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BDBM50261229 1-{2-[(1S)-((2R)-Aminopropionamido)-2-methylpropyl]-4-chlorophenyl}-4-[(2R)-methyl-3-(2-methoxy-4-dichlorophenyl)propionyl]piperazine::CHEMBL467587

SMILES: COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(CC1)c1ccc(Cl)cc1[C@@H](NC(=O)[C@@H](C)N)C(C)C

InChI Key: InChIKey=BGNHNMCZDLGXJG-UDCNLSRBSA-N

Data: 3 KI  1 IC50

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 4 hits for monomerid = 50261229   
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))
BDBM50261229
PNG
(1-{2-[(1S)-((2R)-Aminopropionamido)-2-methylpropyl...)
Show SMILES COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(CC1)c1ccc(Cl)cc1[C@@H](NC(=O)[C@@H](C)N)C(C)C |r|
Show InChI InChI=1S/C28H38Cl2N4O3/c1-17(2)26(32-27(35)19(4)31)23-15-21(29)8-9-24(23)33-10-12-34(13-11-33)28(36)18(3)14-20-6-7-22(30)16-25(20)37-5/h6-9,15-19,26H,10-14,31H2,1-5H3,(H,32,35)/t18-,19-,26+/m1/s1
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.800n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells


Bioorg Med Chem 16: 5606-18 (2008)


Article DOI: 10.1016/j.bmc.2008.03.072
BindingDB Entry DOI: 10.7270/Q2TX3F54
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50261229
PNG
(1-{2-[(1S)-((2R)-Aminopropionamido)-2-methylpropyl...)
Show SMILES COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(CC1)c1ccc(Cl)cc1[C@@H](NC(=O)[C@@H](C)N)C(C)C |r|
Show InChI InChI=1S/C28H38Cl2N4O3/c1-17(2)26(32-27(35)19(4)31)23-15-21(29)8-9-24(23)33-10-12-34(13-11-33)28(36)18(3)14-20-6-7-22(30)16-25(20)37-5/h6-9,15-19,26H,10-14,31H2,1-5H3,(H,32,35)/t18-,19-,26+/m1/s1
UniProtKB/SwissProt

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PC sid
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34n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from human MC5R expressed in HEK293 cells


Bioorg Med Chem 16: 5606-18 (2008)


Article DOI: 10.1016/j.bmc.2008.03.072
BindingDB Entry DOI: 10.7270/Q2TX3F54
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50261229
PNG
(1-{2-[(1S)-((2R)-Aminopropionamido)-2-methylpropyl...)
Show SMILES COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(CC1)c1ccc(Cl)cc1[C@@H](NC(=O)[C@@H](C)N)C(C)C |r|
Show InChI InChI=1S/C28H38Cl2N4O3/c1-17(2)26(32-27(35)19(4)31)23-15-21(29)8-9-24(23)33-10-12-34(13-11-33)28(36)18(3)14-20-6-7-22(30)16-25(20)37-5/h6-9,15-19,26H,10-14,31H2,1-5H3,(H,32,35)/t18-,19-,26+/m1/s1
UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
220n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from human MC3R expressed in HEK293 cells


Bioorg Med Chem 16: 5606-18 (2008)


Article DOI: 10.1016/j.bmc.2008.03.072
BindingDB Entry DOI: 10.7270/Q2TX3F54
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50261229
PNG
(1-{2-[(1S)-((2R)-Aminopropionamido)-2-methylpropyl...)
Show SMILES COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(CC1)c1ccc(Cl)cc1[C@@H](NC(=O)[C@@H](C)N)C(C)C |r|
Show InChI InChI=1S/C28H38Cl2N4O3/c1-17(2)26(32-27(35)19(4)31)23-15-21(29)8-9-24(23)33-10-12-34(13-11-33)28(36)18(3)14-20-6-7-22(30)16-25(20)37-5/h6-9,15-19,26H,10-14,31H2,1-5H3,(H,32,35)/t18-,19-,26+/m1/s1
KEGG

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
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n/an/a 150n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human MC4R expressed in CHO cells assessed as inhibition of alpha-MSH-induced cAMP production by ELISA


Bioorg Med Chem 16: 5606-18 (2008)


Article DOI: 10.1016/j.bmc.2008.03.072
BindingDB Entry DOI: 10.7270/Q2TX3F54
More data for this
Ligand-Target Pair