Found 315 hits with Last Name = 'hogan' and Initial = 'k' 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 |
|---|
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50300196
(10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6....)Show SMILES Oc1ccc(cc1)C1c2c[nH]c3nccc(-c4ccccc4NC1=O)c23 Show InChI InChI=1S/C21H15N3O2/c25-13-7-5-12(6-8-13)18-16-11-23-20-19(16)15(9-10-22-20)14-3-1-2-4-17(14)24-21(18)26/h1-11,18,25H,(H,22,23)(H,24,26) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
| PDB
Article
PubMed
| 0.00100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant JAK2 |
J Med Chem 52: 7938-41 (2009)
Checked by Author
Article DOI: 10.1021/jm901383u
BindingDB Entry DOI: 10.7270/Q2GF0TK0 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50300196
(10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6....)Show SMILES Oc1ccc(cc1)C1c2c[nH]c3nccc(-c4ccccc4NC1=O)c23 Show InChI InChI=1S/C21H15N3O2/c25-13-7-5-12(6-8-13)18-16-11-23-20-19(16)15(9-10-22-20)14-3-1-2-4-17(14)24-21(18)26/h1-11,18,25H,(H,22,23)(H,24,26) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
| Article
PubMed
| 0.00500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant JAK3 |
J Med Chem 52: 7938-41 (2009)
Checked by Author
Article DOI: 10.1021/jm901383u
BindingDB Entry DOI: 10.7270/Q2GF0TK0 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK3
(Homo sapiens (Human)) | BDBM50300196
(10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6....)Show SMILES Oc1ccc(cc1)C1c2c[nH]c3nccc(-c4ccccc4NC1=O)c23 Show InChI InChI=1S/C21H15N3O2/c25-13-7-5-12(6-8-13)18-16-11-23-20-19(16)15(9-10-22-20)14-3-1-2-4-17(14)24-21(18)26/h1-11,18,25H,(H,22,23)(H,24,26) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
| Article
PubMed
| 0.00500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant JAK3 |
J Med Chem 52: 7938-41 (2009)
Checked by Author
Article DOI: 10.1021/jm901383u
BindingDB Entry DOI: 10.7270/Q2GF0TK0 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50305149
(2-fluoro-4-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}...)Show InChI InChI=1S/C20H14FN3O/c21-15-9-11(5-6-17(15)25)19-14-10-23-20-18(14)13(7-8-22-20)12-3-1-2-4-16(12)24-19/h1-10,19,24-25H,(H,22,23) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 by radiometric assay |
Bioorg Med Chem Lett 20: 153-6 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.021
BindingDB Entry DOI: 10.7270/Q2PN95RQ |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50121900
(Ac-Ser-Try-Ser-Nle-Glu-His-DPhe-Arg-Trp-Gly-Lys-Pr...)Show SMILES CCCC[C@H](NC(=O)C(CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(N)=O Show InChI InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61?,62+,65+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.560 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184L expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50121900
(Ac-Ser-Try-Ser-Nle-Glu-His-DPhe-Arg-Trp-Gly-Lys-Pr...)Show SMILES CCCC[C@H](NC(=O)C(CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(N)=O Show InChI InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61?,62+,65+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.570 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268F expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50305150
(3-fluoro-4-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}...)Show SMILES Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)c(F)c1 Show InChI InChI=1S/C20H14FN3O/c21-16-9-11(25)5-6-14(16)19-15-10-23-20-18(15)13(7-8-22-20)12-3-1-2-4-17(12)24-19/h1-10,19,24-25H,(H,22,23) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 by radiometric assay |
Bioorg Med Chem Lett 20: 153-6 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.021
BindingDB Entry DOI: 10.7270/Q2PN95RQ |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50121900
(Ac-Ser-Try-Ser-Nle-Glu-His-DPhe-Arg-Trp-Gly-Lys-Pr...)Show SMILES CCCC[C@H](NC(=O)C(CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(N)=O Show InChI InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61?,62+,65+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.630 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R I129A expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50121900
(Ac-Ser-Try-Ser-Nle-Glu-His-DPhe-Arg-Trp-Gly-Lys-Pr...)Show SMILES CCCC[C@H](NC(=O)C(CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(N)=O Show InChI InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61?,62+,65+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.630 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184A expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50121900
(Ac-Ser-Try-Ser-Nle-Glu-His-DPhe-Arg-Trp-Gly-Lys-Pr...)Show SMILES CCCC[C@H](NC(=O)C(CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(N)=O Show InChI InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61?,62+,65+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.630 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R I291A expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50181497
(CHEMBL267492 | c[Thr-Tyr-Thr-His-DNaf-Arg-Trp-Thr-...)Show SMILES CC[C@@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2CCCN2C1=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O |wU:66.71,26.28,8.102,95.104,2.2,52.56,78.96,89.98,wD:37.39,12.12,82.92,62.99,92.101,4.3,(23.3,-42.93,;23.33,-41.39,;22.01,-40.59,;20.66,-41.34,;22.04,-39.05,;23.39,-38.31,;24.71,-39.1,;24.68,-40.64,;26.05,-38.36,;27.37,-39.15,;28.72,-38.4,;28.75,-36.86,;30.04,-39.2,;30.01,-40.74,;31.33,-41.53,;30.59,-42.91,;31.65,-44.02,;33.03,-43.34,;34.46,-43.92,;35.67,-42.97,;35.46,-41.45,;34.04,-40.87,;32.82,-41.81,;31.39,-38.45,;32.71,-39.24,;32.68,-40.78,;34.05,-38.5,;35.37,-39.29,;36.72,-38.55,;38.04,-39.34,;39.39,-38.6,;40.71,-39.39,;42.05,-38.64,;40.68,-40.93,;34.08,-36.96,;35.43,-36.21,;36.75,-37.01,;35.46,-34.67,;36.8,-33.93,;38.12,-34.72,;38.09,-36.26,;39.4,-37.06,;40.75,-36.31,;40.77,-34.76,;42.1,-34.02,;42.12,-32.49,;40.8,-31.7,;39.48,-32.45,;39.46,-33.97,;34.14,-33.88,;34.16,-32.34,;35.51,-31.59,;32.84,-31.55,;32.87,-30.01,;34.22,-29.26,;35.61,-29.91,;36.68,-28.8,;35.94,-27.45,;34.4,-27.75,;31.5,-32.29,;30.18,-31.5,;30.21,-29.96,;28.83,-32.24,;27.51,-31.45,;26.16,-32.2,;26.14,-33.74,;24.84,-31.4,;24.87,-29.86,;26.22,-29.12,;27.54,-29.91,;28.88,-29.17,;28.91,-27.63,;30.26,-26.88,;27.58,-26.84,;26.24,-27.58,;23.5,-32.15,;22.18,-31.35,;22.2,-29.81,;20.83,-32.1,;20.8,-33.64,;19.27,-33.81,;18.34,-32.52,;18.66,-35.21,;17.16,-35.54,;17.02,-37.03,;18.44,-37.67,;19.46,-36.52,;20.72,-38.26,;19.37,-39.01,;19.73,-31,;18.24,-31.4,;20.13,-29.51,;28.8,-33.78,;27.46,-34.53,;30.12,-34.58,;26.08,-36.82,;24.76,-36.02,;27.43,-36.07,)| Show InChI InChI=1S/C68H88N16O14/c1-6-35(2)54-67(98)84-27-13-21-53(84)63(94)83-56(37(4)86)65(96)78-49(28-39-22-24-44(88)25-23-39)61(92)81-55(36(3)85)64(95)79-52(31-43-33-71-34-74-43)60(91)77-50(29-41-16-11-15-40-14-7-8-17-45(40)41)59(90)75-48(20-12-26-72-68(69)70)58(89)76-51(62(93)82-57(38(5)87)66(97)80-54)30-42-32-73-47-19-10-9-18-46(42)47/h7-11,14-19,22-25,32-38,48-57,73,85-88H,6,12-13,20-21,26-31H2,1-5H3,(H,71,74)(H,75,90)(H,76,89)(H,77,91)(H,78,96)(H,79,95)(H,80,97)(H,81,92)(H,82,93)(H,83,94)(H4,69,70,72)/t35-,36-,37-,38-,48+,49+,50-,51-,52+,53-,54-,55+,56+,57-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.710 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184A expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50305157
(3-chloro-4-{8,12,14,16-tetraazatetracyclo[8.6.1.0^...)Show SMILES Oc1ccc(c(Cl)c1)-c1nc2ccccc2c2ncnc3[nH]cc1c23 Show InChI InChI=1S/C19H11ClN4O/c20-14-7-10(25)5-6-11(14)17-13-8-21-19-16(13)18(22-9-23-19)12-3-1-2-4-15(12)24-17/h1-9,25H,(H,21,22,23) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 by radiometric assay |
Bioorg Med Chem Lett 20: 153-6 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.021
BindingDB Entry DOI: 10.7270/Q2PN95RQ |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50121900
(Ac-Ser-Try-Ser-Nle-Glu-His-DPhe-Arg-Trp-Gly-Lys-Pr...)Show SMILES CCCC[C@H](NC(=O)C(CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(N)=O Show InChI InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61?,62+,65+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.820 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from human wild type MC4R expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50181497
(CHEMBL267492 | c[Thr-Tyr-Thr-His-DNaf-Arg-Trp-Thr-...)Show SMILES CC[C@@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2CCCN2C1=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O |wU:66.71,26.28,8.102,95.104,2.2,52.56,78.96,89.98,wD:37.39,12.12,82.92,62.99,92.101,4.3,(23.3,-42.93,;23.33,-41.39,;22.01,-40.59,;20.66,-41.34,;22.04,-39.05,;23.39,-38.31,;24.71,-39.1,;24.68,-40.64,;26.05,-38.36,;27.37,-39.15,;28.72,-38.4,;28.75,-36.86,;30.04,-39.2,;30.01,-40.74,;31.33,-41.53,;30.59,-42.91,;31.65,-44.02,;33.03,-43.34,;34.46,-43.92,;35.67,-42.97,;35.46,-41.45,;34.04,-40.87,;32.82,-41.81,;31.39,-38.45,;32.71,-39.24,;32.68,-40.78,;34.05,-38.5,;35.37,-39.29,;36.72,-38.55,;38.04,-39.34,;39.39,-38.6,;40.71,-39.39,;42.05,-38.64,;40.68,-40.93,;34.08,-36.96,;35.43,-36.21,;36.75,-37.01,;35.46,-34.67,;36.8,-33.93,;38.12,-34.72,;38.09,-36.26,;39.4,-37.06,;40.75,-36.31,;40.77,-34.76,;42.1,-34.02,;42.12,-32.49,;40.8,-31.7,;39.48,-32.45,;39.46,-33.97,;34.14,-33.88,;34.16,-32.34,;35.51,-31.59,;32.84,-31.55,;32.87,-30.01,;34.22,-29.26,;35.61,-29.91,;36.68,-28.8,;35.94,-27.45,;34.4,-27.75,;31.5,-32.29,;30.18,-31.5,;30.21,-29.96,;28.83,-32.24,;27.51,-31.45,;26.16,-32.2,;26.14,-33.74,;24.84,-31.4,;24.87,-29.86,;26.22,-29.12,;27.54,-29.91,;28.88,-29.17,;28.91,-27.63,;30.26,-26.88,;27.58,-26.84,;26.24,-27.58,;23.5,-32.15,;22.18,-31.35,;22.2,-29.81,;20.83,-32.1,;20.8,-33.64,;19.27,-33.81,;18.34,-32.52,;18.66,-35.21,;17.16,-35.54,;17.02,-37.03,;18.44,-37.67,;19.46,-36.52,;20.72,-38.26,;19.37,-39.01,;19.73,-31,;18.24,-31.4,;20.13,-29.51,;28.8,-33.78,;27.46,-34.53,;30.12,-34.58,;26.08,-36.82,;24.76,-36.02,;27.43,-36.07,)| Show InChI InChI=1S/C68H88N16O14/c1-6-35(2)54-67(98)84-27-13-21-53(84)63(94)83-56(37(4)86)65(96)78-49(28-39-22-24-44(88)25-23-39)61(92)81-55(36(3)85)64(95)79-52(31-43-33-71-34-74-43)60(91)77-50(29-41-16-11-15-40-14-7-8-17-45(40)41)59(90)75-48(20-12-26-72-68(69)70)58(89)76-51(62(93)82-57(38(5)87)66(97)80-54)30-42-32-73-47-19-10-9-18-46(42)47/h7-11,14-19,22-25,32-38,48-57,73,85-88H,6,12-13,20-21,26-31H2,1-5H3,(H,71,74)(H,75,90)(H,76,89)(H,77,91)(H,78,96)(H,79,95)(H,80,97)(H,81,92)(H,82,93)(H,83,94)(H4,69,70,72)/t35-,36-,37-,38-,48+,49+,50-,51-,52+,53-,54-,55+,56+,57-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.920 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268F expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50121900
(Ac-Ser-Try-Ser-Nle-Glu-His-DPhe-Arg-Trp-Gly-Lys-Pr...)Show SMILES CCCC[C@H](NC(=O)C(CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(N)=O Show InChI InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61?,62+,65+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.970 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287F expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50305156
(2-fluoro-4-{8,12,14,16-tetraazatetracyclo[8.6.1.0^...)Show InChI InChI=1S/C19H13FN4O/c20-13-7-10(5-6-15(13)25)17-12-8-21-19-16(12)18(22-9-23-19)11-3-1-2-4-14(11)24-17/h1-9,17,24-25H,(H,21,22,23) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 by radiometric assay |
Bioorg Med Chem Lett 20: 153-6 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.021
BindingDB Entry DOI: 10.7270/Q2PN95RQ |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50305155
(3-fluoro-4-{8,12,14,16-tetraazatetracyclo[8.6.1.0^...)Show SMILES Oc1ccc(C2Nc3ccccc3-c3ncnc4[nH]cc2c34)c(F)c1 Show InChI InChI=1S/C19H13FN4O/c20-14-7-10(25)5-6-11(14)17-13-8-21-19-16(13)18(22-9-23-19)12-3-1-2-4-15(12)24-17/h1-9,17,24-25H,(H,21,22,23) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 by radiometric assay |
