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BDBM50453050 CHEMBL2115466

SMILES: [H][C@@]1(NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](NC1=O)C(O)=O)[C@@H](C)c1ccc(cc1)[N+]([O-])=O

InChI Key: InChIKey=YOHHACNTFXDZSG-NAACQRFPSA-N

Data: 2 KI  4 IC50

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 = 50453050   
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))
BDBM50453050
PNG
(CHEMBL2115466)
Show SMILES C[C@H]([C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](NC1=O)C(O)=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C31H40N6O9S2/c1-16(18-8-10-19(11-9-18)37(45)46)23-27(41)36-25(29(43)44)31(4,5)48-47-30(2,3)24(28(42)33-15-22(39)34-23)35-26(40)21(32)14-17-6-12-20(38)13-7-17/h6-13,16,21,23-25,38H,14-15,32H2,1-5H3,(H,33,42)(H,34,39)(H,35,40)(H,36,41)(H,43,44)/t16-,21-,23+,24+,25+/m0/s1
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180n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity measured against [3H]DPDPE (Opioid receptor delta 1 ligand) in rat brain using radioreceptor binding assays.


J Med Chem 34: 1823-30 (1991)


Article DOI: 10.1021/jm00110a010
BindingDB Entry DOI: 10.7270/Q21N81QB
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50453050
PNG
(CHEMBL2115466)
Show SMILES C[C@H]([C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](NC1=O)C(O)=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C31H40N6O9S2/c1-16(18-8-10-19(11-9-18)37(45)46)23-27(41)36-25(29(43)44)31(4,5)48-47-30(2,3)24(28(42)33-15-22(39)34-23)35-26(40)21(32)14-17-6-12-20(38)13-7-17/h6-13,16,21,23-25,38H,14-15,32H2,1-5H3,(H,33,42)(H,34,39)(H,35,40)(H,36,41)(H,43,44)/t16-,21-,23+,24+,25+/m0/s1
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240n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity measured against [3H]CTOP (Opioid receptor mu 1) in rat brain using radioreceptor binding assays.


J Med Chem 34: 1823-30 (1991)


Article DOI: 10.1021/jm00110a010
BindingDB Entry DOI: 10.7270/Q21N81QB
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50453050
PNG
(CHEMBL2115466)
Show SMILES C[C@H]([C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](NC1=O)C(O)=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C31H40N6O9S2/c1-16(18-8-10-19(11-9-18)37(45)46)23-27(41)36-25(29(43)44)31(4,5)48-47-30(2,3)24(28(42)33-15-22(39)34-23)35-26(40)21(32)14-17-6-12-20(38)13-7-17/h6-13,16,21,23-25,38H,14-15,32H2,1-5H3,(H,33,42)(H,34,39)(H,35,40)(H,36,41)(H,43,44)/t16-,21-,23+,24+,25+/m0/s1
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n/an/a 1.79E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibitory activity measured against Opioid receptor delta 1 using mouse vas deference assay (MVD).


J Med Chem 34: 1823-30 (1991)


Article DOI: 10.1021/jm00110a010
BindingDB Entry DOI: 10.7270/Q21N81QB
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50453050
PNG
(CHEMBL2115466)
Show SMILES C[C@H]([C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](NC1=O)C(O)=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C31H40N6O9S2/c1-16(18-8-10-19(11-9-18)37(45)46)23-27(41)36-25(29(43)44)31(4,5)48-47-30(2,3)24(28(42)33-15-22(39)34-23)35-26(40)21(32)14-17-6-12-20(38)13-7-17/h6-13,16,21,23-25,38H,14-15,32H2,1-5H3,(H,33,42)(H,34,39)(H,35,40)(H,36,41)(H,43,44)/t16-,21-,23+,24+,25+/m0/s1
UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.23E+4n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibitory activity measured against Opioid receptor mu 1 using guinea pig ileum assay (GPI).


J Med Chem 34: 1823-30 (1991)


Article DOI: 10.1021/jm00110a010
BindingDB Entry DOI: 10.7270/Q21N81QB
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50453050
PNG
(CHEMBL2115466)
Show SMILES C[C@H]([C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](NC1=O)C(O)=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C31H40N6O9S2/c1-16(18-8-10-19(11-9-18)37(45)46)23-27(41)36-25(29(43)44)31(4,5)48-47-30(2,3)24(28(42)33-15-22(39)34-23)35-26(40)21(32)14-17-6-12-20(38)13-7-17/h6-13,16,21,23-25,38H,14-15,32H2,1-5H3,(H,33,42)(H,34,39)(H,35,40)(H,36,41)(H,43,44)/t16-,21-,23+,24+,25+/m0/s1
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Article
PubMed
n/an/a 1.02E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibitory activity measured against [3H]CTOP (Opioid receptor mu 1) in rat brain using radioreceptor binding assays.


J Med Chem 34: 1823-30 (1991)


Article DOI: 10.1021/jm00110a010
BindingDB Entry DOI: 10.7270/Q21N81QB
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50453050
PNG
(CHEMBL2115466)
Show SMILES C[C@H]([C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](NC1=O)C(O)=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C31H40N6O9S2/c1-16(18-8-10-19(11-9-18)37(45)46)23-27(41)36-25(29(43)44)31(4,5)48-47-30(2,3)24(28(42)33-15-22(39)34-23)35-26(40)21(32)14-17-6-12-20(38)13-7-17/h6-13,16,21,23-25,38H,14-15,32H2,1-5H3,(H,33,42)(H,34,39)(H,35,40)(H,36,41)(H,43,44)/t16-,21-,23+,24+,25+/m0/s1
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n/an/a 222n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibitory activity measured against [3H]DPDPE (Opioid receptor delta 1 ligand) in rat brain using radioreceptor binding assays.


J Med Chem 34: 1823-30 (1991)


Article DOI: 10.1021/jm00110a010
BindingDB Entry DOI: 10.7270/Q21N81QB
More data for this
Ligand-Target Pair