new BindingDB logo
myBDB logout

BDBM50310325 2-((6S,9S,12R)-6-((1H-indol-3-yl)methyl)-12,16-dibenzyl-9-(3-guanidinopropyl)-5,8,11,14,17,22-hexaoxo-1,4,7,10,13,16-hexaazacyclodocosan-4-yl)acetamide::CHEMBL602853

SMILES: NC(=O)CN1CCNC(=O)CCCCC(=O)N(Cc2ccccc2)CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O

InChI Key: InChIKey=KJIJKOIUSIULPV-QOEXFKEZSA-N

Data: 4 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 4 hits for monomerid = 50310325   
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


(Mus musculus)
BDBM50310325
PNG
(2-((6S,9S,12R)-6-((1H-indol-3-yl)methyl)-12,16-dib...)
Show SMILES NC(=O)CN1CCNC(=O)CCCCC(=O)N(Cc2ccccc2)CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O |r,wU:28.29,39.41,wD:50.52,(33.21,-20.02,;31.88,-20.79,;31.88,-22.33,;30.54,-20.03,;29.22,-20.8,;27.88,-20.04,;27.87,-18.5,;26.54,-17.73,;26.49,-16.13,;27.82,-15.35,;25.16,-15.37,;23.83,-16.15,;22.49,-15.39,;21.16,-16.17,;21.17,-17.71,;22.51,-18.47,;19.84,-18.48,;18.5,-17.72,;18.49,-16.18,;19.83,-15.41,;19.82,-13.87,;18.48,-13.11,;17.14,-13.9,;17.16,-15.43,;19.85,-20.02,;18.52,-20.8,;17.18,-20.04,;18.53,-22.34,;19.88,-23.12,;19.86,-24.66,;18.52,-25.41,;17.2,-24.62,;15.86,-25.37,;15.84,-26.91,;17.17,-27.7,;18.51,-26.94,;21.21,-22.35,;21.21,-20.81,;22.55,-23.12,;23.88,-22.35,;23.88,-23.89,;22.55,-24.66,;22.55,-26.2,;21.22,-26.97,;21.22,-28.51,;19.88,-29.28,;22.55,-29.28,;25.21,-23.12,;25.21,-24.66,;26.55,-22.35,;27.88,-23.12,;27.88,-24.66,;29.22,-25.43,;30.45,-24.5,;31.71,-25.38,;31.27,-26.85,;32.06,-28.16,;31.32,-29.5,;29.78,-29.54,;28.99,-28.22,;29.73,-26.88,;29.22,-22.34,;30.56,-23.11,)|
Show InChI InChI=1S/C45H57N11O7/c46-38(57)28-55-23-22-49-39(58)19-9-10-20-41(60)56(27-31-14-5-2-6-15-31)29-40(59)52-36(24-30-12-3-1-4-13-30)43(62)53-35(18-11-21-50-45(47)48)42(61)54-37(44(55)63)25-32-26-51-34-17-8-7-16-33(32)34/h1-8,12-17,26,35-37,51H,9-11,18-25,27-29H2,(H2,46,57)(H,49,58)(H,52,59)(H,53,62)(H,54,61)(H4,47,48,50)/t35-,36+,37-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 49n/an/an/an/a



The Hebrew University of Jerusalem

Curated by ChEMBL


Assay Description
Agonist activity at mouse MC4R expressed in HEK293 cells by beta-galactosidase reporter gene assay


