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BDBM50031470 CHEMBL3358551

SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cn(CC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(N)=O)nn2

InChI Key: InChIKey=WHCCJAAINZRHAM-HYMKCURUNA-N

Data: 4 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 4 hits for monomerid = 50031470   
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 5 (MC5R)


(Mus musculus (Mouse))
BDBM50031470
PNG
(CHEMBL3358551)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cn(CC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(N)=O)nn2 |r|
Show InChI InChI=1/C50H67N17O8/c1-3-4-14-37(58-29(2)68)44(70)61-39-18-17-32-27-67(66-65-32)21-19-36(43(51)69)59-48(74)41(23-31-25-56-35-15-9-8-13-34(31)35)63-45(71)38(16-10-20-55-50(52)53)60-47(73)40(22-30-11-6-5-7-12-30)62-49(75)42(64-46(39)72)24-33-26-54-28-57-33/h5-9,11-13,15,25-28,36-42,56H,3-4,10,14,16-24H2,1-2H3,(H2,51,69)(H,54,57)(H,58,68)(H,59,74)(H,60,73)(H,61,70)(H,62,75)(H,63,71)(H,64,72)(H4,52,53,55)/t36-,37-,38-,39-,40+,41-,42-/s2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.150n/an/an/an/a



University of Cergy-Pontoise

Curated by ChEMBL


Assay Description
Activity at mouse MC5R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay


J Med Chem 57: 9424-34 (2014)


Article DOI: 10.1021/jm501027w
BindingDB Entry DOI: 10.7270/Q21G0NVT
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Mus musculus)
BDBM50031470
PNG
(CHEMBL3358551)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cn(CC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(N)=O)nn2 |r|
Show InChI InChI=1/C50H67N17O8/c1-3-4-14-37(58-29(2)68)44(70)61-39-18-17-32-27-67(66-65-32)21-19-36(43(51)69)59-48(74)41(23-31-25-56-35-15-9-8-13-34(31)35)63-45(71)38(16-10-20-55-50(52)53)60-47(73)40(22-30-11-6-5-7-12-30)62-49(75)42(64-46(39)72)24-33-26-54-28-57-33/h5-9,11-13,15,25-28,36-42,56H,3-4,10,14,16-24H2,1-2H3,(H2,51,69)(H,54,57)(H,58,68)(H,59,74)(H,60,73)(H,61,70)(H,62,75)(H,63,71)(H,64,72)(H4,52,53,55)/t36-,37-,38-,39-,40+,41-,42-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.630n/an/an/an/a



University of Cergy-Pontoise

Curated by ChEMBL


Assay Description
Activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay


J Med Chem 57: 9424-34 (2014)


Article DOI: 10.1021/jm501027w
BindingDB Entry DOI: 10.7270/Q21G0NVT
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50031470
PNG
(CHEMBL3358551)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cn(CC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(N)=O)nn2 |r|
Show InChI InChI=1/C50H67N17O8/c1-3-4-14-37(58-29(2)68)44(70)61-39-18-17-32-27-67(66-65-32)21-19-36(43(51)69)59-48(74)41(23-31-25-56-35-15-9-8-13-34(31)35)63-45(71)38(16-10-20-55-50(52)53)60-47(73)40(22-30-11-6-5-7-12-30)62-49(75)42(64-46(39)72)24-33-26-54-28-57-33/h5-9,11-13,15,25-28,36-42,56H,3-4,10,14,16-24H2,1-2H3,(H2,51,69)(H,54,57)(H,58,68)(H,59,74)(H,60,73)(H,61,70)(H,62,75)(H,63,71)(H,64,72)(H4,52,53,55)/t36-,37-,38-,39-,40+,41-,42-/s2
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.320n/an/an/an/a



University of Cergy-Pontoise

Curated by ChEMBL


Assay Description
Activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay


J Med Chem 57: 9424-34 (2014)


Article DOI: 10.1021/jm501027w
BindingDB Entry DOI: 10.7270/Q21G0NVT
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50031470
PNG
(CHEMBL3358551)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cn(CC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(N)=O)nn2 |r|
Show InChI InChI=1/C50H67N17O8/c1-3-4-14-37(58-29(2)68)44(70)61-39-18-17-32-27-67(66-65-32)21-19-36(43(51)69)59-48(74)41(23-31-25-56-35-15-9-8-13-34(31)35)63-45(71)38(16-10-20-55-50(52)53)60-47(73)40(22-30-11-6-5-7-12-30)62-49(75)42(64-46(39)72)24-33-26-54-28-57-33/h5-9,11-13,15,25-28,36-42,56H,3-4,10,14,16-24H2,1-2H3,(H2,51,69)(H,54,57)(H,58,68)(H,59,74)(H,60,73)(H,61,70)(H,62,75)(H,63,71)(H,64,72)(H4,52,53,55)/t36-,37-,38-,39-,40+,41-,42-/s2
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.140n/an/an/an/a



University of Cergy-Pontoise

Curated by ChEMBL


Assay Description
Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay


J Med Chem 57: 9424-34 (2014)


Article DOI: 10.1021/jm501027w
BindingDB Entry DOI: 10.7270/Q21G0NVT
More data for this
Ligand-Target Pair