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BDBM50389781 CHEMBL2070254

SMILES: CCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O)C(N)=O

InChI Key: InChIKey=QSMNQYOEIKDHHC-OEJFCFSPSA-N

Data: 4 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 5 hits for monomerid = 50389781   
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))
BDBM50389781
PNG
(CHEMBL2070254)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O)C(N)=O
Show InChI InChI=1S/C94H146N26O24/c1-2-3-29-64(84(134)113-70-36-40-76(123)100-44-23-22-31-63(82(95)132)107-90(140)72(52-59-54-104-62-30-21-20-28-61(59)62)114-85(135)66(33-25-46-103-94(98)99)110-89(139)71(51-58-26-16-15-17-27-58)115-91(141)73-53-60(121)56-120(73)92(70)142)108-87(137)68(38-42-80(128)129)111-83(133)65(32-24-45-102-93(96)97)109-88(138)69(39-43-81(130)131)112-86(136)67(37-41-79(126)127)106-77(124)55-105-78(125)57-144-50-49-143-48-47-101-75(122)35-19-14-12-10-8-6-4-5-7-9-11-13-18-34-74-116-118-119-117-74/h15-17,20-21,26-28,30,54,60,63-73,104,121H,2-14,18-19,22-25,29,31-53,55-57H2,1H3,(H2,95,132)(H,100,123)(H,101,122)(H,105,125)(H,106,124)(H,107,140)(H,108,137)(H,109,138)(H,110,139)(H,111,133)(H,112,136)(H,113,134)(H,114,135)(H,115,141)(H,126,127)(H,128,129)(H,130,131)(H4,96,97,102)(H4,98,99,103)(H,116,117,118,119)/t60-,63+,64+,65+,66+,67+,68+,69+,70+,71-,72+,73+/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
35n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Displacement of [125I]-NAD-alpha-MSH from MC4 receptor after 2 hrs by gamma counting in presence of ovalbumin


J Med Chem 55: 1969-77 (2012)


Article DOI: 10.1021/jm201489a
BindingDB Entry DOI: 10.7270/Q2DN464P
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50389781
PNG
(CHEMBL2070254)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O)C(N)=O
Show InChI InChI=1S/C94H146N26O24/c1-2-3-29-64(84(134)113-70-36-40-76(123)100-44-23-22-31-63(82(95)132)107-90(140)72(52-59-54-104-62-30-21-20-28-61(59)62)114-85(135)66(33-25-46-103-94(98)99)110-89(139)71(51-58-26-16-15-17-27-58)115-91(141)73-53-60(121)56-120(73)92(70)142)108-87(137)68(38-42-80(128)129)111-83(133)65(32-24-45-102-93(96)97)109-88(138)69(39-43-81(130)131)112-86(136)67(37-41-79(126)127)106-77(124)55-105-78(125)57-144-50-49-143-48-47-101-75(122)35-19-14-12-10-8-6-4-5-7-9-11-13-18-34-74-116-118-119-117-74/h15-17,20-21,26-28,30,54,60,63-73,104,121H,2-14,18-19,22-25,29,31-53,55-57H2,1H3,(H2,95,132)(H,100,123)(H,101,122)(H,105,125)(H,106,124)(H,107,140)(H,108,137)(H,109,138)(H,110,139)(H,111,133)(H,112,136)(H,113,134)(H,114,135)(H,115,141)(H,126,127)(H,128,129)(H,130,131)(H4,96,97,102)(H4,98,99,103)(H,116,117,118,119)/t60-,63+,64+,65+,66+,67+,68+,69+,70+,71-,72+,73+/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
270n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor human MC5 expressed in BHK570 cells after 1 hr in presence of ovalbumin


J Med Chem 55: 1969-77 (2012)


Article DOI: 10.1021/jm201489a
BindingDB Entry DOI: 10.7270/Q2DN464P
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50389781
PNG
(CHEMBL2070254)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O)C(N)=O
Show InChI InChI=1S/C94H146N26O24/c1-2-3-29-64(84(134)113-70-36-40-76(123)100-44-23-22-31-63(82(95)132)107-90(140)72(52-59-54-104-62-30-21-20-28-61(59)62)114-85(135)66(33-25-46-103-94(98)99)110-89(139)71(51-58-26-16-15-17-27-58)115-91(141)73-53-60(121)56-120(73)92(70)142)108-87(137)68(38-42-80(128)129)111-83(133)65(32-24-45-102-93(96)97)109-88(138)69(39-43-81(130)131)112-86(136)67(37-41-79(126)127)106-77(124)55-105-78(125)57-144-50-49-143-48-47-101-75(122)35-19-14-12-10-8-6-4-5-7-9-11-13-18-34-74-116-118-119-117-74/h15-17,20-21,26-28,30,54,60,63-73,104,121H,2-14,18-19,22-25,29,31-53,55-57H2,1H3,(H2,95,132)(H,100,123)(H,101,122)(H,105,125)(H,106,124)(H,107,140)(H,108,137)(H,109,138)(H,110,139)(H,111,133)(H,112,136)(H,113,134)(H,114,135)(H,115,141)(H,126,127)(H,128,129)(H,130,131)(H4,96,97,102)(H4,98,99,103)(H,116,117,118,119)/t60-,63+,64+,65+,66+,67+,68+,69+,70+,71-,72+,73+/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.10E+3n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor expressed in BHK570 cells after 1 hr in presence of ovalbumin


