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BDBM50031473 CHEMBL3358549

SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCn2cc(CCC[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=OKIOWNSFKRZTEZ-FJFVWXMWNA-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 = 50031473   
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))
BDBM50031473
PNG
(CHEMBL3358549)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCn2cc(CCC[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/C51H69N17O8/c1-3-4-16-38(59-30(2)69)45(71)62-40-20-22-68-28-33(66-67-68)14-10-18-37(44(52)70)60-49(75)42(24-32-26-57-36-17-9-8-15-35(32)36)64-46(72)39(19-11-21-56-51(53)54)61-48(74)41(23-31-12-6-5-7-13-31)63-50(76)43(65-47(40)73)25-34-27-55-29-58-34/h5-9,12-13,15,17,26-29,37-43,57H,3-4,10-11,14,16,18-25H2,1-2H3,(H2,52,70)(H,55,58)(H,59,69)(H,60,75)(H,61,74)(H,62,71)(H,63,76)(H,64,72)(H,65,73)(H4,53,54,56)/t37-,38-,39-,40-,41+,42-,43-/s2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/an/an/a 0.0450n/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)
BDBM50031473
PNG
(CHEMBL3358549)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCn2cc(CCC[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/C51H69N17O8/c1-3-4-16-38(59-30(2)69)45(71)62-40-20-22-68-28-33(66-67-68)14-10-18-37(44(52)70)60-49(75)42(24-32-26-57-36-17-9-8-15-35(32)36)64-46(72)39(19-11-21-56-51(53)54)61-48(74)41(23-31-12-6-5-7-13-31)63-50(76)43(65-47(40)73)25-34-27-55-29-58-34/h5-9,12-13,15,17,26-29,37-43,57H,3-4,10-11,14,16,18-25H2,1-2H3,(H2,52,70)(H,55,58)(H,59,69)(H,60,75)(H,61,74)(H,62,71)(H,63,76)(H,64,72)(H,65,73)(H4,53,54,56)/t37-,38-,39-,40-,41+,42-,43-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/an/an/a 0.200n/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)
BDBM50031473
PNG
(CHEMBL3358549)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCn2cc(CCC[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/C51H69N17O8/c1-3-4-16-38(59-30(2)69)45(71)62-40-20-22-68-28-33(66-67-68)14-10-18-37(44(52)70)60-49(75)42(24-32-26-57-36-17-9-8-15-35(32)36)64-46(72)39(19-11-21-56-51(53)54)61-48(74)41(23-31-12-6-5-7-13-31)63-50(76)43(65-47(40)73)25-34-27-55-29-58-34/h5-9,12-13,15,17,26-29,37-43,57H,3-4,10-11,14,16,18-25H2,1-2H3,(H2,52,70)(H,55,58)(H,59,69)(H,60,75)(H,61,74)(H,62,71)(H,63,76)(H,64,72)(H,65,73)(H4,53,54,56)/t37-,38-,39-,40-,41+,42-,43-/s2
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/an/an/a 0.0740n/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)
BDBM50031473
PNG
(CHEMBL3358549)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCn2cc(CCC[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/C51H69N17O8/c1-3-4-16-38(59-30(2)69)45(71)62-40-20-22-68-28-33(66-67-68)14-10-18-37(44(52)70)60-49(75)42(24-32-26-57-36-17-9-8-15-35(32)36)64-46(72)39(19-11-21-56-51(53)54)61-48(74)41(23-31-12-6-5-7-13-31)63-50(76)43(65-47(40)73)25-34-27-55-29-58-34/h5-9,12-13,15,17,26-29,37-43,57H,3-4,10-11,14,16,18-25H2,1-2H3,(H2,52,70)(H,55,58)(H,59,69)(H,60,75)(H,61,74)(H,62,71)(H,63,76)(H,64,72)(H,65,73)(H4,53,54,56)/t37-,38-,39-,40-,41+,42-,43-/s2
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/an/an/a 0.0480n/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