22/h3-4,7,12,24,27H,5-6,8-10H2,1-2H3,(H,25,29)(H,26,28)/t12-/m1/s1 | PDB
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| PC cid
PC sid
UniChem
| Article
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
UCB Pharma
Curated by ChEMBL
| Assay Description
Inhibition of human MEK using fluorescein-labelled Erk-tide as substrate after 20 mins by IMAP assay |
Bioorg Med Chem Lett 22: 472-5 (2012)
Article DOI: 10.1016/j.bmcl.2011.10.105
BindingDB Entry DOI: 10.7270/Q28G8PJD |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1/2
(Homo sapiens (Human)) | BDBM50484543
(CHEMBL1933932)Show SMILES CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(N)=O)c2C1 Show InChI InChI=1S/C17H17FIN3O2S/c1-17(2)6-9-12(14(20)23)16(25-13(9)15(24)21-7-17)22-11-4-3-8(19)5-10(11)18/h3-5,22H,6-7H2,1-2H3,(H2,20,23)(H,21,24) | PDB
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| PC cid
PC sid
UniChem
| Article
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| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
UCB Pharma
Curated by ChEMBL
| Assay Description
Inhibition of human MEK using fluorescein-labelled Erk-tide as substrate after 20 mins by IMAP assay |
Bioorg Med Chem Lett 22: 472-5 (2012)
Article DOI: 10.1016/j.bmcl.2011.10.105
BindingDB Entry DOI: 10.7270/Q28G8PJD |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1/2
(Homo sapiens (Human)) | BDBM50484551
(CHEMBL1933928)Show SMILES CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3Cl)c(C(=O)NOC[C@H](O)CO)c2C1 |r| Show InChI InChI=1S/C20H23ClIN3O5S/c1-20(2)6-12-15(17(28)25-30-8-11(27)7-26)19(31-16(12)18(29)23-9-20)24-14-4-3-10(22)5-13(14)21/h3-5,11,24,26-27H,6-9H2,1-2H3,(H,23,29)(H,25,28)/t11-/m1/s1 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
UCB Pharma
Curated by ChEMBL
| Assay Description
Inhibition of human MEK using fluorescein-labelled Erk-tide as substrate after 20 mins by IMAP assay |
Bioorg Med Chem Lett 22: 472-5 (2012)
Article DOI: 10.1016/j.bmcl.2011.10.105
BindingDB Entry DOI: 10.7270/Q28G8PJD |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1/2
(Homo sapiens (Human)) | BDBM50484555
(CHEMBL1933923)Show SMILES CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3Cl)c(C(N)=O)c2C1 Show InChI InChI=1S/C17H17ClIN3O2S/c1-17(2)6-9-12(14(20)23)16(25-13(9)15(24)21-7-17)22-11-4-3-8(19)5-10(11)18/h3-5,22H,6-7H2,1-2H3,(H2,20,23)(H,21,24) | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
UCB Pharma
Curated by ChEMBL
| Assay Description
Inhibition of human MEK using fluorescein-labelled Erk-tide as substrate after 20 mins by IMAP assay |
Bioorg Med Chem Lett 22: 472-5 (2012)
Article DOI: 10.1016/j.bmcl.2011.10.105
BindingDB Entry DOI: 10.7270/Q28G8PJD |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1/2
(Homo sapiens (Human)) | BDBM50484552
(CHEMBL1933931)Show SMILES CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(O)=O)c2C1 Show InChI InChI=1S/C17H16FIN2O3S/c1-17(2)6-9-12(16(23)24)15(25-13(9)14(22)20-7-17)21-11-4-3-8(19)5-10(11)18/h3-5,21H,6-7H2,1-2H3,(H,20,22)(H,23,24) | PDB
