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BDBM50114077 6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18hexaaza-cyclotricosane-23-carboxylic acid amide::CHEMBL69175

SMILES: C[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O

InChI Key: InChIKey=CNDGMOLQAWUMCP-CDQXLJITSA-N

Data: 3 KI  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 6 hits for monomerid = 50114077   
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 3 (MC3R)


(Homo sapiens (Human))
BDBM50114077
PNG
(6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...)
Show SMILES C[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
Show InChI InChI=1S/C36H51N13O7/c1-20-32(53)48-26(10-6-14-42-36(38)39)33(54)49-27(15-21-17-43-24-8-3-2-7-23(21)24)35(56)47-25(31(37)52)9-4-5-13-41-29(50)11-12-30(51)46-28(34(55)45-20)16-22-18-40-19-44-22/h2-3,7-8,17-20,25-28,43H,4-6,9-16H2,1H3,(H2,37,52)(H,40,44)(H,41,50)(H,45,55)(H,46,51)(H,47,56)(H,48,53)(H,49,54)(H4,38,39,42)/t20-,25-,26+,27-,28+/m1/s1
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Article
PubMed
0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


Article DOI: 10.1021/jm020021z
BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50114077
PNG
(6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...)
Show SMILES C[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
Show InChI InChI=1S/C36H51N13O7/c1-20-32(53)48-26(10-6-14-42-36(38)39)33(54)49-27(15-21-17-43-24-8-3-2-7-23(21)24)35(56)47-25(31(37)52)9-4-5-13-41-29(50)11-12-30(51)46-28(34(55)45-20)16-22-18-40-19-44-22/h2-3,7-8,17-20,25-28,43H,4-6,9-16H2,1H3,(H2,37,52)(H,40,44)(H,41,50)(H,45,55)(H,46,51)(H,47,56)(H,48,53)(H,49,54)(H4,38,39,42)/t20-,25-,26+,27-,28+/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


Article DOI: 10.1021/jm020021z
BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50114077
PNG
(6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...)
Show SMILES C[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
Show InChI InChI=1S/C36H51N13O7/c1-20-32(53)48-26(10-6-14-42-36(38)39)33(54)49-27(15-21-17-43-24-8-3-2-7-23(21)24)35(56)47-25(31(37)52)9-4-5-13-41-29(50)11-12-30(51)46-28(34(55)45-20)16-22-18-40-19-44-22/h2-3,7-8,17-20,25-28,43H,4-6,9-16H2,1H3,(H2,37,52)(H,40,44)(H,41,50)(H,45,55)(H,46,51)(H,47,56)(H,48,53)(H,49,54)(H4,38,39,42)/t20-,25-,26+,27-,28+/m1/s1
KEGG

UniProtKB/SwissProt

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



University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of binding to human Melanocortin-4 receptor (hMC4R)


J Med Chem 45: 2644-50 (2002)


Article DOI: 10.1021/jm020021z
BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50114077
PNG
(6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...)
Show SMILES C[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
Show InChI InChI=1S/C36H51N13O7/c1-20-32(53)48-26(10-6-14-42-36(38)39)33(54)49-27(15-21-17-43-24-8-3-2-7-23(21)24)35(56)47-25(31(37)52)9-4-5-13-41-29(50)11-12-30(51)46-28(34(55)45-20)16-22-18-40-19-44-22/h2-3,7-8,17-20,25-28,43H,4-6,9-16H2,1H3,(H2,37,52)(H,40,44)(H,41,50)(H,45,55)(H,46,51)(H,47,56)(H,48,53)(H,49,54)(H4,38,39,42)/t20-,25-,26+,27-,28+/m1/s1
UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


Article DOI: 10.1021/jm020021z
BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50114077
PNG
(6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...)
Show SMILES C[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
Show InChI InChI=1S/C36H51N13O7/c1-20-32(53)48-26(10-6-14-42-36(38)39)33(54)49-27(15-21-17-43-24-8-3-2-7-23(21)24)35(56)47-25(31(37)52)9-4-5-13-41-29(50)11-12-30(51)46-28(34(55)45-20)16-22-18-40-19-44-22/h2-3,7-8,17-20,25-28,43H,4-6,9-16H2,1H3,(H2,37,52)(H,40,44)(H,41,50)(H,45,55)(H,46,51)(H,47,56)(H,48,53)(H,49,54)(H4,38,39,42)/t20-,25-,26+,27-,28+/m1/s1
UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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



University of Arizona

Curated by ChEMBL


Assay Description
Effective concentration against human melanocortin 5 receptor (hMC5R) in HEK293 cells


J Med Chem 45: 2644-50 (2002)


Article DOI: 10.1021/jm020021z
BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50114077
PNG
(6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...)
Show SMILES C[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
Show InChI InChI=1S/C36H51N13O7/c1-20-32(53)48-26(10-6-14-42-36(38)39)33(54)49-27(15-21-17-43-24-8-3-2-7-23(21)24)35(56)47-25(31(37)52)9-4-5-13-41-29(50)11-12-30(51)46-28(34(55)45-20)16-22-18-40-19-44-22/h2-3,7-8,17-20,25-28,43H,4-6,9-16H2,1H3,(H2,37,52)(H,40,44)(H,41,50)(H,45,55)(H,46,51)(H,47,56)(H,48,53)(H,49,54)(H4,38,39,42)/t20-,25-,26+,27-,28+/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-4 receptor (hMC4R)


J Med Chem 45: 2644-50 (2002)


Article DOI: 10.1021/jm020021z
BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair