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BDBM50108919 2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid [2-(1H-benzoimidazol-2-yl)-ethyl]-amide

SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCc1nc2ccccc2[nH]1

InChI Key: InChIKey=DANFDLDCLSODGV-BXXZMZEQSA-N

Data: 4 KI  1 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 = 50108919   
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))
BDBM50108919
PNG
(2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propi...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C30H33N5O3/c1-18-13-22(36)14-19(2)23(18)16-24(31)30(38)35-17-21-8-4-3-7-20(21)15-27(35)29(37)32-12-11-28-33-25-9-5-6-10-26(25)34-28/h3-10,13-14,24,27,36H,11-12,15-17,31H2,1-2H3,(H,32,37)(H,33,34)/t24-,27?/m0/s1
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Article
PubMed
0.0670n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain P2 synaptosomes


J Med Chem 45: 5556-63 (2002)


Article DOI: 10.1021/jm020336e
BindingDB Entry DOI: 10.7270/Q2BR8SWH
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50108919
PNG
(2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propi...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C30H33N5O3/c1-18-13-22(36)14-19(2)23(18)16-24(31)30(38)35-17-21-8-4-3-7-20(21)15-27(35)29(37)32-12-11-28-33-25-9-5-6-10-26(25)34-28/h3-10,13-14,24,27,36H,11-12,15-17,31H2,1-2H3,(H,32,37)(H,33,34)/t24-,27?/m0/s1
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0.0670n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synaptosome) assay


J Med Chem 45: 713-20 (2002)


Article DOI: 10.1021/jm010449i
BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50108919
PNG
(2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propi...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C30H33N5O3/c1-18-13-22(36)14-19(2)23(18)16-24(31)30(38)35-17-21-8-4-3-7-20(21)15-27(35)29(37)32-12-11-28-33-25-9-5-6-10-26(25)34-28/h3-10,13-14,24,27,36H,11-12,15-17,31H2,1-2H3,(H,32,37)(H,33,34)/t24-,27?/m0/s1
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5.49n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1


J Med Chem 45: 713-20 (2002)


Article DOI: 10.1021/jm010449i
BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50108919
PNG
(2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propi...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C30H33N5O3/c1-18-13-22(36)14-19(2)23(18)16-24(31)30(38)35-17-21-8-4-3-7-20(21)15-27(35)29(37)32-12-11-28-33-25-9-5-6-10-26(25)34-28/h3-10,13-14,24,27,36H,11-12,15-17,31H2,1-2H3,(H,32,37)(H,33,34)/t24-,27?/m0/s1
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5.49n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of [3H]DAGO binding to Opioid receptor mu 1 of rat brain P2 synaptosomes


J Med Chem 45: 5556-63 (2002)


Article DOI: 10.1021/jm020336e
BindingDB Entry DOI: 10.7270/Q2BR8SWH
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50108919
PNG
(2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propi...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C30H33N5O3/c1-18-13-22(36)14-19(2)23(18)16-24(31)30(38)35-17-21-8-4-3-7-20(21)15-27(35)29(37)32-12-11-28-33-25-9-5-6-10-26(25)34-28/h3-10,13-14,24,27,36H,11-12,15-17,31H2,1-2H3,(H,32,37)(H,33,34)/t24-,27?/m0/s1
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PubMed
n/an/a 108n/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against electrically evoked contractions of guinea pig ileum (GPI)


J Med Chem 45: 5556-63 (2002)


Article DOI: 10.1021/jm020336e
BindingDB Entry DOI: 10.7270/Q2BR8SWH
More data for this
Ligand-Target Pair