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BDBM50252903 Ac-His-DPhe(3,4-diCl)-Arg-Trp-NH2::CHEMBL501394

SMILES: CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

InChI Key: InChIKey=ULVZZVUTBBXNBL-FKWFRFQNSA-N

Data: 1 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 4 hits for monomerid = 50252903   
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


(Mus musculus)
BDBM50252903
PNG
(Ac-His-DPhe(3,4-diCl)-Arg-Trp-NH2 | CHEMBL501394)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r,wU:4.3,14.14,27.28,wD:38.39,(3.65,-11.03,;3.65,-12.58,;2.34,-13.34,;4.99,-13.35,;6.32,-12.59,;6.32,-11.04,;7.66,-10.26,;9.06,-10.9,;10.1,-9.75,;9.33,-8.42,;7.82,-8.73,;7.66,-13.35,;7.66,-14.89,;8.99,-12.59,;10.33,-13.35,;10.33,-14.89,;11.66,-15.66,;13,-14.89,;14.33,-15.67,;14.32,-17.21,;15.65,-17.98,;12.99,-17.97,;12.99,-19.51,;11.66,-17.2,;11.66,-12.58,;11.66,-11.04,;12.99,-13.34,;14.33,-12.59,;14.33,-11.05,;15.66,-10.27,;15.66,-8.73,;17,-7.97,;17,-6.43,;15.67,-5.65,;18.34,-5.65,;15.66,-13.35,;15.66,-14.9,;17,-12.58,;18.34,-13.36,;18.34,-14.9,;19.66,-15.67,;21.08,-15.04,;22.09,-16.19,;21.34,-17.53,;21.8,-18.99,;20.77,-20.15,;19.27,-19.82,;18.79,-18.36,;19.83,-17.2,;19.66,-12.59,;21,-13.36,;19.66,-11.05,)|
Show InChI InChI=1S/C34H41Cl2N11O5/c1-18(48)44-29(14-21-16-40-17-43-21)33(52)47-28(12-19-8-9-23(35)24(36)11-19)32(51)45-26(7-4-10-41-34(38)39)31(50)46-27(30(37)49)13-20-15-42-25-6-3-2-5-22(20)25/h2-3,5-6,8-9,11,15-17,26-29,42H,4,7,10,12-14H2,1H3,(H2,37,49)(H,40,43)(H,44,48)(H,45,51)(H,46,50)(H,47,52)(H4,38,39,41)/t26-,27-,28+,29-/m0/s1
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Article
PubMed
260n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as effect on MT2 peptide-induced response by CRE/beta-galactosidase reporter gen...


J Med Chem 51: 5585-93 (2008)


Article DOI: 10.1021/jm800291b
BindingDB Entry DOI: 10.7270/Q2K64JZN
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Mus musculus)
BDBM50252903
PNG
(Ac-His-DPhe(3,4-diCl)-Arg-Trp-NH2 | CHEMBL501394)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r,wU:4.3,14.14,27.28,wD:38.39,(3.65,-11.03,;3.65,-12.58,;2.34,-13.34,;4.99,-13.35,;6.32,-12.59,;6.32,-11.04,;7.66,-10.26,;9.06,-10.9,;10.1,-9.75,;9.33,-8.42,;7.82,-8.73,;7.66,-13.35,;7.66,-14.89,;8.99,-12.59,;10.33,-13.35,;10.33,-14.89,;11.66,-15.66,;13,-14.89,;14.33,-15.67,;14.32,-17.21,;15.65,-17.98,;12.99,-17.97,;12.99,-19.51,;11.66,-17.2,;11.66,-12.58,;11.66,-11.04,;12.99,-13.34,;14.33,-12.59,;14.33,-11.05,;15.66,-10.27,;15.66,-8.73,;17,-7.97,;17,-6.43,;15.67,-5.65,;18.34,-5.65,;15.66,-13.35,;15.66,-14.9,;17,-12.58,;18.34,-13.36,;18.34,-14.9,;19.66,-15.67,;21.08,-15.04,;22.09,-16.19,;21.34,-17.53,;21.8,-18.99,;20.77,-20.15,;19.27,-19.82,;18.79,-18.36,;19.83,-17.2,;19.66,-12.59,;21,-13.36,;19.66,-11.05,)|
Show InChI InChI=1S/C34H41Cl2N11O5/c1-18(48)44-29(14-21-16-40-17-43-21)33(52)47-28(12-19-8-9-23(35)24(36)11-19)32(51)45-26(7-4-10-41-34(38)39)31(50)46-27(30(37)49)13-20-15-42-25-6-3-2-5-22(20)25/h2-3,5-6,8-9,11,15-17,26-29,42H,4,7,10,12-14H2,1H3,(H2,37,49)(H,40,43)(H,44,48)(H,45,51)(H,46,50)(H,47,52)(H4,38,39,41)/t26-,27-,28+,29-/m0/s1
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PubMed
n/an/an/an/a 3.40n/an/an/an/a



University of Florida

Curated by ChEMBL


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


J Med Chem 51: 5585-93 (2008)


