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BDBM50092198 CHEMBL3580743

SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccc(F)cc2F)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O

InChI Key: InChIKey=ARPMOQQOTWEYPJ-ZXTQZDLNNA-N

Data: 3 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 6 hits for monomerid = 50092198   
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
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50092198
PNG
(CHEMBL3580743)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccc(F)cc2F)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
Show InChI InChI=1/C37H43F2N7O7/c38-24-12-11-23(26(39)19-24)18-31-37(53)44-29(33(41)49)20-32(48)42-15-5-4-8-28(43-34(50)27(40)16-22-9-13-25(47)14-10-22)35(51)45-30(36(52)46-31)17-21-6-2-1-3-7-21/h1-3,6-7,9-14,19,27-31,47H,4-5,8,15-18,20,40H2,(H2,41,49)(H,42,48)(H,43,50)(H,44,53)(H,45,51)(H,46,52)/t27-,28+,29-,30-,31-/s2
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Article
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n/an/a 110n/an/an/an/an/an/a



Medical University of Lodz

Curated by ChEMBL


Assay Description
Displacement of [3H]nor-BNI from kappa opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis


ACS Med Chem Lett 6: 579-83 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00056
BindingDB Entry DOI: 10.7270/Q2FF3V3Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50092198
PNG
(CHEMBL3580743)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccc(F)cc2F)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
Show InChI InChI=1/C37H43F2N7O7/c38-24-12-11-23(26(39)19-24)18-31-37(53)44-29(33(41)49)20-32(48)42-15-5-4-8-28(43-34(50)27(40)16-22-9-13-25(47)14-10-22)35(51)45-30(36(52)46-31)17-21-6-2-1-3-7-21/h1-3,6-7,9-14,19,27-31,47H,4-5,8,15-18,20,40H2,(H2,41,49)(H,42,48)(H,43,50)(H,44,53)(H,45,51)(H,46,52)/t27-,28+,29-,30-,31-/s2
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n/an/an/an/a 6.30n/an/an/an/a



Medical University of Lodz

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant mu opioid receptor expressed in CHO cells co-expressing C-terminally modified GGalphaqi5 assessed as stimulatio...


ACS Med Chem Lett 6: 579-83 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00056
BindingDB Entry DOI: 10.7270/Q2FF3V3Z
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50092198
PNG
(CHEMBL3580743)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccc(F)cc2F)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
Show InChI InChI=1/C37H43F2N7O7/c38-24-12-11-23(26(39)19-24)18-31-37(53)44-29(33(41)49)20-32(48)42-15-5-4-8-28(43-34(50)27(40)16-22-9-13-25(47)14-10-22)35(51)45-30(36(52)46-31)17-21-6-2-1-3-7-21/h1-3,6-7,9-14,19,27-31,47H,4-5,8,15-18,20,40H2,(H2,41,49)(H,42,48)(H,43,50)(H,44,53)(H,45,51)(H,46,52)/t27-,28+,29-,30-,31-/s2
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n/an/an/an/a 126n/an/an/an/a



Medical University of Lodz

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant delta opioid receptor expressed in CHO cells co-expressing Galphaq66Di5 assessed as stimulation of calcium rele...


ACS Med Chem Lett 6: 579-83 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00056
BindingDB Entry DOI: 10.7270/Q2FF3V3Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50092198
PNG
(CHEMBL3580743)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccc(F)cc2F)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
Show InChI InChI=1/C37H43F2N7O7/c38-24-12-11-23(26(39)19-24)18-31-37(53)44-29(33(41)49)20-32(48)42-15-5-4-8-28(43-34(50)27(40)16-22-9-13-25(47)14-10-22)35(51)45-30(36(52)46-31)17-21-6-2-1-3-7-21/h1-3,6-7,9-14,19,27-31,47H,4-5,8,15-18,20,40H2,(H2,41,49)(H,42,48)(H,43,50)(H,44,53)(H,45,51)(H,46,52)/t27-,28+,29-,30-,31-/s2
PDB

UniProtKB/SwissProt

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PC cid
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UniChem

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Article
PubMed
n/an/a 0.900n/an/an/an/an/an/a



Medical University of Lodz

Curated by ChEMBL


Assay Description
Displacement of [3H]nor-BNI from kappa opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis


ACS Med Chem Lett 6: 579-83 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00056
BindingDB Entry DOI: 10.7270/Q2FF3V3Z
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50092198
PNG
(CHEMBL3580743)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccc(F)cc2F)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
Show InChI InChI=1/C37H43F2N7O7/c38-24-12-11-23(26(39)19-24)18-31-37(53)44-29(33(41)49)20-32(48)42-15-5-4-8-28(43-34(50)27(40)16-22-9-13-25(47)14-10-22)35(51)45-30(36(52)46-31)17-21-6-2-1-3-7-21/h1-3,6-7,9-14,19,27-31,47H,4-5,8,15-18,20,40H2,(H2,41,49)(H,42,48)(H,43,50)(H,44,53)(H,45,51)(H,46,52)/t27-,28+,29-,30-,31-/s2
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n/an/a 0.420n/an/an/an/an/an/a



Medical University of Lodz

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis


ACS Med Chem Lett 6: 579-83 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00056
BindingDB Entry DOI: 10.7270/Q2FF3V3Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50092198
PNG
(CHEMBL3580743)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccc(F)cc2F)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
Show InChI InChI=1/C37H43F2N7O7/c38-24-12-11-23(26(39)19-24)18-31-37(53)44-29(33(41)49)20-32(48)42-15-5-4-8-28(43-34(50)27(40)16-22-9-13-25(47)14-10-22)35(51)45-30(36(52)46-31)17-21-6-2-1-3-7-21/h1-3,6-7,9-14,19,27-31,47H,4-5,8,15-18,20,40H2,(H2,41,49)(H,42,48)(H,43,50)(H,44,53)(H,45,51)(H,46,52)/t27-,28+,29-,30-,31-/s2
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n/an/an/an/a 4.90n/an/an/an/a



Medical University of Lodz

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells co-expressing C-terminally modified Galphaqi5 assessed as stimulat...


ACS Med Chem Lett 6: 579-83 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00056
BindingDB Entry DOI: 10.7270/Q2FF3V3Z
More data for this
Ligand-Target Pair