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
UCB Pharma
Curated by ChEMBL
| Assay Description
Inhibition of human MEK using fluorescein-labelled Erk-tide as substrate after 20 mins by IMAP assay |
Bioorg Med Chem Lett 22: 472-5 (2012)
Article DOI: 10.1016/j.bmcl.2011.10.105
BindingDB Entry DOI: 10.7270/Q28G8PJD |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1/2
(Homo sapiens (Human)) | BDBM50484547
(CHEMBL1933938)Show SMILES CC(C)(N)CNC(=O)c1c(Nc2ccc(I)cc2F)sc2c1CC(C)(C)CNC2=O Show InChI InChI=1S/C21H26FIN4O2S/c1-20(2)8-12-15(17(28)26-10-21(3,4)24)19(30-16(12)18(29)25-9-20)27-14-6-5-11(23)7-13(14)22/h5-7,27H,8-10,24H2,1-4H3,(H,25,29)(H,26,28) | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
UCB Pharma
Curated by ChEMBL
| Assay Description
Inhibition of human MEK using fluorescein-labelled Erk-tide as substrate after 20 mins by IMAP assay |
Bioorg Med Chem Lett 22: 472-5 (2012)
Article DOI: 10.1016/j.bmcl.2011.10.105
BindingDB Entry DOI: 10.7270/Q28G8PJD |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1/2
(Homo sapiens (Human)) | BDBM50484542
(CHEMBL1933929)Show SMILES CC(C)(N)CNC(=O)c1c(Nc2ccc(I)cc2Cl)sc2c1CC(C)(C)CNC2=O Show InChI InChI=1S/C21H26ClIN4O2S/c1-20(2)8-12-15(17(28)26-10-21(3,4)24)19(30-16(12)18(29)25-9-20)27-14-6-5-11(23)7-13(14)22/h5-7,27H,8-10,24H2,1-4H3,(H,25,29)(H,26,28) | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
UCB Pharma
Curated by ChEMBL
| Assay Description
Inhibition of human MEK using fluorescein-labelled Erk-tide as substrate after 20 mins by IMAP assay |
Bioorg Med Chem Lett 22: 472-5 (2012)
Article DOI: 10.1016/j.bmcl.2011.10.105
BindingDB Entry DOI: 10.7270/Q28G8PJD |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1/2
(Homo sapiens (Human)) | BDBM50484553
(CHEMBL1933936)Show SMILES CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N[C@@H]3CCCNC3)c2C1 |r| Show InChI InChI=1S/C22H26FIN4O2S/c1-22(2)9-14-17(19(29)27-13-4-3-7-25-10-13)21(31-18(14)20(30)26-11-22)28-16-6-5-12(24)8-15(16)23/h5-6,8,13,25,28H,3-4,7,9-11H2,1-2H3,(H,26,30)(H,27,29)/t13-/m1/s1 | PDB
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| PDB
Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
UCB Pharma
Curated by ChEMBL
| Assay Description
Inhibition of human MEK using fluorescein-labelled Erk-tide as substrate after 20 mins by IMAP assay |
Bioorg Med Chem Lett 22: 472-5 (2012)
Article DOI: 10.1016/j.bmcl.2011.10.105
BindingDB Entry DOI: 10.7270/Q28G8PJD |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Dual specificity mitogen-activated protein kinase kinase 1/2
(Homo sapiens (Human)) | BDBM50484540
(CHEMBL1933926)Show SMILES CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3Cl)c(C(=O)NC[C@@H](O)CO)c2C1 |r| Show InChI InChI=1S/C20H23ClIN3O4S/c1-20(2)6-12-15(17(28)23-7-11(27)8-26)19(30-16(12)18(29)24-9-20)25-14-4-3-10(22)5-13(14)21/h3-5,11,25-27H,6-9H2,1-2H3,(H,23,28)(H,24,29)/t11-/m1/s1 | PDB
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| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
UCB Pharma
Curated by ChEMBL