Bioorg Med Chem Lett 20: 153-6 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.021
BindingDB Entry DOI: 10.7270/Q2PN95RQ |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50121900
(Ac-Ser-Try-Ser-Nle-Glu-His-DPhe-Arg-Trp-Gly-Lys-Pr...)Show SMILES CCCC[C@H](NC(=O)C(CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(N)=O Show InChI InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61?,62+,65+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R I125A expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50121900
(Ac-Ser-Try-Ser-Nle-Glu-His-DPhe-Arg-Trp-Gly-Lys-Pr...)Show SMILES CCCC[C@H](NC(=O)C(CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(N)=O Show InChI InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61?,62+,65+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268A expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50181497
(CHEMBL267492 | c[Thr-Tyr-Thr-His-DNaf-Arg-Trp-Thr-...)Show SMILES CC[C@@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2CCCN2C1=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O |wU:66.71,26.28,8.102,95.104,2.2,52.56,78.96,89.98,wD:37.39,12.12,82.92,62.99,92.101,4.3,(23.3,-42.93,;23.33,-41.39,;22.01,-40.59,;20.66,-41.34,;22.04,-39.05,;23.39,-38.31,;24.71,-39.1,;24.68,-40.64,;26.05,-38.36,;27.37,-39.15,;28.72,-38.4,;28.75,-36.86,;30.04,-39.2,;30.01,-40.74,;31.33,-41.53,;30.59,-42.91,;31.65,-44.02,;33.03,-43.34,;34.46,-43.92,;35.67,-42.97,;35.46,-41.45,;34.04,-40.87,;32.82,-41.81,;31.39,-38.45,;32.71,-39.24,;32.68,-40.78,;34.05,-38.5,;35.37,-39.29,;36.72,-38.55,;38.04,-39.34,;39.39,-38.6,;40.71,-39.39,;42.05,-38.64,;40.68,-40.93,;34.08,-36.96,;35.43,-36.21,;36.75,-37.01,;35.46,-34.67,;36.8,-33.93,;38.12,-34.72,;38.09,-36.26,;39.4,-37.06,;40.75,-36.31,;40.77,-34.76,;42.1,-34.02,;42.12,-32.49,;40.8,-31.7,;39.48,-32.45,;39.46,-33.97,;34.14,-33.88,;34.16,-32.34,;35.51,-31.59,;32.84,-31.55,;32.87,-30.01,;34.22,-29.26,;35.61,-29.91,;36.68,-28.8,;35.94,-27.45,;34.4,-27.75,;31.5,-32.29,;30.18,-31.5,;30.21,-29.96,;28.83,-32.24,;27.51,-31.45,;26.16,-32.2,;26.14,-33.74,;24.84,-31.4,;24.87,-29.86,;26.22,-29.12,;27.54,-29.91,;28.88,-29.17,;28.91,-27.63,;30.26,-26.88,;27.58,-26.84,;26.24,-27.58,;23.5,-32.15,;22.18,-31.35,;22.2,-29.81,;20.83,-32.1,;20.8,-33.64,;19.27,-33.81,;18.34,-32.52,;18.66,-35.21,;17.16,-35.54,;17.02,-37.03,;18.44,-37.67,;19.46,-36.52,;20.72,-38.26,;19.37,-39.01,;19.73,-31,;18.24,-31.4,;20.13,-29.51,;28.8,-33.78,;27.46,-34.53,;30.12,-34.58,;26.08,-36.82,;24.76,-36.02,;27.43,-36.07,)| Show InChI InChI=1S/C68H88N16O14/c1-6-35(2)54-67(98)84-27-13-21-53(84)63(94)83-56(37(4)86)65(96)78-49(28-39-22-24-44(88)25-23-39)61(92)81-55(36(3)85)64(95)79-52(31-43-33-71-34-74-43)60(91)77-50(29-41-16-11-15-40-14-7-8-17-45(40)41)59(90)75-48(20-12-26-72-68(69)70)58(89)76-51(62(93)82-57(38(5)87)66(97)80-54)30-42-32-73-47-19-10-9-18-46(42)47/h7-11,14-19,22-25,32-38,48-57,73,85-88H,6,12-13,20-21,26-31H2,1-5H3,(H,71,74)(H,75,90)(H,76,89)(H,77,91)(H,78,96)(H,79,95)(H,80,97)(H,81,92)(H,82,93)(H,83,94)(H4,69,70,72)/t35-,36-,37-,38-,48+,49+,50-,51-,52+,53-,54-,55+,56+,57-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R I125A expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50181497
(CHEMBL267492 | c[Thr-Tyr-Thr-His-DNaf-Arg-Trp-Thr-...)Show SMILES CC[C@@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2CCCN2C1=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O |wU:66.71,26.28,8.102,95.104,2.2,52.56,78.96,89.98,wD:37.39,12.12,82.92,62.99,92.101,4.3,(23.3,-42.93,;23.33,-41.39,;22.01,-40.59,;20.66,-41.34,;22.04,-39.05,;23.39,-38.31,;24.71,-39.1,;24.68,-40.64,;26.05,-38.36,;27.37,-39.15,;28.72,-38.4,;28.75,-36.86,;30.04,-39.2,;30.01,-40.74,;31.33,-41.53,;30.59,-42.91,;31.65,-44.02,;33.03,-43.34,;34.46,-43.92,;35.67,-42.97,;35.46,-41.45,;34.04,-40.87,;32.82,-41.81,;31.39,-38.45,;32.71,-39.24,;32.68,-40.78,;34.05,-38.5,;35.37,-39.29,;36.72,-38.55,;38.04,-39.34,;39.39,-38.6,;40.71,-39.39,;42.05,-38.64,;40.68,-40.93,;34.08,-36.96,;35.43,-36.21,;36.75,-37.01,;35.46,-34.67,;36.8,-33.93,;38.12,-34.72,;38.09,-36.26,;39.4,-37.06,;40.75,-36.31,;40.77,-34.76,;42.1,-34.02,;42.12,-32.49,;40.8,-31.7,;39.48,-32.45,;39.46,-33.97,;34.14,-33.88,;34.16,-32.34,;35.51,-31.59,;32.84,-31.55,;32.87,-30.01,;34.22,-29.26,;35.61,-29.91,;36.68,-28.8,;35.94,-27.45,;34.4,-27.75,;31.5,-32.29,;30.18,-31.5,;30.21,-29.96,;28.83,-32.24,;27.51,-31.45,;26.16,-32.2,;26.14,-33.74,;24.84,-31.4,;24.87,-29.86,;26.22,-29.12,;27.54,-29.91,;28.88,-29.17,;28.91,-27.63,;30.26,-26.88,;27.58,-26.84,;26.24,-27.58,;23.5,-32.15,;22.18,-31.35,;22.2,-29.81,;20.83,-32.1,;20.8,-33.64,;19.27,-33.81,;18.34,-32.52,;18.66,-35.21,;17.16,-35.54,;17.02,-37.03,;18.44,-37.67,;19.46,-36.52,;20.72,-38.26,;19.37,-39.01,;19.73,-31,;18.24,-31.4,;20.13,-29.51,;28.8,-33.78,;27.46,-34.53,;30.12,-34.58,;26.08,-36.82,;24.76,-36.02,;27.43,-36.07,)| Show InChI InChI=1S/C68H88N16O14/c1-6-35(2)54-67(98)84-27-13-21-53(84)63(94)83-56(37(4)86)65(96)78-49(28-39-22-24-44(88)25-23-39)61(92)81-55(36(3)85)64(95)79-52(31-43-33-71-34-74-43)60(91)77-50(29-41-16-11-15-40-14-7-8-17-45(40)41)59(90)75-48(20-12-26-72-68(69)70)58(89)76-51(62(93)82-57(38(5)87)66(97)80-54)30-42-32-73-47-19-10-9-18-46(42)47/h7-11,14-19,22-25,32-38,48-57,73,85-88H,6,12-13,20-21,26-31H2,1-5H3,(H,71,74)(H,75,90)(H,76,89)(H,77,91)(H,78,96)(H,79,95)(H,80,97)(H,81,92)(H,82,93)(H,83,94)(H4,69,70,72)/t35-,36-,37-,38-,48+,49+,50-,51-,52+,53-,54-,55+,56+,57-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from human wild type MC4R expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50305148
(4-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}.0^{13,17...)Show InChI InChI=1S/C20H15N3O/c24-13-7-5-12(6-8-13)19-16-11-22-20-18(16)15(9-10-21-20)14-3-1-2-4-17(14)23-19/h1-11,19,23-24H,(H,21,22) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 by radiometric assay |
