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BDBM50217696 CHEMBL394074::N-(2-bromo-4,5-dimethoxybenzyl)-N-((1S,4s)-4-(((1s,4S)-4-aminocyclohexyl)methyl)cyclohexyl)-4-(1H-indol-3-yl)butanamide

SMILES: COc1cc(Br)c(CN([C@@H]2CC[C@H](C[C@@H]3CC[C@H](N)CC3)CC2)C(=O)CCCc2c[nH]c3ccccc23)cc1OC

InChI Key: InChIKey=BAXFRVBZDPKKBM-UJWFOCJPSA-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 = 50217696   
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 1


(Mus musculus)		BDBM50217696
PNG
(CHEMBL394074 | N-(2-bromo-4,5-dimethoxybenzyl)-N-(...)
Show SMILES COc1cc(Br)c(CN([C@@H]2CC[C@H](C[C@@H]3CC[C@H](N)CC3)CC2)C(=O)CCCc2c[nH]c3ccccc23)cc1OC |wU:14.13,17.17,wD:9.8,12.12,(-.08,-7.23,;-.01,-8.89,;1.47,-9.65,;1.54,-11.32,;3.01,-12.08,;3.08,-13.72,;4.39,-11.18,;5.9,-11.87,;7.26,-10.92,;7.23,-9.37,;5.87,-8.62,;5.86,-7.06,;7.2,-6.27,;7.18,-4.73,;8.5,-3.95,;9.83,-4.72,;11.16,-3.94,;11.14,-2.4,;12.46,-1.63,;9.8,-1.65,;8.49,-2.43,;8.55,-7.03,;8.56,-8.58,;8.6,-11.67,;8.63,-13.22,;9.93,-10.88,;11.27,-11.61,;12.59,-10.84,;13.91,-11.6,;15.32,-10.94,;16.38,-12.05,;15.62,-13.39,;16.11,-14.84,;15.11,-15.99,;13.61,-15.69,;13.12,-14.24,;14.12,-13.09,;4.33,-9.53,;2.86,-8.76,;2.79,-7.1,;1.33,-6.33,)|
Show InChI InChI=1S/C34H46BrN3O3/c1-40-32-19-26(30(35)20-33(32)41-2)22-38(28-16-12-24(13-17-28)18-23-10-14-27(36)15-11-23)34(39)9-5-6-25-21-37-31-8-4-3-7-29(25)31/h3-4,7-8,19-21,23-24,27-28,37H,5-6,9-18,22,36H2,1-2H3/t23-,24-,27+,28+
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 2.30E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells

Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))		BDBM50217696
PNG
(CHEMBL394074 | N-(2-bromo-4,5-dimethoxybenzyl)-N-(...)
Show SMILES COc1cc(Br)c(CN([C@@H]2CC[C@H](C[C@@H]3CC[C@H](N)CC3)CC2)C(=O)CCCc2c[nH]c3ccccc23)cc1OC |wU:14.13,17.17,wD:9.8,12.12,(-.08,-7.23,;-.01,-8.89,;1.47,-9.65,;1.54,-11.32,;3.01,-12.08,;3.08,-13.72,;4.39,-11.18,;5.9,-11.87,;7.26,-10.92,;7.23,-9.37,;5.87,-8.62,;5.86,-7.06,;7.2,-6.27,;7.18,-4.73,;8.5,-3.95,;9.83,-4.72,;11.16,-3.94,;11.14,-2.4,;12.46,-1.63,;9.8,-1.65,;8.49,-2.43,;8.55,-7.03,;8.56,-8.58,;8.6,-11.67,;8.63,-13.22,;9.93,-10.88,;11.27,-11.61,;12.59,-10.84,;13.91,-11.6,;15.32,-10.94,;16.38,-12.05,;15.62,-13.39,;16.11,-14.84,;15.11,-15.99,;13.61,-15.69,;13.12,-14.24,;14.12,-13.09,;4.33,-9.53,;2.86,-8.76,;2.79,-7.1,;1.33,-6.33,)|
Show InChI InChI=1S/C34H46BrN3O3/c1-40-32-19-26(30(35)20-33(32)41-2)22-38(28-16-12-24(13-17-28)18-23-10-14-27(36)15-11-23)34(39)9-5-6-25-21-37-31-8-4-3-7-29(25)31/h3-4,7-8,19-21,23-24,27-28,37H,5-6,9-18,22,36H2,1-2H3/t23-,24-,27+,28+
UniProtKB/SwissProt

