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BDBM50126087 CHEMBL415341::MT-II cyclic peptide derivative

SMILES: CCCCC(=O)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](Cc2ccccc2)NC(=O)C2(CCc3c(Cl)cccc3C2)NC1=O)C(N)=O

InChI Key: InChIKey=KQODZTRNTZVLSI-MVZZTEKNSA-N

Data: 2 IC50  3 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 5 hits for monomerid = 50126087   
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
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50126087
PNG
(CHEMBL415341 | MT-II cyclic peptide derivative)
Show SMILES CCCCC(=O)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](Cc2ccccc2)NC(=O)C2(CCc3c(Cl)cccc3C2)NC1=O)C(N)=O
Show InChI InChI=1S/C52H67ClN12O8/c1-2-3-21-43(66)60-42-28-44(67)57-24-10-9-19-38(45(54)68)61-48(71)41(27-33-30-59-37-18-8-7-16-35(33)37)63-46(69)39(20-12-25-58-51(55)56)62-47(70)40(26-31-13-5-4-6-14-31)64-50(73)52(65-49(42)72)23-22-34-32(29-52)15-11-17-36(34)53/h4-8,11,13-18,30,38-42,59H,2-3,9-10,12,19-29H2,1H3,(H2,54,68)(H,57,67)(H,60,66)(H,61,71)(H,62,70)(H,63,69)(H,64,73)(H,65,72)(H4,55,56,58)/t38-,39+,40-,41-,42+,52?/m0/s1
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UniProtKB/SwissProt

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CHEMBL
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PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.82E+3n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Binding affinity towards human melanocortin receptor (hMC1R) using NDP-MSH as radioligand


Bioorg Med Chem Lett 13: 1307-11 (2003)


Article DOI: 10.1016/s0960-894x(03)00114-8
BindingDB Entry DOI: 10.7270/Q21J994C
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50126087
PNG
(CHEMBL415341 | MT-II cyclic peptide derivative)
Show SMILES CCCCC(=O)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](Cc2ccccc2)NC(=O)C2(CCc3c(Cl)cccc3C2)NC1=O)C(N)=O
Show InChI InChI=1S/C52H67ClN12O8/c1-2-3-21-43(66)60-42-28-44(67)57-24-10-9-19-38(45(54)68)61-48(71)41(27-33-30-59-37-18-8-7-16-35(33)37)63-46(69)39(20-12-25-58-51(55)56)62-47(70)40(26-31-13-5-4-6-14-31)64-50(73)52(65-49(42)72)23-22-34-32(29-52)15-11-17-36(34)53/h4-8,11,13-18,30,38-42,59H,2-3,9-10,12,19-29H2,1H3,(H2,54,68)(H,57,67)(H,60,66)(H,61,71)(H,62,70)(H,63,69)(H,64,73)(H,65,72)(H4,55,56,58)/t38-,39+,40-,41-,42+,52?/m0/s1
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/a 9n/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Agonist activity at human melanocortin receptor (hMC4R).


Bioorg Med Chem Lett 13: 1307-11 (2003)


Article DOI: 10.1016/s0960-894x(03)00114-8
BindingDB Entry DOI: 10.7270/Q21J994C
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50126087
PNG
(CHEMBL415341 | MT-II cyclic peptide derivative)
Show SMILES CCCCC(=O)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](Cc2ccccc2)NC(=O)C2(CCc3c(Cl)cccc3C2)NC1=O)C(N)=O
Show InChI InChI=1S/C52H67ClN12O8/c1-2-3-21-43(66)60-42-28-44(67)57-24-10-9-19-38(45(54)68)61-48(71)41(27-33-30-59-37-18-8-7-16-35(33)37)63-46(69)39(20-12-25-58-51(55)56)62-47(70)40(26-31-13-5-4-6-14-31)64-50(73)52(65-49(42)72)23-22-34-32(29-52)15-11-17-36(34)53/h4-8,11,13-18,30,38-42,59H,2-3,9-10,12,19-29H2,1H3,(H2,54,68)(H,57,67)(H,60,66)(H,61,71)(H,62,70)(H,63,69)(H,64,73)(H,65,72)(H4,55,56,58)/t38-,39+,40-,41-,42+,52?/m0/s1
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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



Roche Research Center

Curated by ChEMBL


Assay Description
Agonistic activity against human melanocortin receptor (hMC4R) for cAMP accumulation


Bioorg Med Chem Lett 13: 1307-11 (2003)


Article DOI: 10.1016/s0960-894x(03)00114-8
BindingDB Entry DOI: 10.7270/Q21J994C
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50126087
PNG
(CHEMBL415341 | MT-II cyclic peptide derivative)
Show SMILES CCCCC(=O)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](Cc2ccccc2)NC(=O)C2(CCc3c(Cl)cccc3C2)NC1=O)C(N)=O
Show InChI InChI=1S/C52H67ClN12O8/c1-2-3-21-43(66)60-42-28-44(67)57-24-10-9-19-38(45(54)68)61-48(71)41(27-33-30-59-37-18-8-7-16-35(33)37)63-46(69)39(20-12-25-58-51(55)56)62-47(70)40(26-31-13-5-4-6-14-31)64-50(73)52(65-49(42)72)23-22-34-32(29-52)15-11-17-36(34)53/h4-8,11,13-18,30,38-42,59H,2-3,9-10,12,19-29H2,1H3,(H2,54,68)(H,57,67)(H,60,66)(H,61,71)(H,62,70)(H,63,69)(H,64,73)(H,65,72)(H4,55,56,58)/t38-,39+,40-,41-,42+,52?/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 40n/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Agonistic activity against human melanocortin receptor (hMC4R) for cAMP accumulation


Bioorg Med Chem Lett 13: 1307-11 (2003)


Article DOI: 10.1016/s0960-894x(03)00114-8
BindingDB Entry DOI: 10.7270/Q21J994C
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50126087
PNG
(CHEMBL415341 | MT-II cyclic peptide derivative)
Show SMILES CCCCC(=O)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](Cc2ccccc2)NC(=O)C2(CCc3c(Cl)cccc3C2)NC1=O)C(N)=O
Show InChI InChI=1S/C52H67ClN12O8/c1-2-3-21-43(66)60-42-28-44(67)57-24-10-9-19-38(45(54)68)61-48(71)41(27-33-30-59-37-18-8-7-16-35(33)37)63-46(69)39(20-12-25-58-51(55)56)62-47(70)40(26-31-13-5-4-6-14-31)64-50(73)52(65-49(42)72)23-22-34-32(29-52)15-11-17-36(34)53/h4-8,11,13-18,30,38-42,59H,2-3,9-10,12,19-29H2,1H3,(H2,54,68)(H,57,67)(H,60,66)(H,61,71)(H,62,70)(H,63,69)(H,64,73)(H,65,72)(H4,55,56,58)/t38-,39+,40-,41-,42+,52?/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Binding affinity towards human melanocortin receptor (hMC1R) using NDP-MSH as radioligand


Bioorg Med Chem Lett 13: 1307-11 (2003)


Article DOI: 10.1016/s0960-894x(03)00114-8
BindingDB Entry DOI: 10.7270/Q21J994C
More data for this
Ligand-Target Pair