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BDBM50389774 CHEMBL2070247

SMILES: CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)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=QBPUPEUBMHTUDK-QGCUPYRHSA-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 = 50389774   
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))
BDBM50389774
PNG
(CHEMBL2070247)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)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/C90H138N26O21/c1-2-3-28-63(80(126)107-66-35-37-76(122)96-38-23-22-30-62(79(92)125)103-84(130)68(45-57-48-99-61-29-21-20-27-60(57)61)108-81(127)64(31-24-39-98-90(93)94)104-83(129)67(44-56-25-16-15-17-26-56)110-88(134)72-47-59(119)51-116(72)89(66)135)105-87(133)71(53-118)111-85(131)69(46-58-49-95-55-101-58)109-82(128)65(34-36-73(91)120)106-86(132)70(52-117)102-77(123)50-100-78(124)54-137-43-42-136-41-40-97-75(121)33-19-14-12-10-8-6-4-5-7-9-11-13-18-32-74-112-114-115-113-74/h15-17,20-21,25-27,29,48-49,55,59,62-72,99,117-119H,2-14,18-19,22-24,28,30-47,50-54H2,1H3,(H2,91,120)(H2,92,125)(H,95,101)(H,96,122)(H,97,121)(H,100,124)(H,102,123)(H,103,130)(H,104,129)(H,105,133)(H,106,132)(H,107,126)(H,108,127)(H,109,128)(H,110,134)(H,111,131)(H4,93,94,98)(H,112,113,114,115)/t59-,62+,63+,64+,65+,66+,67-,68+,69+,70+,71+,72+/m1/s1
KEGG

UniProtKB/SwissProt

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0.200n/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))
BDBM50389774
PNG
(CHEMBL2070247)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)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/C90H138N26O21/c1-2-3-28-63(80(126)107-66-35-37-76(122)96-38-23-22-30-62(79(92)125)103-84(130)68(45-57-48-99-61-29-21-20-27-60(57)61)108-81(127)64(31-24-39-98-90(93)94)104-83(129)67(44-56-25-16-15-17-26-56)110-88(134)72-47-59(119)51-116(72)89(66)135)105-87(133)71(53-118)111-85(131)69(46-58-49-95-55-101-58)109-82(128)65(34-36-73(91)120)106-86(132)70(52-117)102-77(123)50-100-78(124)54-137-43-42-136-41-40-97-75(121)33-19-14-12-10-8-6-4-5-7-9-11-13-18-32-74-112-114-115-113-74/h15-17,20-21,25-27,29,48-49,55,59,62-72,99,117-119H,2-14,18-19,22-24,28,30-47,50-54H2,1H3,(H2,91,120)(H2,92,125)(H,95,101)(H,96,122)(H,97,121)(H,100,124)(H,102,123)(H,103,130)(H,104,129)(H,105,133)(H,106,132)(H,107,126)(H,108,127)(H,109,128)(H,110,134)(H,111,131)(H4,93,94,98)(H,112,113,114,115)/t59-,62+,63+,64+,65+,66+,67-,68+,69+,70+,71+,72+/m1/s1
UniProtKB/SwissProt

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15n/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))
BDBM50389774
PNG
(CHEMBL2070247)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)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/C90H138N26O21/c1-2-3-28-63(80(126)107-66-35-37-76(122)96-38-23-22-30-62(79(92)125)103-84(130)68(45-57-48-99-61-29-21-20-27-60(57)61)108-81(127)64(31-24-39-98-90(93)94)104-83(129)67(44-56-25-16-15-17-26-56)110-88(134)72-47-59(119)51-116(72)89(66)135)105-87(133)71(53-118)111-85(131)69(46-58-49-95-55-101-58)109-82(128)65(34-36-73(91)120)106-86(132)70(52-117)102-77(123)50-100-78(124)54-137-43-42-136-41-40-97-75(121)33-19-14-12-10-8-6-4-5-7-9-11-13-18-32-74-112-114-115-113-74/h15-17,20-21,25-27,29,48-49,55,59,62-72,99,117-119H,2-14,18-19,22-24,28,30-47,50-54H2,1H3,(H2,91,120)(H2,92,125)(H,95,101)(H,96,122)(H,97,121)(H,100,124)(H,102,123)(H,103,130)(H,104,129)(H,105,133)(H,106,132)(H,107,126)(H,108,127)(H,109,128)(H,110,134)(H,111,131)(H4,93,94,98)(H,112,113,114,115)/t59-,62+,63+,64+,65+,66+,67-,68+,69+,70+,71+,72+/m1/s1
UniProtKB/SwissProt

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PC sid
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PubMed
67n/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))
BDBM50389774
PNG
(CHEMBL2070247)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)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/C90H138N26O21/c1-2-3-28-63(80(126)107-66-35-37-76(122)96-38-23-22-30-62(79(92)125)103-84(130)68(45-57-48-99-61-29-21-20-27-60(57)61)108-81(127)64(31-24-39-98-90(93)94)104-83(129)67(44-56-25-16-15-17-26-56)110-88(134)72-47-59(119)51-116(72)89(66)135)105-87(133)71(53-118)111-85(131)69(46-58-49-95-55-101-58)109-82(128)65(34-36-73(91)120)106-86(132)70(52-117)102-77(123)50-100-78(124)54-137-43-42-136-41-40-97-75(121)33-19-14-12-10-8-6-4-5-7-9-11-13-18-32-74-112-114-115-113-74/h15-17,20-21,25-27,29,48-49,55,59,62-72,99,117-119H,2-14,18-19,22-24,28,30-47,50-54H2,1H3,(H2,91,120)(H2,92,125)(H,95,101)(H,96,122)(H,97,121)(H,100,124)(H,102,123)(H,103,130)(H,104,129)(H,105,133)(H,106,132)(H,107,126)(H,108,127)(H,109,128)(H,110,134)(H,111,131)(H4,93,94,98)(H,112,113,114,115)/t59-,62+,63+,64+,65+,66+,67-,68+,69+,70+,71+,72+/m1/s1
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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Article
PubMed
1.20E+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 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))
BDBM50389774
PNG
(CHEMBL2070247)
Show SMILES CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)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/C90H138N26O21/c1-2-3-28-63(80(126)107-66-35-37-76(122)96-38-23-22-30-62(79(92)125)103-84(130)68(45-57-48-99-61-29-21-20-27-60(57)61)108-81(127)64(31-24-39-98-90(93)94)104-83(129)67(44-56-25-16-15-17-26-56)110-88(134)72-47-59(119)51-116(72)89(66)135)105-87(133)71(53-118)111-85(131)69(46-58-49-95-55-101-58)109-82(128)65(34-36-73(91)120)106-86(132)70(52-117)102-77(123)50-100-78(124)54-137-43-42-136-41-40-97-75(121)33-19-14-12-10-8-6-4-5-7-9-11-13-18-32-74-112-114-115-113-74/h15-17,20-21,25-27,29,48-49,55,59,62-72,99,117-119H,2-14,18-19,22-24,28,30-47,50-54H2,1H3,(H2,91,120)(H2,92,125)(H,95,101)(H,96,122)(H,97,121)(H,100,124)(H,102,123)(H,103,130)(H,104,129)(H,105,133)(H,106,132)(H,107,126)(H,108,127)(H,109,128)(H,110,134)(H,111,131)(H4,93,94,98)(H,112,113,114,115)/t59-,62+,63+,64+,65+,66+,67-,68+,69+,70+,71+,72+/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
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UniChem

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PubMed
n/an/an/an/a 170n/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