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BDBM50060082 2-({2-[(S)-3-(4-Hydroxy-2,6-dimethyl-phenyl)-2-methylamino-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carbonyl}-amino)-propionic acid::CHEMBL2370386

SMILES: C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)N(C)C)C(O)=O

InChI Key: InChIKey=BLDGRRAWEZASPT-RTFZILSDSA-N

Data: 2 KI  2 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 = 50060082   
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)
BDBM50060082
PNG
(2-({2-[(S)-3-(4-Hydroxy-2,6-dimethyl-phenyl)-2-met...)
Show SMILES C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)N(C)C)C(O)=O
Show InChI InChI=1S/C26H33N3O5/c1-15-10-20(30)11-16(2)21(15)13-23(28(4)5)25(32)29-14-19-9-7-6-8-18(19)12-22(29)24(31)27-17(3)26(33)34/h6-11,17,22-23,30H,12-14H2,1-5H3,(H,27,31)(H,33,34)/t17-,22-,23-/m0/s1
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Article
PubMed
n/an/an/a 0.251n/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
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50060082
PNG
(2-({2-[(S)-3-(4-Hydroxy-2,6-dimethyl-phenyl)-2-met...)
Show SMILES C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)N(C)C)C(O)=O
Show InChI InChI=1S/C26H33N3O5/c1-15-10-20(30)11-16(2)21(15)13-23(28(4)5)25(32)29-14-19-9-7-6-8-18(19)12-22(29)24(31)27-17(3)26(33)34/h6-11,17,22-23,30H,12-14H2,1-5H3,(H,27,31)(H,33,34)/t17-,22-,23-/m0/s1
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PubMed
0.136n/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))
BDBM50060082
PNG
(2-({2-[(S)-3-(4-Hydroxy-2,6-dimethyl-phenyl)-2-met...)
Show SMILES C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)N(C)C)C(O)=O
Show InChI InChI=1S/C26H33N3O5/c1-15-10-20(30)11-16(2)21(15)13-23(28(4)5)25(32)29-14-19-9-7-6-8-18(19)12-22(29)24(31)27-17(3)26(33)34/h6-11,17,22-23,30H,12-14H2,1-5H3,(H,27,31)(H,33,34)/t17-,22-,23-/m0/s1
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PubMed
5.85E+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)
BDBM50060082
PNG
(2-({2-[(S)-3-(4-Hydroxy-2,6-dimethyl-phenyl)-2-met...)
Show SMILES C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)N(C)C)C(O)=O
Show InChI InChI=1S/C26H33N3O5/c1-15-10-20(30)11-16(2)21(15)13-23(28(4)5)25(32)29-14-19-9-7-6-8-18(19)12-22(29)24(31)27-17(3)26(33)34/h6-11,17,22-23,30H,12-14H2,1-5H3,(H,27,31)(H,33,34)/t17-,22-,23-/m0/s1
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UniChem

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Article
PubMed
n/an/an/a 1.59E+3n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity against Opioid receptor mu 1 iin a 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