Bioorg Med Chem 18: 580-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.010
BindingDB Entry DOI: 10.7270/Q20Z73C3
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Mus musculus (Mouse))
BDBM50310325
PNG
(2-((6S,9S,12R)-6-((1H-indol-3-yl)methyl)-12,16-dib...)
Show SMILES NC(=O)CN1CCNC(=O)CCCCC(=O)N(Cc2ccccc2)CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O |r,wU:28.29,39.41,wD:50.52,(33.21,-20.02,;31.88,-20.79,;31.88,-22.33,;30.54,-20.03,;29.22,-20.8,;27.88,-20.04,;27.87,-18.5,;26.54,-17.73,;26.49,-16.13,;27.82,-15.35,;25.16,-15.37,;23.83,-16.15,;22.49,-15.39,;21.16,-16.17,;21.17,-17.71,;22.51,-18.47,;19.84,-18.48,;18.5,-17.72,;18.49,-16.18,;19.83,-15.41,;19.82,-13.87,;18.48,-13.11,;17.14,-13.9,;17.16,-15.43,;19.85,-20.02,;18.52,-20.8,;17.18,-20.04,;18.53,-22.34,;19.88,-23.12,;19.86,-24.66,;18.52,-25.41,;17.2,-24.62,;15.86,-25.37,;15.84,-26.91,;17.17,-27.7,;18.51,-26.94,;21.21,-22.35,;21.21,-20.81,;22.55,-23.12,;23.88,-22.35,;23.88,-23.89,;22.55,-24.66,;22.55,-26.2,;21.22,-26.97,;21.22,-28.51,;19.88,-29.28,;22.55,-29.28,;25.21,-23.12,;25.21,-24.66,;26.55,-22.35,;27.88,-23.12,;27.88,-24.66,;29.22,-25.43,;30.45,-24.5,;31.71,-25.38,;31.27,-26.85,;32.06,-28.16,;31.32,-29.5,;29.78,-29.54,;28.99,-28.22,;29.73,-26.88,;29.22,-22.34,;30.56,-23.11,)|
Show InChI InChI=1S/C45H57N11O7/c46-38(57)28-55-23-22-49-39(58)19-9-10-20-41(60)56(27-31-14-5-2-6-15-31)29-40(59)52-36(24-30-12-3-1-4-13-30)43(62)53-35(18-11-21-50-45(47)48)42(61)54-37(44(55)63)25-32-26-51-34-17-8-7-16-33(32)34/h1-8,12-17,26,35-37,51H,9-11,18-25,27-29H2,(H2,46,57)(H,49,58)(H,52,59)(H,53,62)(H,54,61)(H4,47,48,50)/t35-,36+,37-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 8.10n/an/an/an/a



The Hebrew University of Jerusalem

Curated by ChEMBL


Assay Description
Agonist activity at mouse MC5R expressed in HEK293 cells by beta-galactosidase reporter gene assay


Bioorg Med Chem 18: 580-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.010
BindingDB Entry DOI: 10.7270/Q20Z73C3
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Mus musculus)
BDBM50310325
PNG
(2-((6S,9S,12R)-6-((1H-indol-3-yl)methyl)-12,16-dib...)
Show SMILES NC(=O)CN1CCNC(=O)CCCCC(=O)N(Cc2ccccc2)CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O |r,wU:28.29,39.41,wD:50.52,(33.21,-20.02,;31.88,-20.79,;31.88,-22.33,;30.54,-20.03,;29.22,-20.8,;27.88,-20.04,;27.87,-18.5,;26.54,-17.73,;26.49,-16.13,;27.82,-15.35,;25.16,-15.37,;23.83,-16.15,;22.49,-15.39,;21.16,-16.17,;21.17,-17.71,;22.51,-18.47,;19.84,-18.48,;18.5,-17.72,;18.49,-16.18,;19.83,-15.41,;19.82,-13.87,;18.48,-13.11,;17.14,-13.9,;17.16,-15.43,;19.85,-20.02,;18.52,-20.8,;17.18,-20.04,;18.53,-22.34,;19.88,-23.12,;19.86,-24.66,;18.52,-25.41,;17.2,-24.62,;15.86,-25.37,;15.84,-26.91,;17.17,-27.7,;18.51,-26.94,;21.21,-22.35,;21.21,-20.81,;22.55,-23.12,;23.88,-22.35,;23.88,-23.89,;22.55,-24.66,;22.55,-26.2,;21.22,-26.97,;21.22,-28.51,;19.88,-29.28,;22.55,-29.28,;25.21,-23.12,;25.21,-24.66,;26.55,-22.35,;27.88,-23.12,;27.88,-24.66,;29.22,-25.43,;30.45,-24.5,;31.71,-25.38,;31.27,-26.85,;32.06,-28.16,;31.32,-29.5,;29.78,-29.54,;28.99,-28.22,;29.73,-26.88,;29.22,-22.34,;30.56,-23.11,)|
Show InChI InChI=1S/C45H57N11O7/c46-38(57)28-55-23-22-49-39(58)19-9-10-20-41(60)56(27-31-14-5-2-6-15-31)29-40(59)52-36(24-30-12-3-1-4-13-30)43(62)53-35(18-11-21-50-45(47)48)42(61)54-37(44(55)63)25-32-26-51-34-17-8-7-16-33(32)34/h1-8,12-17,26,35-37,51H,9-11,18-25,27-29H2,(H2,46,57)(H,49,58)(H,52,59)(H,53,62)(H,54,61)(H4,47,48,50)/t35-,36+,37-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 7.17E+3n/an/an/an/a



