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BDBM50000804 13-[2-Amino-3-(4-hydroxy-3-nitro-phenyl)-propionylamino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triaza-cyclotetradecane-4-carboxylic acid::CHEMBL412569

SMILES: CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c(c2)[N+]([O-])=O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O

InChI Key: InChIKey=OJUQGPYQUAXREA-WJNSRDFLSA-N

Data: 5 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 5 hits for monomerid = 50000804   
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
Delta-type opioid receptor


(MOUSE)
BDBM50000804
PNG
(13-[2-Amino-3-(4-hydroxy-3-nitro-phenyl)-propionyl...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c(c2)[N+]([O-])=O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C30H38N6O9S2/c1-29(2)23(34-25(39)18(31)12-17-10-11-21(37)20(14-17)36(44)45)27(41)32-15-22(38)33-19(13-16-8-6-5-7-9-16)26(40)35-24(28(42)43)30(3,4)47-46-29/h5-11,14,18-19,23-24,37H,12-13,15,31H2,1-4H3,(H,32,41)(H,33,38)(H,34,39)(H,35,40)(H,42,43)/t18-,19-,23-,24-/m0/s1
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Article
PubMed
n/an/a 1.01E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory potency against opioid receptor delta of Mouse vas deferens


J Med Chem 35: 2384-91 (1992)


Article DOI: 10.1021/jm00091a006
BindingDB Entry DOI: 10.7270/Q2DF6Q4K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50000804
PNG
(13-[2-Amino-3-(4-hydroxy-3-nitro-phenyl)-propionyl...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c(c2)[N+]([O-])=O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C30H38N6O9S2/c1-29(2)23(34-25(39)18(31)12-17-10-11-21(37)20(14-17)36(44)45)27(41)32-15-22(38)33-19(13-16-8-6-5-7-9-16)26(40)35-24(28(42)43)30(3,4)47-46-29/h5-11,14,18-19,23-24,37H,12-13,15,31H2,1-4H3,(H,32,41)(H,33,38)(H,34,39)(H,35,40)(H,42,43)/t18-,19-,23-,24-/m0/s1
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n/an/a 9.00E+4n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory potency against opioid receptor delta of Guinea pig ileum


J Med Chem 35: 2384-91 (1992)


Article DOI: 10.1021/jm00091a006
BindingDB Entry DOI: 10.7270/Q2DF6Q4K
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50000804
PNG
(13-[2-Amino-3-(4-hydroxy-3-nitro-phenyl)-propionyl...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c(c2)[N+]([O-])=O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C30H38N6O9S2/c1-29(2)23(34-25(39)18(31)12-17-10-11-21(37)20(14-17)36(44)45)27(41)32-15-22(38)33-19(13-16-8-6-5-7-9-16)26(40)35-24(28(42)43)30(3,4)47-46-29/h5-11,14,18-19,23-24,37H,12-13,15,31H2,1-4H3,(H,32,41)(H,33,38)(H,34,39)(H,35,40)(H,42,43)/t18-,19-,23-,24-/m0/s1
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n/an/a 720n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity in comparison with [3H]- DPDPE (opioid receptor delta selective ligand)


J Med Chem 35: 2384-91 (1992)


Article DOI: 10.1021/jm00091a006
BindingDB Entry DOI: 10.7270/Q2DF6Q4K
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50000804
PNG
(13-[2-Amino-3-(4-hydroxy-3-nitro-phenyl)-propionyl...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c(c2)[N+]([O-])=O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C30H38N6O9S2/c1-29(2)23(34-25(39)18(31)12-17-10-11-21(37)20(14-17)36(44)45)27(41)32-15-22(38)33-19(13-16-8-6-5-7-9-16)26(40)35-24(28(42)43)30(3,4)47-46-29/h5-11,14,18-19,23-24,37H,12-13,15,31H2,1-4H3,(H,32,41)(H,33,38)(H,34,39)(H,35,40)(H,42,43)/t18-,19-,23-,24-/m0/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]- CTOP (opioid receptor mu selective ligand)


J Med Chem 35: 2384-91 (1992)


Article DOI: 10.1021/jm00091a006
BindingDB Entry DOI: 10.7270/Q2DF6Q4K
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50000804
PNG
(13-[2-Amino-3-(4-hydroxy-3-nitro-phenyl)-propionyl...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c(c2)[N+]([O-])=O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C30H38N6O9S2/c1-29(2)23(34-25(39)18(31)12-17-10-11-21(37)20(14-17)36(44)45)27(41)32-15-22(38)33-19(13-16-8-6-5-7-9-16)26(40)35-24(28(42)43)30(3,4)47-46-29/h5-11,14,18-19,23-24,37H,12-13,15,31H2,1-4H3,(H,32,41)(H,33,38)(H,34,39)(H,35,40)(H,42,43)/t18-,19-,23-,24-/m0/s1
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n/an/a 5.21E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity in comparison with [3H]- DPDPE (opioid receptor delta selective ligand)


J Med Chem 35: 2384-91 (1992)


Article DOI: 10.1021/jm00091a006
BindingDB Entry DOI: 10.7270/Q2DF6Q4K
More data for this
Ligand-Target Pair