new BindingDB logo
myBDB logout

BDBM50221125 3-amino-N-((S)-1-(2-(4-((R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl)piperazin-1-yl)-3-fluorophenyl)-3-methylbutyl)propanamide::CHEMBL397580

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

InChI Key: InChIKey=AVPONLNZIPJOOI-RRPNLBNLSA-N

Data: 3 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 5 hits for monomerid = 50221125   
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))
BDBM50221125
PNG
(3-amino-N-((S)-1-(2-(4-((R)-3-(2,4-dichlorophenyl)...)
Show SMILES CC(C)C[C@H](NC(=O)CCN)c1cccc(F)c1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C31H40Cl2FN5O3/c1-20(2)17-26(36-28(40)10-11-35)23-5-3-6-25(34)30(23)37-13-15-38(16-14-37)31(42)27(39-12-4-7-29(39)41)18-21-8-9-22(32)19-24(21)33/h3,5-6,8-9,19-20,26-27H,4,7,10-18,35H2,1-2H3,(H,36,40)/t26-,27+/m0/s1
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.90n/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 3 (MC3R)


(Homo sapiens (Human))
BDBM50221125
PNG
(3-amino-N-((S)-1-(2-(4-((R)-3-(2,4-dichlorophenyl)...)
Show SMILES CC(C)C[C@H](NC(=O)CCN)c1cccc(F)c1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C31H40Cl2FN5O3/c1-20(2)17-26(36-28(40)10-11-35)23-5-3-6-25(34)30(23)37-13-15-38(16-14-37)31(42)27(39-12-4-7-29(39)41)18-21-8-9-22(32)19-24(21)33/h3,5-6,8-9,19-20,26-27H,4,7,10-18,35H2,1-2H3,(H,36,40)/t26-,27+/m0/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.10E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity at human MC3R


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 5 (MC5R)


(Homo sapiens (Human))
BDBM50221125
PNG
(3-amino-N-((S)-1-(2-(4-((R)-3-(2,4-dichlorophenyl)...)
Show SMILES CC(C)C[C@H](NC(=O)CCN)c1cccc(F)c1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C31H40Cl2FN5O3/c1-20(2)17-26(36-28(40)10-11-35)23-5-3-6-25(34)30(23)37-13-15-38(16-14-37)31(42)27(39-12-4-7-29(39)41)18-21-8-9-22(32)19-24(21)33/h3,5-6,8-9,19-20,26-27H,4,7,10-18,35H2,1-2H3,(H,36,40)/t26-,27+/m0/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.30E+3n/an/an/an/an/an/an/an/a



Neurocrine Biosciences, Inc.

Curated by ChEMBL


Assay Description
Binding affinity at human MC5R


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))
BDBM50221125
PNG
(3-amino-N-((S)-1-(2-(4-((R)-3-(2,4-dichlorophenyl)...)
Show SMILES CC(C)C[C@H](NC(=O)CCN)c1cccc(F)c1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C31H40Cl2FN5O3/c1-20(2)17-26(36-28(40)10-11-35)23-5-3-6-25(34)30(23)37-13-15-38(16-14-37)31(42)27(39-12-4-7-29(39)41)18-21-8-9-22(32)19-24(21)33/h3,5-6,8-9,19-20,26-27H,4,7,10-18,35H2,1-2H3,(H,36,40)/t26-,27+/m0/s1
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 480n/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))
BDBM50221125
PNG
(3-amino-N-((S)-1-(2-(4-((R)-3-(2,4-dichlorophenyl)...)
Show SMILES CC(C)C[C@H](NC(=O)CCN)c1cccc(F)c1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)N1CCCC1=O
Show InChI InChI=1S/C31H40Cl2FN5O3/c1-20(2)17-26(36-28(40)10-11-35)23-5-3-6-25(34)30(23)37-13-15-38(16-14-37)31(42)27(39-12-4-7-29(39)41)18-21-8-9-22(32)19-24(21)33/h3,5-6,8-9,19-20,26-27H,4,7,10-18,35H2,1-2H3,(H,36,40)/t26-,27+/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 6.70E+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