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BDBM50105890 12-Amino-6-(3-guanidino-propyl)-3-(1H-indol-3-ylmethyl)-9-naphthalen-2-ylmethyl-2,5,8,11,14-pentaoxo-1,4,7,10,15pentaaza-cycloicosane-20-carboxylic acid::CHEMBL433645

SMILES: N[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O)C(N)=O

InChI Key: InChIKey=WMMWJBFBADMJIK-ZQKWFRRKSA-N

Data: 3 KI  1 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 = 50105890   
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))
BDBM50105890
PNG
(12-Amino-6-(3-guanidino-propyl)-3-(1H-indol-3-ylme...)
Show SMILES N[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O)C(N)=O
Show InChI InChI=1S/C40H51N11O6/c41-28-21-34(52)45-16-6-5-12-30(35(42)53)48-39(57)33(20-26-22-47-29-11-4-3-10-27(26)29)51-37(55)31(13-7-17-46-40(43)44)49-38(56)32(50-36(28)54)19-23-14-15-24-8-1-2-9-25(24)18-23/h1-4,8-11,14-15,18,22,28,30-33,47H,5-7,12-13,16-17,19-21,41H2,(H2,42,53)(H,45,52)(H,48,57)(H,49,56)(H,50,54)(H,51,55)(H4,43,44,46)/t28-,30+,31-,32-,33+/m0/s1
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)


J Med Chem 44: 3665-72 (2001)


Article DOI: 10.1021/jm010165y
BindingDB Entry DOI: 10.7270/Q2RF5T9S
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50105890
PNG
(12-Amino-6-(3-guanidino-propyl)-3-(1H-indol-3-ylme...)
Show SMILES N[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O)C(N)=O
Show InChI InChI=1S/C40H51N11O6/c41-28-21-34(52)45-16-6-5-12-30(35(42)53)48-39(57)33(20-26-22-47-29-11-4-3-10-27(26)29)51-37(55)31(13-7-17-46-40(43)44)49-38(56)32(50-36(28)54)19-23-14-15-24-8-1-2-9-25(24)18-23/h1-4,8-11,14-15,18,22,28,30-33,47H,5-7,12-13,16-17,19-21,41H2,(H2,42,53)(H,45,52)(H,48,57)(H,49,56)(H,50,54)(H,51,55)(H4,43,44,46)/t28-,30+,31-,32-,33+/m0/s1
UniProtKB/SwissProt

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PC sid
UniChem

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PubMed
24n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)


J Med Chem 44: 3665-72 (2001)


Article DOI: 10.1021/jm010165y
BindingDB Entry DOI: 10.7270/Q2RF5T9S
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50105890
PNG
(12-Amino-6-(3-guanidino-propyl)-3-(1H-indol-3-ylme...)
Show SMILES N[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O)C(N)=O
Show InChI InChI=1S/C40H51N11O6/c41-28-21-34(52)45-16-6-5-12-30(35(42)53)48-39(57)33(20-26-22-47-29-11-4-3-10-27(26)29)51-37(55)31(13-7-17-46-40(43)44)49-38(56)32(50-36(28)54)19-23-14-15-24-8-1-2-9-25(24)18-23/h1-4,8-11,14-15,18,22,28,30-33,47H,5-7,12-13,16-17,19-21,41H2,(H2,42,53)(H,45,52)(H,48,57)(H,49,56)(H,50,54)(H,51,55)(H4,43,44,46)/t28-,30+,31-,32-,33+/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
420n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)


J Med Chem 44: 3665-72 (2001)


Article DOI: 10.1021/jm010165y
BindingDB Entry DOI: 10.7270/Q2RF5T9S
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50105890
PNG
(12-Amino-6-(3-guanidino-propyl)-3-(1H-indol-3-ylme...)
Show SMILES N[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O)C(N)=O
Show InChI InChI=1S/C40H51N11O6/c41-28-21-34(52)45-16-6-5-12-30(35(42)53)48-39(57)33(20-26-22-47-29-11-4-3-10-27(26)29)51-37(55)31(13-7-17-46-40(43)44)49-38(56)32(50-36(28)54)19-23-14-15-24-8-1-2-9-25(24)18-23/h1-4,8-11,14-15,18,22,28,30-33,47H,5-7,12-13,16-17,19-21,41H2,(H2,42,53)(H,45,52)(H,48,57)(H,49,56)(H,50,54)(H,51,55)(H4,43,44,46)/t28-,30+,31-,32-,33+/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 200n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Increase in intracellular cAMP in CHO cells expressing human melanocortin receptor 5.


J Med Chem 44: 3665-72 (2001)


Article DOI: 10.1021/jm010165y
BindingDB Entry DOI: 10.7270/Q2RF5T9S
More data for this
Ligand-Target Pair