Bioorg Med Chem Lett 20: 153-6 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.021
BindingDB Entry DOI: 10.7270/Q2PN95RQ |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50181497
(CHEMBL267492 | c[Thr-Tyr-Thr-His-DNaf-Arg-Trp-Thr-...)Show SMILES CC[C@@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2CCCN2C1=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O |wU:66.71,26.28,8.102,95.104,2.2,52.56,78.96,89.98,wD:37.39,12.12,82.92,62.99,92.101,4.3,(23.3,-42.93,;23.33,-41.39,;22.01,-40.59,;20.66,-41.34,;22.04,-39.05,;23.39,-38.31,;24.71,-39.1,;24.68,-40.64,;26.05,-38.36,;27.37,-39.15,;28.72,-38.4,;28.75,-36.86,;30.04,-39.2,;30.01,-40.74,;31.33,-41.53,;30.59,-42.91,;31.65,-44.02,;33.03,-43.34,;34.46,-43.92,;35.67,-42.97,;35.46,-41.45,;34.04,-40.87,;32.82,-41.81,;31.39,-38.45,;32.71,-39.24,;32.68,-40.78,;34.05,-38.5,;35.37,-39.29,;36.72,-38.55,;38.04,-39.34,;39.39,-38.6,;40.71,-39.39,;42.05,-38.64,;40.68,-40.93,;34.08,-36.96,;35.43,-36.21,;36.75,-37.01,;35.46,-34.67,;36.8,-33.93,;38.12,-34.72,;38.09,-36.26,;39.4,-37.06,;40.75,-36.31,;40.77,-34.76,;42.1,-34.02,;42.12,-32.49,;40.8,-31.7,;39.48,-32.45,;39.46,-33.97,;34.14,-33.88,;34.16,-32.34,;35.51,-31.59,;32.84,-31.55,;32.87,-30.01,;34.22,-29.26,;35.61,-29.91,;36.68,-28.8,;35.94,-27.45,;34.4,-27.75,;31.5,-32.29,;30.18,-31.5,;30.21,-29.96,;28.83,-32.24,;27.51,-31.45,;26.16,-32.2,;26.14,-33.74,;24.84,-31.4,;24.87,-29.86,;26.22,-29.12,;27.54,-29.91,;28.88,-29.17,;28.91,-27.63,;30.26,-26.88,;27.58,-26.84,;26.24,-27.58,;23.5,-32.15,;22.18,-31.35,;22.2,-29.81,;20.83,-32.1,;20.8,-33.64,;19.27,-33.81,;18.34,-32.52,;18.66,-35.21,;17.16,-35.54,;17.02,-37.03,;18.44,-37.67,;19.46,-36.52,;20.72,-38.26,;19.37,-39.01,;19.73,-31,;18.24,-31.4,;20.13,-29.51,;28.8,-33.78,;27.46,-34.53,;30.12,-34.58,;26.08,-36.82,;24.76,-36.02,;27.43,-36.07,)| Show InChI InChI=1S/C68H88N16O14/c1-6-35(2)54-67(98)84-27-13-21-53(84)63(94)83-56(37(4)86)65(96)78-49(28-39-22-24-44(88)25-23-39)61(92)81-55(36(3)85)64(95)79-52(31-43-33-71-34-74-43)60(91)77-50(29-41-16-11-15-40-14-7-8-17-45(40)41)59(90)75-48(20-12-26-72-68(69)70)58(89)76-51(62(93)82-57(38(5)87)66(97)80-54)30-42-32-73-47-19-10-9-18-46(42)47/h7-11,14-19,22-25,32-38,48-57,73,85-88H,6,12-13,20-21,26-31H2,1-5H3,(H,71,74)(H,75,90)(H,76,89)(H,77,91)(H,78,96)(H,79,95)(H,80,97)(H,81,92)(H,82,93)(H,83,94)(H4,69,70,72)/t35-,36-,37-,38-,48+,49+,50-,51-,52+,53-,54-,55+,56+,57-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287F expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50305153
(2-bromo-4-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}....)Show InChI InChI=1S/C20H14BrN3O/c21-15-9-11(5-6-17(15)25)19-14-10-23-20-18(14)13(7-8-22-20)12-3-1-2-4-16(12)24-19/h1-10,19,24-25H,(H,22,23) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 by radiometric assay |
Bioorg Med Chem Lett 20: 153-6 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.021
BindingDB Entry DOI: 10.7270/Q2PN95RQ |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50181497
(CHEMBL267492 | c[Thr-Tyr-Thr-His-DNaf-Arg-Trp-Thr-...)Show SMILES CC[C@@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2CCCN2C1=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O |wU:66.71,26.28,8.102,95.104,2.2,52.56,78.96,89.98,wD:37.39,12.12,82.92,62.99,92.101,4.3,(23.3,-42.93,;23.33,-41.39,;22.01,-40.59,;20.66,-41.34,;22.04,-39.05,;23.39,-38.31,;24.71,-39.1,;24.68,-40.64,;26.05,-38.36,;27.37,-39.15,;28.72,-38.4,;28.75,-36.86,;30.04,-39.2,;30.01,-40.74,;31.33,-41.53,;30.59,-42.91,;31.65,-44.02,;33.03,-43.34,;34.46,-43.92,;35.67,-42.97,;35.46,-41.45,;34.04,-40.87,;32.82,-41.81,;31.39,-38.45,;32.71,-39.24,;32.68,-40.78,;34.05,-38.5,;35.37,-39.29,;36.72,-38.55,;38.04,-39.34,;39.39,-38.6,;40.71,-39.39,;42.05,-38.64,;40.68,-40.93,;34.08,-36.96,;35.43,-36.21,;36.75,-37.01,;35.46,-34.67,;36.8,-33.93,;38.12,-34.72,;38.09,-36.26,;39.4,-37.06,;40.75,-36.31,;40.77,-34.76,;42.1,-34.02,;42.12,-32.49,;40.8,-31.7,;39.48,-32.45,;39.46,-33.97,;34.14,-33.88,;34.16,-32.34,;35.51,-31.59,;32.84,-31.55,;32.87,-30.01,;34.22,-29.26,;35.61,-29.91,;36.68,-28.8,;35.94,-27.45,;34.4,-27.75,;31.5,-32.29,;30.18,-31.5,;30.21,-29.96,;28.83,-32.24,;27.51,-31.45,;26.16,-32.2,;26.14,-33.74,;24.84,-31.4,;24.87,-29.86,;26.22,-29.12,;27.54,-29.91,;28.88,-29.17,;28.91,-27.63,;30.26,-26.88,;27.58,-26.84,;26.24,-27.58,;23.5,-32.15,;22.18,-31.35,;22.2,-29.81,;20.83,-32.1,;20.8,-33.64,;19.27,-33.81,;18.34,-32.52,;18.66,-35.21,;17.16,-35.54,;17.02,-37.03,;18.44,-37.67,;19.46,-36.52,;20.72,-38.26,;19.37,-39.01,;19.73,-31,;18.24,-31.4,;20.13,-29.51,;28.8,-33.78,;27.46,-34.53,;30.12,-34.58,;26.08,-36.82,;24.76,-36.02,;27.43,-36.07,)| Show InChI InChI=1S/C68H88N16O14/c1-6-35(2)54-67(98)84-27-13-21-53(84)63(94)83-56(37(4)86)65(96)78-49(28-39-22-24-44(88)25-23-39)61(92)81-55(36(3)85)64(95)79-52(31-43-33-71-34-74-43)60(91)77-50(29-41-16-11-15-40-14-7-8-17-45(40)41)59(90)75-48(20-12-26-72-68(69)70)58(89)76-51(62(93)82-57(38(5)87)66(97)80-54)30-42-32-73-47-19-10-9-18-46(42)47/h7-11,14-19,22-25,32-38,48-57,73,85-88H,6,12-13,20-21,26-31H2,1-5H3,(H,71,74)(H,75,90)(H,76,89)(H,77,91)(H,78,96)(H,79,95)(H,80,97)(H,81,92)(H,82,93)(H,83,94)(H4,69,70,72)/t35-,36-,37-,38-,48+,49+,50-,51-,52+,53-,54-,55+,56+,57-/m1/s1 | PDB
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Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184L expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50305154
((4-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}.0^{13,1...)Show InChI InChI=1S/C21H17N3O/c25-12-13-5-7-14(8-6-13)20-17-11-23-21-19(17)16(9-10-22-21)15-3-1-2-4-18(15)24-20/h1-11,20,24-25H,12H2,(H,22,23) | PDB
Reactome pathway
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Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 by radiometric assay |
Bioorg Med Chem Lett 20: 153-6 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.021
BindingDB Entry DOI: 10.7270/Q2PN95RQ |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50151511
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCC(Cn3cncn3)(CC2)C2CCCCC2)cc1 Show InChI InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29?,30-/m1/s1 | PDB
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Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184A expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50181497
(CHEMBL267492 | c[Thr-Tyr-Thr-His-DNaf-Arg-Trp-Thr-...)Show SMILES CC[C@@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2CCCN2C1=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O |wU:66.71,26.28,8.102,95.104,2.2,52.56,78.96,89.98,wD:37.39,12.12,82.92,62.99,92.101,4.3,(23.3,-42.93,;23.33,-41.39,;22.01,-40.59,;20.66,-41.34,;22.04,-39.05,;23.39,-38.31,;24.71,-39.1,;24.68,-40.64,;26.05,-38.36,;27.37,-39.15,;28.72,-38.4,;28.75,-36.86,;30.04,-39.2,;30.01,-40.74,;31.33,-41.53,;30.59,-42.91,;31.65,-44.02,;33.03,-43.34,;34.46,-43.92,;35.67,-42.97,;35.46,-41.45,;34.04,-40.87,;32.82,-41.81,;31.39,-38.45,;32.71,-39.24,;32.68,-40.78,;34.05,-38.5,;35.37,-39.29,;36.72,-38.55,;38.04,-39.34,;39.39,-38.6,;40.71,-39.39,;42.05,-38.64,;40.68,-40.93,;34.08,-36.96,;35.43,-36.21,;36.75,-37.01,;35.46,-34.67,;36.8,-33.93,;38.12,-34.72,;38.09,-36.26,;39.4,-37.06,;40.75,-36.31,;40.77,-34.76,;42.1,-34.02,;42.12,-32.49,;40.8,-31.7,;39.48,-32.45,;39.46,-33.97,;34.14,-33.88,;34.16,-32.34,;35.51,-31.59,;32.84,-31.55,;32.87,-30.01,;34.22,-29.26,;35.61,-29.91,;36.68,-28.8,;35.94,-27.45,;34.4,-27.75,;31.5,-32.29,;30.18,-31.5,;30.21,-29.96,;28.83,-32.24,;27.51,-31.45,;26.16,-32.2,;26.14,-33.74,;24.84,-31.4,;24.87,-29.86,;26.22,-29.12,;27.54,-29.91,;28.88,-29.17,;28.91,-27.63,;30.26,-26.88,;27.58,-26.84,;26.24,-27.58,;23.5,-32.15,;22.18,-31.35,;22.2,-29.81,;20.83,-32.1,;20.8,-33.64,;19.27,-33.81,;18.34,-32.52,;18.66,-35.21,;17.16,-35.54,;17.02,-37.03,;18.44,-37.67,;19.46,-36.52,;20.72,-38.26,;19.37,-39.01,;19.73,-31,;18.24,-31.4,;20.13,-29.51,;28.8,-33.78,;27.46,-34.53,;30.12,-34.58,;26.08,-36.82,;24.76,-36.02,;27.43,-36.07,)| Show InChI InChI=1S/C68H88N16O14/c1-6-35(2)54-67(98)84-27-13-21-53(84)63(94)83-56(37(4)86)65(96)78-49(28-39-22-24-44(88)25-23-39)61(92)81-55(36(3)85)64(95)79-52(31-43-33-71-34-74-43)60(91)77-50(29-41-16-11-15-40-14-7-8-17-45(40)41)59(90)75-48(20-12-26-72-68(69)70)58(89)76-51(62(93)82-57(38(5)87)66(97)80-54)30-42-32-73-47-19-10-9-18-46(42)47/h7-11,14-19,22-25,32-38,48-57,73,85-88H,6,12-13,20-21,26-31H2,1-5H3,(H,71,74)(H,75,90)(H,76,89)(H,77,91)(H,78,96)(H,79,95)(H,80,97)(H,81,92)(H,82,93)(H,83,94)(H4,69,70,72)/t35-,36-,37-,38-,48+,49+,50-,51-,52+,53-,54-,55+,56+,57-/m1/s1 | PDB
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| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R I291A expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50305152
(3-chloro-4-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}...)Show SMILES Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)c(Cl)c1 Show InChI InChI=1S/C20H14ClN3O/c21-16-9-11(25)5-6-14(16)19-15-10-23-20-18(15)13(7-8-22-20)12-3-1-2-4-17(12)24-19/h1-10,19,24-25H,(H,22,23) | PDB
Reactome pathway
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 by radiometric assay |
Bioorg Med Chem Lett 20: 153-6 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.021
BindingDB Entry DOI: 10.7270/Q2PN95RQ |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50151511
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCC(Cn3cncn3)(CC2)C2CCCCC2)cc1 Show InChI InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29?,30-/m1/s1 | PDB
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Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268F expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50151511
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCC(Cn3cncn3)(CC2)C2CCCCC2)cc1 Show InChI InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29?,30-/m1/s1 | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R I291A expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50151511
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCC(Cn3cncn3)(CC2)C2CCCCC2)cc1 Show InChI InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29?,30-/m1/s1 | PDB
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| 6.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from human wild type MC4R expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50378535
(CHEMBL1204012)Show SMILES CCN(CC)C(=O)C1CCCN(C1)c1cc(ncn1)-c1c(N)nn2cccnc12 Show InChI InChI=1S/C20H26N8O/c1-3-26(4-2)20(29)14-7-5-9-27(12-14)16-11-15(23-13-24-16)17-18(21)25-28-10-6-8-22-19(17)28/h6,8,10-11,13-14H,3-5,7,9,12H2,1-2H3,(H2,21,25) | PDB
Reactome pathway
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| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 by radiometric assay |
Bioorg Med Chem Lett 19: 6529-33 (2009)
Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50151511
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCC(Cn3cncn3)(CC2)C2CCCCC2)cc1 Show InChI InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29?,30-/m1/s1 | PDB
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Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287F expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50029747
((4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(2S...)Show SMILES CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O Show InChI InChI=1S/C77H109N21O19S/c1-42(2)64(65(79)106)97-75(116)61-20-13-30-98(61)76(117)54(18-10-11-28-78)88-62(103)38-85-66(107)57(34-46-36-84-50-17-9-8-16-49(46)50)94-67(108)51(19-12-29-83-77(80)81)89-70(111)55(32-44-14-6-5-7-15-44)92-72(113)58(35-47-37-82-41-86-47)95-68(109)52(25-26-63(104)105)90-69(110)53(27-31-118-4)91-74(115)60(40-100)96-71(112)56(33-45-21-23-48(102)24-22-45)93-73(114)59(39-99)87-43(3)101/h5-9,14-17,21-24,36-37,41-42,51-61,64,84,99-100,102H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H2,79,106)(H,82,86)(H,85,107)(H,87,101)(H,88,103)(H,89,111)(H,90,110)(H,91,115)(H,92,113)(H,93,114)(H,94,108)(H,95,109)(H,96,112)(H,97,116)(H,104,105)(H4,80,81,83)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-/m0/s1 | PDB
