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BDBM50334995 (R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamido)-N-(2-((S)-3-(4-fluorophenyl)-1-oxo-1-(4-(N-phenylpropionamido)piperidin-1-yl)propan-2-ylamino)-2-oxoethyl)hexanamide::CHEMBL1649942

SMILES: CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(CC1)N(C(=O)CC)c1ccccc1

InChI Key: InChIKey=KUBFMPDEEMIMDT-QOEXFKEZSA-N

Data: 2 KI  2 IC50  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 7 hits for monomerid = 50334995   
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
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50334995
PNG
((R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl...)
Show SMILES CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(CC1)N(C(=O)CC)c1ccccc1
Show InChI InChI=1S/C42H55FN6O6/c1-5-7-13-36(47-40(53)35(44)25-34-27(3)22-33(50)23-28(34)4)41(54)45-26-38(51)46-37(24-29-14-16-30(43)17-15-29)42(55)48-20-18-32(19-21-48)49(39(52)6-2)31-11-9-8-10-12-31/h8-12,14-17,22-23,32,35-37,50H,5-7,13,18-21,24-26,44H2,1-4H3,(H,45,54)(H,46,51)(H,47,53)/t35-,36+,37-/m0/s1
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Article
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n/an/a 0.260n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction


J Med Chem 54: 382-6 (2011)


Article DOI: 10.1021/jm100982d
BindingDB Entry DOI: 10.7270/Q2N29XWF
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50334995
PNG
((R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl...)
Show SMILES CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(CC1)N(C(=O)CC)c1ccccc1
Show InChI InChI=1S/C42H55FN6O6/c1-5-7-13-36(47-40(53)35(44)25-34-27(3)22-33(50)23-28(34)4)41(54)45-26-38(51)46-37(24-29-14-16-30(43)17-15-29)42(55)48-20-18-32(19-21-48)49(39(52)6-2)31-11-9-8-10-12-31/h8-12,14-17,22-23,32,35-37,50H,5-7,13,18-21,24-26,44H2,1-4H3,(H,45,54)(H,46,51)(H,47,53)/t35-,36+,37-/m0/s1
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n/an/a 0.370n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction


J Med Chem 54: 382-6 (2011)


Article DOI: 10.1021/jm100982d
BindingDB Entry DOI: 10.7270/Q2N29XWF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50334995
PNG
((R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl...)
Show SMILES CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(CC1)N(C(=O)CC)c1ccccc1
Show InChI InChI=1S/C42H55FN6O6/c1-5-7-13-36(47-40(53)35(44)25-34-27(3)22-33(50)23-28(34)4)41(54)45-26-38(51)46-37(24-29-14-16-30(43)17-15-29)42(55)48-20-18-32(19-21-48)49(39(52)6-2)31-11-9-8-10-12-31/h8-12,14-17,22-23,32,35-37,50H,5-7,13,18-21,24-26,44H2,1-4H3,(H,45,54)(H,46,51)(H,47,53)/t35-,36+,37-/m0/s1
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n/an/an/an/a 0.290n/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 54: 382-6 (2011)


Article DOI: 10.1021/jm100982d
BindingDB Entry DOI: 10.7270/Q2N29XWF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50334995
PNG
((R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl...)
Show SMILES CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(CC1)N(C(=O)CC)c1ccccc1
Show InChI InChI=1S/C42H55FN6O6/c1-5-7-13-36(47-40(53)35(44)25-34-27(3)22-33(50)23-28(34)4)41(54)45-26-38(51)46-37(24-29-14-16-30(43)17-15-29)42(55)48-20-18-32(19-21-48)49(39(52)6-2)31-11-9-8-10-12-31/h8-12,14-17,22-23,32,35-37,50H,5-7,13,18-21,24-26,44H2,1-4H3,(H,45,54)(H,46,51)(H,47,53)/t35-,36+,37-/m0/s1
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n/an/an/an/a 0.290n/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 54: 382-6 (2011)


Article DOI: 10.1021/jm100982d
BindingDB Entry DOI: 10.7270/Q2N29XWF
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50334995
PNG
((R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl...)
Show SMILES CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(CC1)N(C(=O)CC)c1ccccc1
Show InChI InChI=1S/C42H55FN6O6/c1-5-7-13-36(47-40(53)35(44)25-34-27(3)22-33(50)23-28(34)4)41(54)45-26-38(51)46-37(24-29-14-16-30(43)17-15-29)42(55)48-20-18-32(19-21-48)49(39(52)6-2)31-11-9-8-10-12-31/h8-12,14-17,22-23,32,35-37,50H,5-7,13,18-21,24-26,44H2,1-4H3,(H,45,54)(H,46,51)(H,47,53)/t35-,36+,37-/m0/s1
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n/an/an/an/a 0.0700n/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 54: 382-6 (2011)


Article DOI: 10.1021/jm100982d
BindingDB Entry DOI: 10.7270/Q2N29XWF
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50334995
PNG
((R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl...)
Show SMILES CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(CC1)N(C(=O)CC)c1ccccc1
Show InChI InChI=1S/C42H55FN6O6/c1-5-7-13-36(47-40(53)35(44)25-34-27(3)22-33(50)23-28(34)4)41(54)45-26-38(51)46-37(24-29-14-16-30(43)17-15-29)42(55)48-20-18-32(19-21-48)49(39(52)6-2)31-11-9-8-10-12-31/h8-12,14-17,22-23,32,35-37,50H,5-7,13,18-21,24-26,44H2,1-4H3,(H,45,54)(H,46,51)(H,47,53)/t35-,36+,37-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells


J Med Chem 54: 382-6 (2011)


Article DOI: 10.1021/jm100982d
BindingDB Entry DOI: 10.7270/Q2N29XWF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50334995
PNG
((R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl...)
Show SMILES CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(CC1)N(C(=O)CC)c1ccccc1
Show InChI InChI=1S/C42H55FN6O6/c1-5-7-13-36(47-40(53)35(44)25-34-27(3)22-33(50)23-28(34)4)41(54)45-26-38(51)46-37(24-29-14-16-30(43)17-15-29)42(55)48-20-18-32(19-21-48)49(39(52)6-2)31-11-9-8-10-12-31/h8-12,14-17,22-23,32,35-37,50H,5-7,13,18-21,24-26,44H2,1-4H3,(H,45,54)(H,46,51)(H,47,53)/t35-,36+,37-/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells


J Med Chem 54: 382-6 (2011)


Article DOI: 10.1021/jm100982d
BindingDB Entry DOI: 10.7270/Q2N29XWF
More data for this
Ligand-Target Pair