BindingDB logo
myBDB logout

BDBM50060075 2-({2-[(S)-2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carbonyl}-amino)-propionic acid::CHEMBL2370388

SMILES: CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(O)=O

InChI Key: InChIKey=NETWGENZKBHHIR-SSKFGXFMSA-N

Data: 2 KI  1 IC50  1 Kd

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 4 hits for monomerid = 50060075   
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))
BDBM50060075
PNG
(2-({2-[(S)-2-Amino-3-(4-hydroxy-2,6-dimethyl-pheny...)
Show SMILES CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C25H31N3O5/c1-14-9-19(29)10-15(2)20(14)12-21(26-4)24(31)28-13-18-8-6-5-7-17(18)11-22(28)23(30)27-16(3)25(32)33/h5-10,16,21-22,26,29H,11-13H2,1-4H3,(H,27,30)(H,32,33)/t16-,21-,22-/m0/s1
PDB

Reactome pathway
KEGG

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.285n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor delta 1 by displacement of [3H]- DPDPE


J Med Chem 40: 3100-8 (1997)


Article DOI: 10.1021/jm9607663
BindingDB Entry DOI: 10.7270/Q2TD9Z1N
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50060075
PNG
(2-({2-[(S)-2-Amino-3-(4-hydroxy-2,6-dimethyl-pheny...)
Show SMILES CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C25H31N3O5/c1-14-9-19(29)10-15(2)20(14)12-21(26-4)24(31)28-13-18-8-6-5-7-17(18)11-22(28)23(30)27-16(3)25(32)33/h5-10,16,21-22,26,29H,11-13H2,1-4H3,(H,27,30)(H,32,33)/t16-,21-,22-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5.81E+3n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor mu 1 by displacement of [3H]- DAGO


J Med Chem 40: 3100-8 (1997)


Article DOI: 10.1021/jm9607663
BindingDB Entry DOI: 10.7270/Q2TD9Z1N
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50060075
PNG
(2-({2-[(S)-2-Amino-3-(4-hydroxy-2,6-dimethyl-pheny...)
Show SMILES CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C25H31N3O5/c1-14-9-19(29)10-15(2)20(14)12-21(26-4)24(31)28-13-18-8-6-5-7-17(18)11-22(28)23(30)27-16(3)25(32)33/h5-10,16,21-22,26,29H,11-13H2,1-4H3,(H,27,30)(H,32,33)/t16-,21-,22-/m0/s1
UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Inhibitory activity against Opioid receptor mu 1 in an in vitro guinea pig ileum assay


J Med Chem 40: 3100-8 (1997)


Article DOI: 10.1021/jm9607663
BindingDB Entry DOI: 10.7270/Q2TD9Z1N
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50060075
PNG
(2-({2-[(S)-2-Amino-3-(4-hydroxy-2,6-dimethyl-pheny...)
Show SMILES CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C25H31N3O5/c1-14-9-19(29)10-15(2)20(14)12-21(26-4)24(31)28-13-18-8-6-5-7-17(18)11-22(28)23(30)27-16(3)25(32)33/h5-10,16,21-22,26,29H,11-13H2,1-4H3,(H,27,30)(H,32,33)/t16-,21-,22-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 1.60n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity against Opioid receptor delta 1 in mouse vas deferens assay


J Med Chem 40: 3100-8 (1997)


Article DOI: 10.1021/jm9607663
BindingDB Entry DOI: 10.7270/Q2TD9Z1N
More data for this
Ligand-Target Pair