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| 8.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287F expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50121900
(Ac-Ser-Try-Ser-Nle-Glu-His-DPhe-Arg-Trp-Gly-Lys-Pr...)Show SMILES CCCC[C@H](NC(=O)C(CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(N)=O Show InChI InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61?,62+,65+/m0/s1 | PDB
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| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287A expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50029747
((4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(2S...)Show SMILES CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O Show InChI InChI=1S/C77H109N21O19S/c1-42(2)64(65(79)106)97-75(116)61-20-13-30-98(61)76(117)54(18-10-11-28-78)88-62(103)38-85-66(107)57(34-46-36-84-50-17-9-8-16-49(46)50)94-67(108)51(19-12-29-83-77(80)81)89-70(111)55(32-44-14-6-5-7-15-44)92-72(113)58(35-47-37-82-41-86-47)95-68(109)52(25-26-63(104)105)90-69(110)53(27-31-118-4)91-74(115)60(40-100)96-71(112)56(33-45-21-23-48(102)24-22-45)93-73(114)59(39-99)87-43(3)101/h5-9,14-17,21-24,36-37,41-42,51-61,64,84,99-100,102H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H2,79,106)(H,82,86)(H,85,107)(H,87,101)(H,88,103)(H,89,111)(H,90,110)(H,91,115)(H,92,113)(H,93,114)(H,94,108)(H,95,109)(H,96,112)(H,97,116)(H,104,105)(H4,80,81,83)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-/m0/s1 | PDB
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| 9.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184A expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50305151
((4-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}.0^{13,1...)Show SMILES OB(O)c1ccc(cc1)C1Nc2ccccc2-c2ccnc3[nH]cc1c23 Show InChI InChI=1S/C20H16BN3O2/c25-21(26)13-7-5-12(6-8-13)19-16-11-23-20-18(16)15(9-10-22-20)14-3-1-2-4-17(14)24-19/h1-11,19,24-26H,(H,22,23) | PDB
Reactome pathway
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| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 by radiometric assay |
Bioorg Med Chem Lett 20: 153-6 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.021
BindingDB Entry DOI: 10.7270/Q2PN95RQ |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50181497
(CHEMBL267492 | c[Thr-Tyr-Thr-His-DNaf-Arg-Trp-Thr-...)Show SMILES CC[C@@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2CCCN2C1=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O |wU:66.71,26.28,8.102,95.104,2.2,52.56,78.96,89.98,wD:37.39,12.12,82.92,62.99,92.101,4.3,(23.3,-42.93,;23.33,-41.39,;22.01,-40.59,;20.66,-41.34,;22.04,-39.05,;23.39,-38.31,;24.71,-39.1,;24.68,-40.64,;26.05,-38.36,;27.37,-39.15,;28.72,-38.4,;28.75,-36.86,;30.04,-39.2,;30.01,-40.74,;31.33,-41.53,;30.59,-42.91,;31.65,-44.02,;33.03,-43.34,;34.46,-43.92,;35.67,-42.97,;35.46,-41.45,;34.04,-40.87,;32.82,-41.81,;31.39,-38.45,;32.71,-39.24,;32.68,-40.78,;34.05,-38.5,;35.37,-39.29,;36.72,-38.55,;38.04,-39.34,;39.39,-38.6,;40.71,-39.39,;42.05,-38.64,;40.68,-40.93,;34.08,-36.96,;35.43,-36.21,;36.75,-37.01,;35.46,-34.67,;36.8,-33.93,;38.12,-34.72,;38.09,-36.26,;39.4,-37.06,;40.75,-36.31,;40.77,-34.76,;42.1,-34.02,;42.12,-32.49,;40.8,-31.7,;39.48,-32.45,;39.46,-33.97,;34.14,-33.88,;34.16,-32.34,;35.51,-31.59,;32.84,-31.55,;32.87,-30.01,;34.22,-29.26,;35.61,-29.91,;36.68,-28.8,;35.94,-27.45,;34.4,-27.75,;31.5,-32.29,;30.18,-31.5,;30.21,-29.96,;28.83,-32.24,;27.51,-31.45,;26.16,-32.2,;26.14,-33.74,;24.84,-31.4,;24.87,-29.86,;26.22,-29.12,;27.54,-29.91,;28.88,-29.17,;28.91,-27.63,;30.26,-26.88,;27.58,-26.84,;26.24,-27.58,;23.5,-32.15,;22.18,-31.35,;22.2,-29.81,;20.83,-32.1,;20.8,-33.64,;19.27,-33.81,;18.34,-32.52,;18.66,-35.21,;17.16,-35.54,;17.02,-37.03,;18.44,-37.67,;19.46,-36.52,;20.72,-38.26,;19.37,-39.01,;19.73,-31,;18.24,-31.4,;20.13,-29.51,;28.8,-33.78,;27.46,-34.53,;30.12,-34.58,;26.08,-36.82,;24.76,-36.02,;27.43,-36.07,)| Show InChI InChI=1S/C68H88N16O14/c1-6-35(2)54-67(98)84-27-13-21-53(84)63(94)83-56(37(4)86)65(96)78-49(28-39-22-24-44(88)25-23-39)61(92)81-55(36(3)85)64(95)79-52(31-43-33-71-34-74-43)60(91)77-50(29-41-16-11-15-40-14-7-8-17-45(40)41)59(90)75-48(20-12-26-72-68(69)70)58(89)76-51(62(93)82-57(38(5)87)66(97)80-54)30-42-32-73-47-19-10-9-18-46(42)47/h7-11,14-19,22-25,32-38,48-57,73,85-88H,6,12-13,20-21,26-31H2,1-5H3,(H,71,74)(H,75,90)(H,76,89)(H,77,91)(H,78,96)(H,79,95)(H,80,97)(H,81,92)(H,82,93)(H,83,94)(H4,69,70,72)/t35-,36-,37-,38-,48+,49+,50-,51-,52+,53-,54-,55+,56+,57-/m1/s1 | PDB
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| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R I129A expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
ALK tyrosine kinase receptor
(Homo sapiens (Human)) | BDBM50300196
(10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6....)Show SMILES Oc1ccc(cc1)C1c2c[nH]c3nccc(-c4ccccc4NC1=O)c23 Show InChI InChI=1S/C21H15N3O2/c25-13-7-5-12(6-8-13)18-16-11-23-20-19(16)15(9-10-22-20)14-3-1-2-4-17(14)24-21(18)26/h1-11,18,25H,(H,22,23)(H,24,26) | PDB
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| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of ALK |
J Med Chem 52: 7938-41 (2009)
Checked by Author
Article DOI: 10.1021/jm901383u
BindingDB Entry DOI: 10.7270/Q2GF0TK0 |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50181497
