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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Mu-type opioid receptor' and Ligand = 'BDBM50001089'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001089
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)\C=C/CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C |c:17|
Show InChI InChI=1S/C34H46N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-14,16-17,23,26-28,39H,15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/b14-11-/t23?,26-,27+,28+/m0/s1
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PC cid
PC sid
UniChem

Similars

PubMed
32n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay


J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001089
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)\C=C/CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C |c:17|
Show InChI InChI=1S/C34H46N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-14,16-17,23,26-28,39H,15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/b14-11-/t23?,26-,27+,28+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
32n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Dissociation rate constant of compound for mutant T46S Escherichia coli dihydrofolate reductase


J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair