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BDBM50373512 CHEMBL272538

SMILES: CC(C)[C@H](NC(=O)CCN(C)C)c1cc(C)ccc1N1CCN(CC1)C(=O)[C@@H]1CN(C[C@H]1c1ccc(Cl)cc1)C1CCOCC1

InChI Key: InChIKey=XJIWJTAALOWWFJ-UKAHRKLESA-N

Data: 4 KI  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50373512   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50373512
PNG
(CHEMBL272538)
Show SMILES CC(C)[C@H](NC(=O)CCN(C)C)c1cc(C)ccc1N1CCN(CC1)C(=O)[C@@H]1CN(C[C@H]1c1ccc(Cl)cc1)C1CCOCC1
Show InChI InChI=1S/C36H52ClN5O3/c1-25(2)35(38-34(43)12-15-39(4)5)30-22-26(3)6-11-33(30)40-16-18-41(19-17-40)36(44)32-24-42(29-13-20-45-21-14-29)23-31(32)27-7-9-28(37)10-8-27/h6-11,22,25,29,31-32,35H,12-21,23-24H2,1-5H3,(H,38,43)/t31-,32+,35-/m0/s1
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
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1.40n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 129-36 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.115
BindingDB Entry DOI: 10.7270/Q2MK6DR5
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50373512
PNG
(CHEMBL272538)
Show SMILES CC(C)[C@H](NC(=O)CCN(C)C)c1cc(C)ccc1N1CCN(CC1)C(=O)[C@@H]1CN(C[C@H]1c1ccc(Cl)cc1)C1CCOCC1
Show InChI InChI=1S/C36H52ClN5O3/c1-25(2)35(38-34(43)12-15-39(4)5)30-22-26(3)6-11-33(30)40-16-18-41(19-17-40)36(44)32-24-42(29-13-20-45-21-14-29)23-31(32)27-7-9-28(37)10-8-27/h6-11,22,25,29,31-32,35H,12-21,23-24H2,1-5H3,(H,38,43)/t31-,32+,35-/m0/s1
KEGG

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
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1.40n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 129-36 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.115
BindingDB Entry DOI: 10.7270/Q2MK6DR5
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50373512
PNG
(CHEMBL272538)
Show SMILES CC(C)[C@H](NC(=O)CCN(C)C)c1cc(C)ccc1N1CCN(CC1)C(=O)[C@@H]1CN(C[C@H]1c1ccc(Cl)cc1)C1CCOCC1
Show InChI InChI=1S/C36H52ClN5O3/c1-25(2)35(38-34(43)12-15-39(4)5)30-22-26(3)6-11-33(30)40-16-18-41(19-17-40)36(44)32-24-42(29-13-20-45-21-14-29)23-31(32)27-7-9-28(37)10-8-27/h6-11,22,25,29,31-32,35H,12-21,23-24H2,1-5H3,(H,38,43)/t31-,32+,35-/m0/s1
UniProtKB/SwissProt

antibodypedia
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260n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to MC3R


Bioorg Med Chem Lett 18: 129-36 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.115
BindingDB Entry DOI: 10.7270/Q2MK6DR5
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50373512
PNG
(CHEMBL272538)
Show SMILES CC(C)[C@H](NC(=O)CCN(C)C)c1cc(C)ccc1N1CCN(CC1)C(=O)[C@@H]1CN(C[C@H]1c1ccc(Cl)cc1)C1CCOCC1
Show InChI InChI=1S/C36H52ClN5O3/c1-25(2)35(38-34(43)12-15-39(4)5)30-22-26(3)6-11-33(30)40-16-18-41(19-17-40)36(44)32-24-42(29-13-20-45-21-14-29)23-31(32)27-7-9-28(37)10-8-27/h6-11,22,25,29,31-32,35H,12-21,23-24H2,1-5H3,(H,38,43)/t31-,32+,35-/m0/s1
UniProtKB/SwissProt

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800n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to MC5R


Bioorg Med Chem Lett 18: 129-36 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.115
BindingDB Entry DOI: 10.7270/Q2MK6DR5
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50373512
PNG
(CHEMBL272538)
Show SMILES CC(C)[C@H](NC(=O)CCN(C)C)c1cc(C)ccc1N1CCN(CC1)C(=O)[C@@H]1CN(C[C@H]1c1ccc(Cl)cc1)C1CCOCC1
Show InChI InChI=1S/C36H52ClN5O3/c1-25(2)35(38-34(43)12-15-39(4)5)30-22-26(3)6-11-33(30)40-16-18-41(19-17-40)36(44)32-24-42(29-13-20-45-21-14-29)23-31(32)27-7-9-28(37)10-8-27/h6-11,22,25,29,31-32,35H,12-21,23-24H2,1-5H3,(H,38,43)/t31-,32+,35-/m0/s1
KEGG

UniProtKB/SwissProt

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n/an/an/an/a 10n/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human MC4 receptor expressed in CHO cells assessed as accumulation of cAMP production


Bioorg Med Chem Lett 18: 129-36 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.115
BindingDB Entry DOI: 10.7270/Q2MK6DR5
More data for this
Ligand-Target Pair