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BDBM50389778 CHEMBL2070251

SMILES: CCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)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=XPWIQGFRIVVHRC-PRBNVRAZSA-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 = 50389778   
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))
BDBM50389778
PNG
(CHEMBL2070251)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)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/C93H145N29O20/c1-2-3-29-65(83(132)114-69-37-39-78(127)101-40-23-22-31-64(81(95)130)109-87(136)71(48-59-51-105-63-30-21-20-28-62(59)63)115-84(133)67(33-25-42-104-93(98)99)111-86(135)70(47-58-26-16-15-17-27-58)117-90(139)74-50-61(124)54-122(74)91(69)140)110-82(131)66(32-24-41-103-92(96)97)112-88(137)72(49-60-52-100-57-107-60)116-85(134)68(36-38-75(94)125)113-89(138)73(55-123)108-79(128)53-106-80(129)56-142-46-45-141-44-43-102-77(126)35-19-14-12-10-8-6-4-5-7-9-11-13-18-34-76-118-120-121-119-76/h15-17,20-21,26-28,30,51-52,57,61,64-74,105,123-124H,2-14,18-19,22-25,29,31-50,53-56H2,1H3,(H2,94,125)(H2,95,130)(H,100,107)(H,101,127)(H,102,126)(H,106,129)(H,108,128)(H,109,136)(H,110,131)(H,111,135)(H,112,137)(H,113,138)(H,114,132)(H,115,133)(H,116,134)(H,117,139)(H4,96,97,103)(H4,98,99,104)(H,118,119,120,121)/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
n/an/an/an/a 4.70n/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
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50389778
PNG
(CHEMBL2070251)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)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/C93H145N29O20/c1-2-3-29-65(83(132)114-69-37-39-78(127)101-40-23-22-31-64(81(95)130)109-87(136)71(48-59-51-105-63-30-21-20-28-62(59)63)115-84(133)67(33-25-42-104-93(98)99)111-86(135)70(47-58-26-16-15-17-27-58)117-90(139)74-50-61(124)54-122(74)91(69)140)110-82(131)66(32-24-41-103-92(96)97)112-88(137)72(49-60-52-100-57-107-60)116-85(134)68(36-38-75(94)125)113-89(138)73(55-123)108-79(128)53-106-80(129)56-142-46-45-141-44-43-102-77(126)35-19-14-12-10-8-6-4-5-7-9-11-13-18-34-76-118-120-121-119-76/h15-17,20-21,26-28,30,51-52,57,61,64-74,105,123-124H,2-14,18-19,22-25,29,31-50,53-56H2,1H3,(H2,94,125)(H2,95,130)(H,100,107)(H,101,127)(H,102,126)(H,106,129)(H,108,128)(H,109,136)(H,110,131)(H,111,135)(H,112,137)(H,113,138)(H,114,132)(H,115,133)(H,116,134)(H,117,139)(H4,96,97,103)(H4,98,99,104)(H,118,119,120,121)/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
0.0800n/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))
BDBM50389778
PNG
(CHEMBL2070251)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)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/C93H145N29O20/c1-2-3-29-65(83(132)114-69-37-39-78(127)101-40-23-22-31-64(81(95)130)109-87(136)71(48-59-51-105-63-30-21-20-28-62(59)63)115-84(133)67(33-25-42-104-93(98)99)111-86(135)70(47-58-26-16-15-17-27-58)117-90(139)74-50-61(124)54-122(74)91(69)140)110-82(131)66(32-24-41-103-92(96)97)112-88(137)72(49-60-52-100-57-107-60)116-85(134)68(36-38-75(94)125)113-89(138)73(55-123)108-79(128)53-106-80(129)56-142-46-45-141-44-43-102-77(126)35-19-14-12-10-8-6-4-5-7-9-11-13-18-34-76-118-120-121-119-76/h15-17,20-21,26-28,30,51-52,57,61,64-74,105,123-124H,2-14,18-19,22-25,29,31-50,53-56H2,1H3,(H2,94,125)(H2,95,130)(H,100,107)(H,101,127)(H,102,126)(H,106,129)(H,108,128)(H,109,136)(H,110,131)(H,111,135)(H,112,137)(H,113,138)(H,114,132)(H,115,133)(H,116,134)(H,117,139)(H4,96,97,103)(H4,98,99,104)(H,118,119,120,121)/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
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 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
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50389778
PNG
(CHEMBL2070251)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)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/C93H145N29O20/c1-2-3-29-65(83(132)114-69-37-39-78(127)101-40-23-22-31-64(81(95)130)109-87(136)71(48-59-51-105-63-30-21-20-28-62(59)63)115-84(133)67(33-25-42-104-93(98)99)111-86(135)70(47-58-26-16-15-17-27-58)117-90(139)74-50-61(124)54-122(74)91(69)140)110-82(131)66(32-24-41-103-92(96)97)112-88(137)72(49-60-52-100-57-107-60)116-85(134)68(36-38-75(94)125)113-89(138)73(55-123)108-79(128)53-106-80(129)56-142-46-45-141-44-43-102-77(126)35-19-14-12-10-8-6-4-5-7-9-11-13-18-34-76-118-120-121-119-76/h15-17,20-21,26-28,30,51-52,57,61,64-74,105,123-124H,2-14,18-19,22-25,29,31-50,53-56H2,1H3,(H2,94,125)(H2,95,130)(H,100,107)(H,101,127)(H,102,126)(H,106,129)(H,108,128)(H,109,136)(H,110,131)(H,111,135)(H,112,137)(H,113,138)(H,114,132)(H,115,133)(H,116,134)(H,117,139)(H4,96,97,103)(H4,98,99,104)(H,118,119,120,121)/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
44n/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 3 (MC3R)


(Homo sapiens (Human))
BDBM50389778
PNG
(CHEMBL2070251)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)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/C93H145N29O20/c1-2-3-29-65(83(132)114-69-37-39-78(127)101-40-23-22-31-64(81(95)130)109-87(136)71(48-59-51-105-63-30-21-20-28-62(59)63)115-84(133)67(33-25-42-104-93(98)99)111-86(135)70(47-58-26-16-15-17-27-58)117-90(139)74-50-61(124)54-122(74)91(69)140)110-82(131)66(32-24-41-103-92(96)97)112-88(137)72(49-60-52-100-57-107-60)116-85(134)68(36-38-75(94)125)113-89(138)73(55-123)108-79(128)53-106-80(129)56-142-46-45-141-44-43-102-77(126)35-19-14-12-10-8-6-4-5-7-9-11-13-18-34-76-118-120-121-119-76/h15-17,20-21,26-28,30,51-52,57,61,64-74,105,123-124H,2-14,18-19,22-25,29,31-50,53-56H2,1H3,(H2,94,125)(H2,95,130)(H,100,107)(H,101,127)(H,102,126)(H,106,129)(H,108,128)(H,109,136)(H,110,131)(H,111,135)(H,112,137)(H,113,138)(H,114,132)(H,115,133)(H,116,134)(H,117,139)(H4,96,97,103)(H4,98,99,104)(H,118,119,120,121)/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
27n/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