(CHEMBL267492 | c[Thr-Tyr-Thr-His-DNaf-Arg-Trp-Thr-...)Show SMILES CC[C@@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2CCCN2C1=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O |wU:66.71,26.28,8.102,95.104,2.2,52.56,78.96,89.98,wD:37.39,12.12,82.92,62.99,92.101,4.3,(23.3,-42.93,;23.33,-41.39,;22.01,-40.59,;20.66,-41.34,;22.04,-39.05,;23.39,-38.31,;24.71,-39.1,;24.68,-40.64,;26.05,-38.36,;27.37,-39.15,;28.72,-38.4,;28.75,-36.86,;30.04,-39.2,;30.01,-40.74,;31.33,-41.53,;30.59,-42.91,;31.65,-44.02,;33.03,-43.34,;34.46,-43.92,;35.67,-42.97,;35.46,-41.45,;34.04,-40.87,;32.82,-41.81,;31.39,-38.45,;32.71,-39.24,;32.68,-40.78,;34.05,-38.5,;35.37,-39.29,;36.72,-38.55,;38.04,-39.34,;39.39,-38.6,;40.71,-39.39,;42.05,-38.64,;40.68,-40.93,;34.08,-36.96,;35.43,-36.21,;36.75,-37.01,;35.46,-34.67,;36.8,-33.93,;38.12,-34.72,;38.09,-36.26,;39.4,-37.06,;40.75,-36.31,;40.77,-34.76,;42.1,-34.02,;42.12,-32.49,;40.8,-31.7,;39.48,-32.45,;39.46,-33.97,;34.14,-33.88,;34.16,-32.34,;35.51,-31.59,;32.84,-31.55,;32.87,-30.01,;34.22,-29.26,;35.61,-29.91,;36.68,-28.8,;35.94,-27.45,;34.4,-27.75,;31.5,-32.29,;30.18,-31.5,;30.21,-29.96,;28.83,-32.24,;27.51,-31.45,;26.16,-32.2,;26.14,-33.74,;24.84,-31.4,;24.87,-29.86,;26.22,-29.12,;27.54,-29.91,;28.88,-29.17,;28.91,-27.63,;30.26,-26.88,;27.58,-26.84,;26.24,-27.58,;23.5,-32.15,;22.18,-31.35,;22.2,-29.81,;20.83,-32.1,;20.8,-33.64,;19.27,-33.81,;18.34,-32.52,;18.66,-35.21,;17.16,-35.54,;17.02,-37.03,;18.44,-37.67,;19.46,-36.52,;20.72,-38.26,;19.37,-39.01,;19.73,-31,;18.24,-31.4,;20.13,-29.51,;28.8,-33.78,;27.46,-34.53,;30.12,-34.58,;26.08,-36.82,;24.76,-36.02,;27.43,-36.07,)| Show InChI InChI=1S/C68H88N16O14/c1-6-35(2)54-67(98)84-27-13-21-53(84)63(94)83-56(37(4)86)65(96)78-49(28-39-22-24-44(88)25-23-39)61(92)81-55(36(3)85)64(95)79-52(31-43-33-71-34-74-43)60(91)77-50(29-41-16-11-15-40-14-7-8-17-45(40)41)59(90)75-48(20-12-26-72-68(69)70)58(89)76-51(62(93)82-57(38(5)87)66(97)80-54)30-42-32-73-47-19-10-9-18-46(42)47/h7-11,14-19,22-25,32-38,48-57,73,85-88H,6,12-13,20-21,26-31H2,1-5H3,(H,71,74)(H,75,90)(H,76,89)(H,77,91)(H,78,96)(H,79,95)(H,80,97)(H,81,92)(H,82,93)(H,83,94)(H4,69,70,72)/t35-,36-,37-,38-,48+,49+,50-,51-,52+,53-,54-,55+,56+,57-/m1/s1 | PDB
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| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287A expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50151511
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCC(Cn3cncn3)(CC2)C2CCCCC2)cc1 Show InChI InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29?,30-/m1/s1 | PDB
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| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R I125A expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50029747
((4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(2S...)Show SMILES CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O Show InChI InChI=1S/C77H109N21O19S/c1-42(2)64(65(79)106)97-75(116)61-20-13-30-98(61)76(117)54(18-10-11-28-78)88-62(103)38-85-66(107)57(34-46-36-84-50-17-9-8-16-49(46)50)94-67(108)51(19-12-29-83-77(80)81)89-70(111)55(32-44-14-6-5-7-15-44)92-72(113)58(35-47-37-82-41-86-47)95-68(109)52(25-26-63(104)105)90-69(110)53(27-31-118-4)91-74(115)60(40-100)96-71(112)56(33-45-21-23-48(102)24-22-45)93-73(114)59(39-99)87-43(3)101/h5-9,14-17,21-24,36-37,41-42,51-61,64,84,99-100,102H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H2,79,106)(H,82,86)(H,85,107)(H,87,101)(H,88,103)(H,89,111)(H,90,110)(H,91,115)(H,92,113)(H,93,114)(H,94,108)(H,95,109)(H,96,112)(H,97,116)(H,104,105)(H4,80,81,83)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-/m0/s1 | PDB
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Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from human wild type MC4R expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50029747
((4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(2S...)Show SMILES CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O Show InChI InChI=1S/C77H109N21O19S/c1-42(2)64(65(79)106)97-75(116)61-20-13-30-98(61)76(117)54(18-10-11-28-78)88-62(103)38-85-66(107)57(34-46-36-84-50-17-9-8-16-49(46)50)94-67(108)51(19-12-29-83-77(80)81)89-70(111)55(32-44-14-6-5-7-15-44)92-72(113)58(35-47-37-82-41-86-47)95-68(109)52(25-26-63(104)105)90-69(110)53(27-31-118-4)91-74(115)60(40-100)96-71(112)56(33-45-21-23-48(102)24-22-45)93-73(114)59(39-99)87-43(3)101/h5-9,14-17,21-24,36-37,41-42,51-61,64,84,99-100,102H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H2,79,106)(H,82,86)(H,85,107)(H,87,101)(H,88,103)(H,89,111)(H,90,110)(H,91,115)(H,92,113)(H,93,114)(H,94,108)(H,95,109)(H,96,112)(H,97,116)(H,104,105)(H4,80,81,83)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-/m0/s1 | PDB
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Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268F expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50181499
(CHEMBL438596 | c[Ser-Tyr-Thr-His-Dphe-Arg-Trp-Thr-...)Show SMILES CC[C@@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O)[C@@H](C)O)[C@@H](C)O |wU:62.66,26.28,80.89,8.96,90.98,74.79,2.2,48.51,wD:37.39,12.12,58.93,87.95,4.3,(-.04,-39.96,;-.01,-38.42,;-1.33,-37.63,;-2.68,-38.38,;-1.3,-36.09,;.04,-35.34,;1.36,-36.14,;1.34,-37.68,;2.71,-35.39,;4.03,-36.19,;5.38,-35.44,;5.41,-33.9,;6.7,-36.23,;6.67,-37.77,;7.99,-38.57,;7.25,-39.94,;8.31,-41.05,;9.69,-40.37,;11.12,-40.95,;12.33,-40.01,;12.12,-38.48,;10.7,-37.9,;9.48,-38.85,;8.05,-35.49,;9.36,-36.28,;9.34,-37.82,;10.71,-35.54,;12.03,-36.33,;13.38,-35.58,;14.7,-36.38,;16.05,-35.63,;17.37,-36.43,;18.71,-35.68,;17.34,-37.97,;10.74,-34,;12.09,-33.25,;13.41,-34.04,;12.11,-31.71,;13.46,-30.96,;14.78,-31.76,;14.74,-33.3,;16.06,-34.09,;17.41,-33.35,;17.44,-31.8,;16.12,-31.01,;10.8,-30.92,;10.82,-29.38,;12.17,-28.63,;9.5,-28.58,;9.53,-27.04,;10.88,-26.3,;12.27,-26.95,;13.34,-25.83,;12.6,-24.49,;11.06,-24.78,;8.16,-29.33,;6.84,-28.53,;6.86,-27,;5.49,-29.28,;4.17,-28.49,;2.82,-29.23,;2.79,-30.77,;1.5,-28.44,;1.53,-26.9,;2.88,-26.15,;4.19,-26.95,;5.54,-26.21,;5.57,-24.67,;6.92,-23.92,;4.24,-23.87,;2.9,-24.62,;.16,-29.18,;-1.16,-28.39,;-1.14,-26.85,;-2.51,-29.14,;-3.83,-28.34,;-3.8,-26.8,;-2.54,-30.68,;-4.07,-30.84,;-5,-29.56,;-4.68,-32.25,;-6.18,-32.58,;-6.32,-34.06,;-4.9,-34.71,;-3.89,-33.56,;-2.62,-35.3,;-3.97,-36.04,;5.46,-30.82,;4.11,-31.57,;6.78,-31.61,;2.74,-33.85,;1.42,-33.06,;4.09,-33.11,)| Show InChI InChI=1S/C63H84N16O14/c1-5-33(2)50-62(93)79-24-12-18-49(79)59(90)75-48(31-80)58(89)72-45(26-37-19-21-40(83)22-20-37)56(87)77-51(34(3)81)60(91)74-47(28-39-30-66-32-69-39)55(86)71-44(25-36-13-7-6-8-14-36)54(85)70-43(17-11-23-67-63(64)65)53(84)73-46(57(88)78-52(35(4)82)61(92)76-50)27-38-29-68-42-16-10-9-15-41(38)42/h6-10,13-16,19-22,29-30,32-35,43-52,68,80-83H,5,11-12,17-18,23-28,31H2,1-4H3,(H,66,69)(H,70,85)(H,71,86)(H,72,89)(H,73,84)(H,74,91)(H,75,90)(H,76,92)(H,77,87)(H,78,88)(H4,64,65,67)/t33-,34-,35-,43+,44-,45+,46-,47+,48+,49+,50-,51+,52-/m1/s1 | PDB
