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BDBM50221115 1-((R)-1-(4-(2-((S)-1-((2-aminoethyl)(methyl)amino)-3-methylbutyl)-6-fluorophenyl)piperazin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl)pyrrolidin-2-one::CHEMBL237365

SMILES: CC(C)C[C@H](N(C)CCN)c1cccc(F)c1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O

InChI Key: InChIKey=FLYJFSWZKPJYBP-WUFINQPMSA-N

Data: 1 KI  2 IC50

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   Substructure
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50221115   
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))
BDBM50221115
PNG
(1-((R)-1-(4-(2-((S)-1-((2-aminoethyl)(methyl)amino...)
Show SMILES CC(C)C[C@H](N(C)CCN)c1cccc(F)c1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C31H42Cl2FN5O2/c1-21(2)18-27(36(3)13-11-35)24-6-4-7-26(34)30(24)37-14-16-38(17-15-37)31(41)28(39-12-5-8-29(39)40)19-22-9-10-23(32)20-25(22)33/h4,6-7,9-10,20-21,27-28H,5,8,11-19,35H2,1-3H3/t27-,28+/m0/s1
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.5n/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
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50221115
PNG
(1-((R)-1-(4-(2-((S)-1-((2-aminoethyl)(methyl)amino...)
Show SMILES CC(C)C[C@H](N(C)CCN)c1cccc(F)c1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C31H42Cl2FN5O2/c1-21(2)18-27(36(3)13-11-35)24-6-4-7-26(34)30(24)37-14-16-38(17-15-37)31(41)28(39-12-5-8-29(39)40)19-22-9-10-23(32)20-25(22)33/h4,6-7,9-10,20-21,27-28H,5,8,11-19,35H2,1-3H3/t27-,28+/m0/s1
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 99n/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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50221115
PNG
(1-((R)-1-(4-(2-((S)-1-((2-aminoethyl)(methyl)amino...)
Show SMILES CC(C)C[C@H](N(C)CCN)c1cccc(F)c1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C31H42Cl2FN5O2/c1-21(2)18-27(36(3)13-11-35)24-6-4-7-26(34)30(24)37-14-16-38(17-15-37)31(41)28(39-12-5-8-29(39)40)19-22-9-10-23(32)20-25(22)33/h4,6-7,9-10,20-21,27-28H,5,8,11-19,35H2,1-3H3/t27-,28+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 650n/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