| Assay Description
Inhibition of human MEK using fluorescein-labelled Erk-tide as substrate after 20 mins by IMAP assay |
Bioorg Med Chem Lett 22: 472-5 (2012)
Article DOI: 10.1016/j.bmcl.2011.10.105
BindingDB Entry DOI: 10.7270/Q28G8PJD |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1/2
(Homo sapiens (Human)) | BDBM50484546
(CHEMBL1933076)Show SMILES CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)NC[C@H]3CCCN3)c2C1 |r| Show InChI InChI=1S/C22H26FIN4O2S/c1-22(2)9-14-17(19(29)26-10-13-4-3-7-25-13)21(31-18(14)20(30)27-11-22)28-16-6-5-12(24)8-15(16)23/h5-6,8,13,25,28H,3-4,7,9-11H2,1-2H3,(H,26,29)(H,27,30)/t13-/m1/s1 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 42 | n/a | n/a | n/a | n/a | n/a | n/a |
UCB Pharma
Curated by ChEMBL
| Assay Description
Inhibition of human MEK using fluorescein-labelled Erk-tide as substrate after 20 mins by IMAP assay |
Bioorg Med Chem Lett 22: 472-5 (2012)
Article DOI: 10.1016/j.bmcl.2011.10.105
BindingDB Entry DOI: 10.7270/Q28G8PJD |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1/2
(Homo sapiens (Human)) | BDBM50484541
(CHEMBL1933927)Show SMILES CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3Cl)c(C(=O)NCC[C@@H](O)CO)c2C1 |r| Show InChI InChI=1S/C21H25ClIN3O4S/c1-21(2)8-13-16(18(29)24-6-5-12(28)9-27)20(31-17(13)19(30)25-10-21)26-15-4-3-11(23)7-14(15)22/h3-4,7,12,26-28H,5-6,8-10H2,1-2H3,(H,24,29)(H,25,30)/t12-/m1/s1 | PDB
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
UCB Pharma
Curated by ChEMBL
| Assay Description
Inhibition of human MEK using fluorescein-labelled Erk-tide as substrate after 20 mins by IMAP assay |
Bioorg Med Chem Lett 22: 472-5 (2012)
Article DOI: 10.1016/j.bmcl.2011.10.105
BindingDB Entry DOI: 10.7270/Q28G8PJD |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1/2
(Homo sapiens (Human)) | BDBM50484548
(CHEMBL1933924)Show SMILES CNC(=O)c1c(Nc2ccc(I)cc2Cl)sc2c1CC(C)(C)CNC2=O Show InChI InChI=1S/C18H19ClIN3O2S/c1-18(2)7-10-13(15(24)21-3)17(26-14(10)16(25)22-8-18)23-12-5-4-9(20)6-11(12)19/h4-6,23H,7-8H2,1-3H3,(H,21,24)(H,22,25) | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 226 | n/a | n/a | n/a | n/a | n/a | n/a |
UCB Pharma
Curated by ChEMBL
| Assay Description
Inhibition of human MEK using fluorescein-labelled Erk-tide as substrate after 20 mins by IMAP assay |
Bioorg Med Chem Lett 22: 472-5 (2012)
Article DOI: 10.1016/j.bmcl.2011.10.105
BindingDB Entry DOI: 10.7270/Q28G8PJD |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1/2
(Homo sapiens (Human)) | BDBM50484554
(CHEMBL1933930)Show SMILES CCOC(=O)c1c2CC(C)(C)CNC(=O)c2sc1Nc1ccc(I)cc1F Show InChI InChI=1S/C19H20FIN2O3S/c1-4-26-18(25)14-11-8-19(2,3)9-22-16(24)15(11)27-17(14)23-13-6-5-10(21)7-12(13)20/h5-7,23H,4,8-9H2,1-3H3,(H,22,24) | PDB
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GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 305 | n/a | n/a | n/a | n/a | n/a | n/a |
UCB Pharma
Curated by ChEMBL
| Assay Description
Inhibition of human MEK using fluorescein-labelled Erk-tide as substrate after 20 mins by IMAP assay |