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Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184A expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50305193
(CHEMBL589387 | Methyl 9-(3-fluoro-4-hydroxyphenyl)...)Show SMILES COC(=O)C1(Nc2ccccc2-c2ccnc3[nH]cc1c23)c1ccc(O)c(F)c1 Show InChI InChI=1S/C22H16FN3O3/c1-29-21(28)22(12-6-7-18(27)16(23)10-12)15-11-25-20-19(15)14(8-9-24-20)13-4-2-3-5-17(13)26-22/h2-11,26-27H,1H3,(H,24,25) | PDB
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| 29 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 by radiometric assay |
Bioorg Med Chem Lett 20: 153-6 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.021
BindingDB Entry DOI: 10.7270/Q2PN95RQ |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50029747
((4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(2S...)Show SMILES CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O Show InChI InChI=1S/C77H109N21O19S/c1-42(2)64(65(79)106)97-75(116)61-20-13-30-98(61)76(117)54(18-10-11-28-78)88-62(103)38-85-66(107)57(34-46-36-84-50-17-9-8-16-49(46)50)94-67(108)51(19-12-29-83-77(80)81)89-70(111)55(32-44-14-6-5-7-15-44)92-72(113)58(35-47-37-82-41-86-47)95-68(109)52(25-26-63(104)105)90-69(110)53(27-31-118-4)91-74(115)60(40-100)96-71(112)56(33-45-21-23-48(102)24-22-45)93-73(114)59(39-99)87-43(3)101/h5-9,14-17,21-24,36-37,41-42,51-61,64,84,99-100,102H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H2,79,106)(H,82,86)(H,85,107)(H,87,101)(H,88,103)(H,89,111)(H,90,110)(H,91,115)(H,92,113)(H,93,114)(H,94,108)(H,95,109)(H,96,112)(H,97,116)(H,104,105)(H4,80,81,83)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-/m0/s1 | PDB
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| 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R I291A expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50305196
(10-(2-fluoro-4-hydroxyphenyl)-9,13,15-triazatetrac...)Show SMILES Oc1ccc(C2NC(=O)c3ccccc3-c3ccnc4[nH]cc2c34)c(F)c1 Show InChI InChI=1S/C21H14FN3O2/c22-17-9-11(26)5-6-15(17)19-16-10-24-20-18(16)13(7-8-23-20)12-3-1-2-4-14(12)21(27)25-19/h1-10,19,26H,(H,23,24)(H,25,27) | PDB
Reactome pathway
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| 34 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 by radiometric assay |
Bioorg Med Chem Lett 20: 153-6 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.021
BindingDB Entry DOI: 10.7270/Q2PN95RQ |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50151511
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCC(Cn3cncn3)(CC2)C2CCCCC2)cc1 Show InChI InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29?,30-/m1/s1 | PDB
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Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184L expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50181497
(CHEMBL267492 | c[Thr-Tyr-Thr-His-DNaf-Arg-Trp-Thr-...)Show SMILES CC[C@@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2CCCN2C1=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O |wU:66.71,26.28,8.102,95.104,2.2,52.56,78.96,89.98,wD:37.39,12.12,82.92,62.99,92.101,4.3,(23.3,-42.93,;23.33,-41.39,;22.01,-40.59,;20.66,-41.34,;22.04,-39.05,;23.39,-38.31,;24.71,-39.1,;24.68,-40.64,;26.05,-38.36,;27.37,-39.15,;28.72,-38.4,;28.75,-36.86,;30.04,-39.2,;30.01,-40.74,;31.33,-41.53,;30.59,-42.91,;31.65,-44.02,;33.03,-43.34,;34.46,-43.92,;35.67,-42.97,;35.46,-41.45,;34.04,-40.87,;32.82,-41.81,;31.39,-38.45,;32.71,-39.24,;32.68,-40.78,;34.05,-38.5,;35.37,-39.29,;36.72,-38.55,;38.04,-39.34,;39.39,-38.6,;40.71,-39.39,;42.05,-38.64,;40.68,-40.93,;34.08,-36.96,;35.43,-36.21,;36.75,-37.01,;35.46,-34.67,;36.8,-33.93,;38.12,-34.72,;38.09,-36.26,;39.4,-37.06,;40.75,-36.31,;40.77,-34.76,;42.1,-34.02,;42.12,-32.49,;40.8,-31.7,;39.48,-32.45,;39.46,-33.97,;34.14,-33.88,;34.16,-32.34,;35.51,-31.59,;32.84,-31.55,;32.87,-30.01,;34.22,-29.26,;35.61,-29.91,;36.68,-28.8,;35.94,-27.45,;34.4,-27.75,;31.5,-32.29,;30.18,-31.5,;30.21,-29.96,;28.83,-32.24,;27.51,-31.45,;26.16,-32.2,;26.14,-33.74,;24.84,-31.4,;24.87,-29.86,;26.22,-29.12,;27.54,-29.91,;28.88,-29.17,;28.91,-27.63,;30.26,-26.88,;27.58,-26.84,;26.24,-27.58,;23.5,-32.15,;22.18,-31.35,;22.2,-29.81,;20.83,-32.1,;20.8,-33.64,;19.27,-33.81,;18.34,-32.52,;18.66,-35.21,;17.16,-35.54,;17.02,-37.03,;18.44,-37.67,;19.46,-36.52,;20.72,-38.26,;19.37,-39.01,;19.73,-31,;18.24,-31.4,;20.13,-29.51,;28.8,-33.78,;27.46,-34.53,;30.12,-34.58,;26.08,-36.82,;24.76,-36.02,;27.43,-36.07,)| Show InChI InChI=1S/C68H88N16O14/c1-6-35(2)54-67(98)84-27-13-21-53(84)63(94)83-56(37(4)86)65(96)78-49(28-39-22-24-44(88)25-23-39)61(92)81-55(36(3)85)64(95)79-52(31-43-33-71-34-74-43)60(91)77-50(29-41-16-11-15-40-14-7-8-17-45(40)41)59(90)75-48(20-12-26-72-68(69)70)58(89)76-51(62(93)82-57(38(5)87)66(97)80-54)30-42-32-73-47-19-10-9-18-46(42)47/h7-11,14-19,22-25,32-38,48-57,73,85-88H,6,12-13,20-21,26-31H2,1-5H3,(H,71,74)(H,75,90)(H,76,89)(H,77,91)(H,78,96)(H,79,95)(H,80,97)(H,81,92)(H,82,93)(H,83,94)(H4,69,70,72)/t35-,36-,37-,38-,48+,49+,50-,51-,52+,53-,54-,55+,56+,57-/m1/s1 | PDB
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Millennium Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268A expressed in HEK293 cells |
J Med Chem 49: 911-22 (2006)
Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX |
More data for this
Ligand-Target Pair | |
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