The Hebrew University of Jerusalem

Curated by ChEMBL


Assay Description
Agonist activity at mouse MC3R expressed in HEK293 cells by beta-galactosidase reporter gene assay


Bioorg Med Chem 18: 580-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.010
BindingDB Entry DOI: 10.7270/Q20Z73C3
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50310325
PNG
(2-((6S,9S,12R)-6-((1H-indol-3-yl)methyl)-12,16-dib...)
Show SMILES NC(=O)CN1CCNC(=O)CCCCC(=O)N(Cc2ccccc2)CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O |r,wU:28.29,39.41,wD:50.52,(33.21,-20.02,;31.88,-20.79,;31.88,-22.33,;30.54,-20.03,;29.22,-20.8,;27.88,-20.04,;27.87,-18.5,;26.54,-17.73,;26.49,-16.13,;27.82,-15.35,;25.16,-15.37,;23.83,-16.15,;22.49,-15.39,;21.16,-16.17,;21.17,-17.71,;22.51,-18.47,;19.84,-18.48,;18.5,-17.72,;18.49,-16.18,;19.83,-15.41,;19.82,-13.87,;18.48,-13.11,;17.14,-13.9,;17.16,-15.43,;19.85,-20.02,;18.52,-20.8,;17.18,-20.04,;18.53,-22.34,;19.88,-23.12,;19.86,-24.66,;18.52,-25.41,;17.2,-24.62,;15.86,-25.37,;15.84,-26.91,;17.17,-27.7,;18.51,-26.94,;21.21,-22.35,;21.21,-20.81,;22.55,-23.12,;23.88,-22.35,;23.88,-23.89,;22.55,-24.66,;22.55,-26.2,;21.22,-26.97,;21.22,-28.51,;19.88,-29.28,;22.55,-29.28,;25.21,-23.12,;25.21,-24.66,;26.55,-22.35,;27.88,-23.12,;27.88,-24.66,;29.22,-25.43,;30.45,-24.5,;31.71,-25.38,;31.27,-26.85,;32.06,-28.16,;31.32,-29.5,;29.78,-29.54,;28.99,-28.22,;29.73,-26.88,;29.22,-22.34,;30.56,-23.11,)|
Show InChI InChI=1S/C45H57N11O7/c46-38(57)28-55-23-22-49-39(58)19-9-10-20-41(60)56(27-31-14-5-2-6-15-31)29-40(59)52-36(24-30-12-3-1-4-13-30)43(62)53-35(18-11-21-50-45(47)48)42(61)54-37(44(55)63)25-32-26-51-34-17-8-7-16-33(32)34/h1-8,12-17,26,35-37,51H,9-11,18-25,27-29H2,(H2,46,57)(H,49,58)(H,52,59)(H,53,62)(H,54,61)(H4,47,48,50)/t35-,36+,37-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 120n/an/an/an/a



The Hebrew University of Jerusalem

Curated by ChEMBL


Assay Description
Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase reporter gene assay


Bioorg Med Chem 18: 580-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.010
BindingDB Entry DOI: 10.7270/Q20Z73C3
More data for this
Ligand-Target Pair