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BDBM50389785 CHEMBL2070373

SMILES: CCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)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=MCJFEKJJFCZAHM-ULZYBQICSA-N

Data: 4 KI

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 = 50389785   
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))
BDBM50389785
PNG
(CHEMBL2070373)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)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/C94H141N25O24/c1-2-3-28-65(84(132)111-70-34-38-77(122)99-42-23-22-30-64(83(95)131)106-90(138)72(49-59-52-102-63-29-21-20-27-62(59)63)112-85(133)66(31-24-43-101-94(96)97)108-89(137)71(48-58-25-16-15-17-26-58)114-92(140)74-51-61(120)55-119(74)93(70)141)107-87(135)68(36-40-81(127)128)110-91(139)73(50-60-53-98-57-104-60)113-88(136)69(37-41-82(129)130)109-86(134)67(35-39-80(125)126)105-78(123)54-103-79(124)56-143-47-46-142-45-44-100-76(121)33-19-14-12-10-8-6-4-5-7-9-11-13-18-32-75-115-117-118-116-75/h15-17,20-21,25-27,29,52-53,57,61,64-74,102,120H,2-14,18-19,22-24,28,30-51,54-56H2,1H3,(H2,95,131)(H,98,104)(H,99,122)(H,100,121)(H,103,124)(H,105,123)(H,106,138)(H,107,135)(H,108,137)(H,109,134)(H,110,139)(H,111,132)(H,112,133)(H,113,136)(H,114,140)(H,125,126)(H,127,128)(H,129,130)(H4,96,97,101)(H,115,116,117,118)/t61-,64+,65+,66+,67+,68+,69+,70+,71-,72+,73+,74+/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
7.80n/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))
BDBM50389785
PNG
(CHEMBL2070373)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)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/C94H141N25O24/c1-2-3-28-65(84(132)111-70-34-38-77(122)99-42-23-22-30-64(83(95)131)106-90(138)72(49-59-52-102-63-29-21-20-27-62(59)63)112-85(133)66(31-24-43-101-94(96)97)108-89(137)71(48-58-25-16-15-17-26-58)114-92(140)74-51-61(120)55-119(74)93(70)141)107-87(135)68(36-40-81(127)128)110-91(139)73(50-60-53-98-57-104-60)113-88(136)69(37-41-82(129)130)109-86(134)67(35-39-80(125)126)105-78(123)54-103-79(124)56-143-47-46-142-45-44-100-76(121)33-19-14-12-10-8-6-4-5-7-9-11-13-18-32-75-115-117-118-116-75/h15-17,20-21,25-27,29,52-53,57,61,64-74,102,120H,2-14,18-19,22-24,28,30-51,54-56H2,1H3,(H2,95,131)(H,98,104)(H,99,122)(H,100,121)(H,103,124)(H,105,123)(H,106,138)(H,107,135)(H,108,137)(H,109,134)(H,110,139)(H,111,132)(H,112,133)(H,113,136)(H,114,140)(H,125,126)(H,127,128)(H,129,130)(H4,96,97,101)(H,115,116,117,118)/t61-,64+,65+,66+,67+,68+,69+,70+,71-,72+,73+,74+/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
110n/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))
BDBM50389785
PNG
(CHEMBL2070373)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)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/C94H141N25O24/c1-2-3-28-65(84(132)111-70-34-38-77(122)99-42-23-22-30-64(83(95)131)106-90(138)72(49-59-52-102-63-29-21-20-27-62(59)63)112-85(133)66(31-24-43-101-94(96)97)108-89(137)71(48-58-25-16-15-17-26-58)114-92(140)74-51-61(120)55-119(74)93(70)141)107-87(135)68(36-40-81(127)128)110-91(139)73(50-60-53-98-57-104-60)113-88(136)69(37-41-82(129)130)109-86(134)67(35-39-80(125)126)105-78(123)54-103-79(124)56-143-47-46-142-45-44-100-76(121)33-19-14-12-10-8-6-4-5-7-9-11-13-18-32-75-115-117-118-116-75/h15-17,20-21,25-27,29,52-53,57,61,64-74,102,120H,2-14,18-19,22-24,28,30-51,54-56H2,1H3,(H2,95,131)(H,98,104)(H,99,122)(H,100,121)(H,103,124)(H,105,123)(H,106,138)(H,107,135)(H,108,137)(H,109,134)(H,110,139)(H,111,132)(H,112,133)(H,113,136)(H,114,140)(H,125,126)(H,127,128)(H,129,130)(H4,96,97,101)(H,115,116,117,118)/t61-,64+,65+,66+,67+,68+,69+,70+,71-,72+,73+,74+/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
450n/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))
BDBM50389785
PNG
(CHEMBL2070373)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)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/C94H141N25O24/c1-2-3-28-65(84(132)111-70-34-38-77(122)99-42-23-22-30-64(83(95)131)106-90(138)72(49-59-52-102-63-29-21-20-27-62(59)63)112-85(133)66(31-24-43-101-94(96)97)108-89(137)71(48-58-25-16-15-17-26-58)114-92(140)74-51-61(120)55-119(74)93(70)141)107-87(135)68(36-40-81(127)128)110-91(139)73(50-60-53-98-57-104-60)113-88(136)69(37-41-82(129)130)109-86(134)67(35-39-80(125)126)105-78(123)54-103-79(124)56-143-47-46-142-45-44-100-76(121)33-19-14-12-10-8-6-4-5-7-9-11-13-18-32-75-115-117-118-116-75/h15-17,20-21,25-27,29,52-53,57,61,64-74,102,120H,2-14,18-19,22-24,28,30-51,54-56H2,1H3,(H2,95,131)(H,98,104)(H,99,122)(H,100,121)(H,103,124)(H,105,123)(H,106,138)(H,107,135)(H,108,137)(H,109,134)(H,110,139)(H,111,132)(H,112,133)(H,113,136)(H,114,140)(H,125,126)(H,127,128)(H,129,130)(H4,96,97,101)(H,115,116,117,118)/t61-,64+,65+,66+,67+,68+,69+,70+,71-,72+,73+,74+/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
8.10E+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 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