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BDBM50221127 3-amino-N-((S)-1-(2-(4-((R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl)piperazin-1-yl)phenyl)-3-methylbutyl)propanamide::CHEMBL391028

SMILES: CC(C)C[C@H](NC(=O)CCN)c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O

InChI Key: InChIKey=MKCZAMJRNWLDEF-XTEPFMGCSA-N

Data: 1 KI  2 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 3 hits for monomerid = 50221127   
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))
BDBM50221127
PNG
(3-amino-N-((S)-1-(2-(4-((R)-3-(2,4-dichlorophenyl)...)
Show SMILES CC(C)C[C@H](NC(=O)CCN)c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C31H41Cl2N5O3/c1-21(2)18-26(35-29(39)11-12-34)24-6-3-4-7-27(24)36-14-16-37(17-15-36)31(41)28(38-13-5-8-30(38)40)19-22-9-10-23(32)20-25(22)33/h3-4,6-7,9-10,20-21,26,28H,5,8,11-19,34H2,1-2H3,(H,35,39)/t26-,28+/m0/s1
KEGG

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity at human MC4R


Bioorg Med Chem Lett 17: 5610-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.097
BindingDB Entry DOI: 10.7270/Q2XK8F8V
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50221127
PNG
(3-amino-N-((S)-1-(2-(4-((R)-3-(2,4-dichlorophenyl)...)
Show SMILES CC(C)C[C@H](NC(=O)CCN)c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C31H41Cl2N5O3/c1-21(2)18-26(35-29(39)11-12-34)24-6-3-4-7-27(24)36-14-16-37(17-15-36)31(41)28(38-13-5-8-30(38)40)19-22-9-10-23(32)20-25(22)33/h3-4,6-7,9-10,20-21,26,28H,5,8,11-19,34H2,1-2H3,(H,35,39)/t26-,28+/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.90E+3n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of microsomal CYP3A4


Bioorg Med Chem Lett 17: 5610-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.097
BindingDB Entry DOI: 10.7270/Q2XK8F8V
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50221127
PNG
(3-amino-N-((S)-1-(2-(4-((R)-3-(2,4-dichlorophenyl)...)
Show SMILES CC(C)C[C@H](NC(=O)CCN)c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C31H41Cl2N5O3/c1-21(2)18-26(35-29(39)11-12-34)24-6-3-4-7-27(24)36-14-16-37(17-15-36)31(41)28(38-13-5-8-30(38)40)19-22-9-10-23(32)20-25(22)33/h3-4,6-7,9-10,20-21,26,28H,5,8,11-19,34H2,1-2H3,(H,35,39)/t26-,28+/m0/s1
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 94n/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human MC4R expressed in HEK293 cells by cAMP accumulation assay


Bioorg Med Chem Lett 17: 5610-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.097
BindingDB Entry DOI: 10.7270/Q2XK8F8V
More data for this
Ligand-Target Pair