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UniChem

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PubMed
 6.90E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells

Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))		BDBM50217696
PNG
(CHEMBL394074 | N-(2-bromo-4,5-dimethoxybenzyl)-N-(...)
Show SMILES COc1cc(Br)c(CN([C@@H]2CC[C@H](C[C@@H]3CC[C@H](N)CC3)CC2)C(=O)CCCc2c[nH]c3ccccc23)cc1OC |wU:14.13,17.17,wD:9.8,12.12,(-.08,-7.23,;-.01,-8.89,;1.47,-9.65,;1.54,-11.32,;3.01,-12.08,;3.08,-13.72,;4.39,-11.18,;5.9,-11.87,;7.26,-10.92,;7.23,-9.37,;5.87,-8.62,;5.86,-7.06,;7.2,-6.27,;7.18,-4.73,;8.5,-3.95,;9.83,-4.72,;11.16,-3.94,;11.14,-2.4,;12.46,-1.63,;9.8,-1.65,;8.49,-2.43,;8.55,-7.03,;8.56,-8.58,;8.6,-11.67,;8.63,-13.22,;9.93,-10.88,;11.27,-11.61,;12.59,-10.84,;13.91,-11.6,;15.32,-10.94,;16.38,-12.05,;15.62,-13.39,;16.11,-14.84,;15.11,-15.99,;13.61,-15.69,;13.12,-14.24,;14.12,-13.09,;4.33,-9.53,;2.86,-8.76,;2.79,-7.1,;1.33,-6.33,)|
Show InChI InChI=1S/C34H46BrN3O3/c1-40-32-19-26(30(35)20-33(32)41-2)22-38(28-16-12-24(13-17-28)18-23-10-14-27(36)15-11-23)34(39)9-5-6-25-21-37-31-8-4-3-7-29(25)31/h3-4,7-8,19-21,23-24,27-28,37H,5-6,9-18,22,36H2,1-2H3/t23-,24-,27+,28+
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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PC cid
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UniChem

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Article
PubMed
 7.80E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells

Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Homo sapiens (Human))		BDBM50217696
PNG
(CHEMBL394074 | N-(2-bromo-4,5-dimethoxybenzyl)-N-(...)
Show SMILES COc1cc(Br)c(CN([C@@H]2CC[C@H](C[C@@H]3CC[C@H](N)CC3)CC2)C(=O)CCCc2c[nH]c3ccccc23)cc1OC |wU:14.13,17.17,wD:9.8,12.12,(-.08,-7.23,;-.01,-8.89,;1.47,-9.65,;1.54,-11.32,;3.01,-12.08,;3.08,-13.72,;4.39,-11.18,;5.9,-11.87,;7.26,-10.92,;7.23,-9.37,;5.87,-8.62,;5.86,-7.06,;7.2,-6.27,;7.18,-4.73,;8.5,-3.95,;9.83,-4.72,;11.16,-3.94,;11.14,-2.4,;12.46,-1.63,;9.8,-1.65,;8.49,-2.43,;8.55,-7.03,;8.56,-8.58,;8.6,-11.67,;8.63,-13.22,;9.93,-10.88,;11.27,-11.61,;12.59,-10.84,;13.91,-11.6,;15.32,-10.94,;16.38,-12.05,;15.62,-13.39,;16.11,-14.84,;15.11,-15.99,;13.61,-15.69,;13.12,-14.24,;14.12,-13.09,;4.33,-9.53,;2.86,-8.76,;2.79,-7.1,;1.33,-6.33,)|
Show InChI InChI=1S/C34H46BrN3O3/c1-40-32-19-26(30(35)20-33(32)41-2)22-38(28-16-12-24(13-17-28)18-23-10-14-27(36)15-11-23)34(39)9-5-6-25-21-37-31-8-4-3-7-29(25)31/h3-4,7-8,19-21,23-24,27-28,37H,5-6,9-18,22,36H2,1-2H3/t23-,24-,27+,28+
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 8.10E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells

Bioorg Med Chem 15: 5787-810 (2007)


Article DOI: 10.1016/j.bmc.2007.06.003
BindingDB Entry DOI: 10.7270/Q2X066Q5
More data for this
Ligand-Target Pair