J Med Chem 55: 1969-77 (2012)


Article DOI: 10.1021/jm201489a
BindingDB Entry DOI: 10.7270/Q2DN464P
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50389781
PNG
(CHEMBL2070254)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O)C(N)=O
Show InChI InChI=1S/C94H146N26O24/c1-2-3-29-64(84(134)113-70-36-40-76(123)100-44-23-22-31-63(82(95)132)107-90(140)72(52-59-54-104-62-30-21-20-28-61(59)62)114-85(135)66(33-25-46-103-94(98)99)110-89(139)71(51-58-26-16-15-17-27-58)115-91(141)73-53-60(121)56-120(73)92(70)142)108-87(137)68(38-42-80(128)129)111-83(133)65(32-24-45-102-93(96)97)109-88(138)69(39-43-81(130)131)112-86(136)67(37-41-79(126)127)106-77(124)55-105-78(125)57-144-50-49-143-48-47-101-75(122)35-19-14-12-10-8-6-4-5-7-9-11-13-18-34-74-116-118-119-117-74/h15-17,20-21,26-28,30,54,60,63-73,104,121H,2-14,18-19,22-25,29,31-53,55-57H2,1H3,(H2,95,132)(H,100,123)(H,101,122)(H,105,125)(H,106,124)(H,107,140)(H,108,137)(H,109,138)(H,110,139)(H,111,133)(H,112,136)(H,113,134)(H,114,135)(H,115,141)(H,126,127)(H,128,129)(H,130,131)(H4,96,97,102)(H4,98,99,103)(H,116,117,118,119)/t60-,63+,64+,65+,66+,67+,68+,69+,70+,71-,72+,73+/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Displacement of [125I]-NAD-alpha-MSH from human recombinant MC1 receptor expressed in BHK570 cells after 90 mins in presence of ovalbumin


J Med Chem 55: 1969-77 (2012)


Article DOI: 10.1021/jm201489a
BindingDB Entry DOI: 10.7270/Q2DN464P
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50389781
PNG
(CHEMBL2070254)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O)C(N)=O
Show InChI InChI=1S/C94H146N26O24/c1-2-3-29-64(84(134)113-70-36-40-76(123)100-44-23-22-31-63(82(95)132)107-90(140)72(52-59-54-104-62-30-21-20-28-61(59)62)114-85(135)66(33-25-46-103-94(98)99)110-89(139)71(51-58-26-16-15-17-27-58)115-91(141)73-53-60(121)56-120(73)92(70)142)108-87(137)68(38-42-80(128)129)111-83(133)65(32-24-45-102-93(96)97)109-88(138)69(39-43-81(130)131)112-86(136)67(37-41-79(126)127)106-77(124)55-105-78(125)57-144-50-49-143-48-47-101-75(122)35-19-14-12-10-8-6-4-5-7-9-11-13-18-34-74-116-118-119-117-74/h15-17,20-21,26-28,30,54,60,63-73,104,121H,2-14,18-19,22-25,29,31-53,55-57H2,1H3,(H2,95,132)(H,100,123)(H,101,122)(H,105,125)(H,106,124)(H,107,140)(H,108,137)(H,109,138)(H,110,139)(H,111,133)(H,112,136)(H,113,134)(H,114,135)(H,115,141)(H,126,127)(H,128,129)(H,130,131)(H4,96,97,102)(H4,98,99,103)(H,116,117,118,119)/t60-,63+,64+,65+,66+,67+,68+,69+,70+,71-,72+,73+/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 270n/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant MC4 receptor expressed in BHK570 cells assessed as induction of cMAP accumulation in presence of 0.1% human ser...


J Med Chem 55: 1969-77 (2012)


Article DOI: 10.1021/jm201489a
BindingDB Entry DOI: 10.7270/Q2DN464P
More data for this
Ligand-Target Pair