Bioorg Med Chem Lett 22: 472-5 (2012)
Article DOI: 10.1016/j.bmcl.2011.10.105
BindingDB Entry DOI: 10.7270/Q28G8PJD |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1/2
(Homo sapiens (Human)) | BDBM50484544
(CHEMBL1933933)Show SMILES CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)NCCCO)c2C1 Show InChI InChI=1S/C20H23FIN3O3S/c1-20(2)9-12-15(17(27)23-6-3-7-26)19(29-16(12)18(28)24-10-20)25-14-5-4-11(22)8-13(14)21/h4-5,8,25-26H,3,6-7,9-10H2,1-2H3,(H,23,27)(H,24,28) | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 309 | n/a | n/a | n/a | n/a | n/a | n/a |
UCB Pharma
Curated by ChEMBL
| Assay Description
Inhibition of human MEK using fluorescein-labelled Erk-tide as substrate after 20 mins by IMAP assay |
Bioorg Med Chem Lett 22: 472-5 (2012)
Article DOI: 10.1016/j.bmcl.2011.10.105
BindingDB Entry DOI: 10.7270/Q28G8PJD |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1/2
(Homo sapiens (Human)) | BDBM50484539
(CHEMBL1933925)Show SMILES CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3Cl)c(C(=O)N3CCNCC3)c2C1 Show InChI InChI=1S/C21H24ClIN4O2S/c1-21(2)10-13-16(20(29)27-7-5-24-6-8-27)19(30-17(13)18(28)25-11-21)26-15-4-3-12(23)9-14(15)22/h3-4,9,24,26H,5-8,10-11H2,1-2H3,(H,25,28) | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 456 | n/a | n/a | n/a | n/a | n/a | n/a |
UCB Pharma
Curated by ChEMBL
| Assay Description
Inhibition of human MEK using fluorescein-labelled Erk-tide as substrate after 20 mins by IMAP assay |
Bioorg Med Chem Lett 22: 472-5 (2012)
Article DOI: 10.1016/j.bmcl.2011.10.105
BindingDB Entry DOI: 10.7270/Q28G8PJD |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1/2
(Homo sapiens (Human)) | BDBM50484537
(CHEMBL1933921)Show InChI InChI=1S/C15H15FIN3OS/c1-15(2)6-11-12(13(21)18-7-15)22-14(20-11)19-10-4-3-8(17)5-9(10)16/h3-5H,6-7H2,1-2H3,(H,18,21)(H,19,20) | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 946 | n/a | n/a | n/a | n/a | n/a | n/a |
UCB Pharma
Curated by ChEMBL
| Assay Description
Inhibition of human MEK using fluorescein-labelled Erk-tide as substrate after 20 mins by IMAP assay |
Bioorg Med Chem Lett 22: 472-5 (2012)
Article DOI: 10.1016/j.bmcl.2011.10.105
BindingDB Entry DOI: 10.7270/Q28G8PJD |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1/2
(Homo sapiens (Human)) | BDBM50484538
(CHEMBL1933922)Show SMILES CCOC(=O)c1c2CC(C)(C)CNC(=O)c2sc1Nc1ccc(I)cc1Cl Show InChI InChI=1S/C19H20ClIN2O3S/c1-4-26-18(25)14-11-8-19(2,3)9-22-16(24)15(11)27-17(14)23-13-6-5-10(21)7-12(13)20/h5-7,23H,4,8-9H2,1-3H3,(H,22,24) | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.62E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
UCB Pharma
Curated by ChEMBL
| Assay Description
Inhibition of human MEK using fluorescein-labelled Erk-tide as substrate after 20 mins by IMAP assay |
Bioorg Med Chem Lett 22: 472-5 (2012)
Article DOI: 10.1016/j.bmcl.2011.10.105
BindingDB Entry DOI: 10.7270/Q28G8PJD |
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Ligand-Target Pair | |
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