Article DOI: 10.1021/jm800291b
BindingDB Entry DOI: 10.7270/Q2K64JZN
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Mus musculus (Mouse))
BDBM50252903
PNG
(Ac-His-DPhe(3,4-diCl)-Arg-Trp-NH2 | CHEMBL501394)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r,wU:4.3,14.14,27.28,wD:38.39,(3.65,-11.03,;3.65,-12.58,;2.34,-13.34,;4.99,-13.35,;6.32,-12.59,;6.32,-11.04,;7.66,-10.26,;9.06,-10.9,;10.1,-9.75,;9.33,-8.42,;7.82,-8.73,;7.66,-13.35,;7.66,-14.89,;8.99,-12.59,;10.33,-13.35,;10.33,-14.89,;11.66,-15.66,;13,-14.89,;14.33,-15.67,;14.32,-17.21,;15.65,-17.98,;12.99,-17.97,;12.99,-19.51,;11.66,-17.2,;11.66,-12.58,;11.66,-11.04,;12.99,-13.34,;14.33,-12.59,;14.33,-11.05,;15.66,-10.27,;15.66,-8.73,;17,-7.97,;17,-6.43,;15.67,-5.65,;18.34,-5.65,;15.66,-13.35,;15.66,-14.9,;17,-12.58,;18.34,-13.36,;18.34,-14.9,;19.66,-15.67,;21.08,-15.04,;22.09,-16.19,;21.34,-17.53,;21.8,-18.99,;20.77,-20.15,;19.27,-19.82,;18.79,-18.36,;19.83,-17.2,;19.66,-12.59,;21,-13.36,;19.66,-11.05,)|
Show InChI InChI=1S/C34H41Cl2N11O5/c1-18(48)44-29(14-21-16-40-17-43-21)33(52)47-28(12-19-8-9-23(35)24(36)11-19)32(51)45-26(7-4-10-41-34(38)39)31(50)46-27(30(37)49)13-20-15-42-25-6-3-2-5-22(20)25/h2-3,5-6,8-9,11,15-17,26-29,42H,4,7,10,12-14H2,1H3,(H2,37,49)(H,40,43)(H,44,48)(H,45,51)(H,46,50)(H,47,52)(H4,38,39,41)/t26-,27-,28+,29-/m0/s1
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PC sid
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Article
PubMed
n/an/an/an/a 7.42n/an/an/an/a



University of Florida

Curated by ChEMBL


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


J Med Chem 51: 5585-93 (2008)


Article DOI: 10.1021/jm800291b
BindingDB Entry DOI: 10.7270/Q2K64JZN
More data for this
Ligand-Target Pair
Melanocortin receptor 1


(Mus musculus)
BDBM50252903
PNG
(Ac-His-DPhe(3,4-diCl)-Arg-Trp-NH2 | CHEMBL501394)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r,wU:4.3,14.14,27.28,wD:38.39,(3.65,-11.03,;3.65,-12.58,;2.34,-13.34,;4.99,-13.35,;6.32,-12.59,;6.32,-11.04,;7.66,-10.26,;9.06,-10.9,;10.1,-9.75,;9.33,-8.42,;7.82,-8.73,;7.66,-13.35,;7.66,-14.89,;8.99,-12.59,;10.33,-13.35,;10.33,-14.89,;11.66,-15.66,;13,-14.89,;14.33,-15.67,;14.32,-17.21,;15.65,-17.98,;12.99,-17.97,;12.99,-19.51,;11.66,-17.2,;11.66,-12.58,;11.66,-11.04,;12.99,-13.34,;14.33,-12.59,;14.33,-11.05,;15.66,-10.27,;15.66,-8.73,;17,-7.97,;17,-6.43,;15.67,-5.65,;18.34,-5.65,;15.66,-13.35,;15.66,-14.9,;17,-12.58,;18.34,-13.36,;18.34,-14.9,;19.66,-15.67,;21.08,-15.04,;22.09,-16.19,;21.34,-17.53,;21.8,-18.99,;20.77,-20.15,;19.27,-19.82,;18.79,-18.36,;19.83,-17.2,;19.66,-12.59,;21,-13.36,;19.66,-11.05,)|
Show InChI InChI=1S/C34H41Cl2N11O5/c1-18(48)44-29(14-21-16-40-17-43-21)33(52)47-28(12-19-8-9-23(35)24(36)11-19)32(51)45-26(7-4-10-41-34(38)39)31(50)46-27(30(37)49)13-20-15-42-25-6-3-2-5-22(20)25/h2-3,5-6,8-9,11,15-17,26-29,42H,4,7,10,12-14H2,1H3,(H2,37,49)(H,40,43)(H,44,48)(H,45,51)(H,46,50)(H,47,52)(H4,38,39,41)/t26-,27-,28+,29-/m0/s1
KEGG

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PC sid
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Article
PubMed
n/an/an/an/a 140n/an/an/an/a



University of Florida

Curated by ChEMBL


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


J Med Chem 51: 5585-93 (2008)


Article DOI: 10.1021/jm800291b
BindingDB Entry DOI: 10.7270/Q2K64JZN
More data for this
Ligand-Target Pair