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BDBM50018638 12-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-2-(4-nitro-benzyl)-3,7,13-trioxo-1,4,8triaza-cyclotridecane-5-carboxylic acid amide::CHEMBL303418

SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccc(cc2)[N+]([O-])=O)NC1=O)C(N)=O

InChI Key: InChIKey=YHLQBUMFTKANHO-LRSLUSHPSA-N

Data: 2 KI  2 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50018638   
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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50018638
PNG
(12-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-2...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccc(cc2)[N+]([O-])=O)NC1=O)C(N)=O
Show InChI InChI=1S/C27H33N7O8/c28-19(12-15-5-9-18(35)10-6-15)25(38)31-20-2-1-11-30-23(36)14-21(24(29)37)32-27(40)22(33-26(20)39)13-16-3-7-17(8-4-16)34(41)42/h3-10,19-22,35H,1-2,11-14,28H2,(H2,29,37)(H,30,36)(H,31,38)(H,32,40)(H,33,39)/t19-,20+,21-,22-/m0/s1
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Article
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273n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 in rat brain membrane using [3H]-DAGO as radioligand


J Med Chem 30: 2094-9 (1987)


Article DOI: 10.1021/jm00394a027
BindingDB Entry DOI: 10.7270/Q2416W24
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50018638
PNG
(12-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-2...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccc(cc2)[N+]([O-])=O)NC1=O)C(N)=O
Show InChI InChI=1S/C27H33N7O8/c28-19(12-15-5-9-18(35)10-6-15)25(38)31-20-2-1-11-30-23(36)14-21(24(29)37)32-27(40)22(33-26(20)39)13-16-3-7-17(8-4-16)34(41)42/h3-10,19-22,35H,1-2,11-14,28H2,(H2,29,37)(H,30,36)(H,31,38)(H,32,40)(H,33,39)/t19-,20+,21-,22-/m0/s1
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5.06E+3n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DSLET binding to rat brain membrane Opioid receptor delta 1


J Med Chem 30: 2094-9 (1987)


Article DOI: 10.1021/jm00394a027
BindingDB Entry DOI: 10.7270/Q2416W24
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50018638
PNG
(12-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-2...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccc(cc2)[N+]([O-])=O)NC1=O)C(N)=O
Show InChI InChI=1S/C27H33N7O8/c28-19(12-15-5-9-18(35)10-6-15)25(38)31-20-2-1-11-30-23(36)14-21(24(29)37)32-27(40)22(33-26(20)39)13-16-3-7-17(8-4-16)34(41)42/h3-10,19-22,35H,1-2,11-14,28H2,(H2,29,37)(H,30,36)(H,31,38)(H,32,40)(H,33,39)/t19-,20+,21-,22-/m0/s1
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PubMed
n/an/a 2.34E+3n/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Inhibitory activity towards electrically induced contractions in guinea pig ileum expressing Opioid receptor mu 1


J Med Chem 30: 2094-9 (1987)


Article DOI: 10.1021/jm00394a027
BindingDB Entry DOI: 10.7270/Q2416W24
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50018638
PNG
(12-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-2...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccc(cc2)[N+]([O-])=O)NC1=O)C(N)=O
Show InChI InChI=1S/C27H33N7O8/c28-19(12-15-5-9-18(35)10-6-15)25(38)31-20-2-1-11-30-23(36)14-21(24(29)37)32-27(40)22(33-26(20)39)13-16-3-7-17(8-4-16)34(41)42/h3-10,19-22,35H,1-2,11-14,28H2,(H2,29,37)(H,30,36)(H,31,38)(H,32,40)(H,33,39)/t19-,20+,21-,22-/m0/s1
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Inhibitory activity towards electrically induced contractions in mouse vas deferens expressing delta opioid receptor


J Med Chem 30: 2094-9 (1987)


Article DOI: 10.1021/jm00394a027
BindingDB Entry DOI: 10.7270/Q2416W24
More data for this
Ligand-Target Pair