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PubMed code 1648140

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
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
Sigma


(HUMAN)
BDBM50006990
PNG
(CHEMBL299499 | N-Adamantan-1-yl-N'-(4-iodo-phenyl)...)
Show SMILES NC(Nc1ccc(I)cc1)=NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C17H22IN3/c18-14-1-3-15(4-2-14)20-16(19)21-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H3,19,20,21)
PDB

UniProtKB/SwissProt

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CHEMBL
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PC sid
UniChem

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PubMed
n/an/a 2.80n/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma opioid receptor of homogenized guinea pig whole brain


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50006986
PNG
(CHEMBL442356 | N-Adamantan-1-yl-N'-(4-fluoro-2-met...)
Show SMILES Cc1cc(F)ccc1N=C(N)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C18H24FN3/c1-11-4-15(19)2-3-16(11)21-17(20)22-18-8-12-5-13(9-18)7-14(6-12)10-18/h2-4,12-14H,5-10H2,1H3,(H3,20,21,22)
PDB

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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PubMed
n/an/a 3.20n/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma opioid receptor of homogenized guinea pig whole brain


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
PDB

UniProtKB/SwissProt

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CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 5n/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma opioid receptor of homogenized guinea pig whole brain


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50006991
PNG
(CHEMBL55970 | N-Adamantan-1-yl-N'-(2-iodo-phenyl)-...)
Show SMILES NC(NC12CC3CC(CC(C3)C1)C2)=Nc1ccccc1I
Show InChI InChI=1S/C17H22IN3/c18-14-3-1-2-4-15(14)20-16(19)21-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H3,19,20,21)
PDB

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Patents


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PubMed
n/an/a 6.20n/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma opioid receptor of homogenized guinea pig whole brain


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50006988
PNG
(CHEMBL54407 | N-Adamantan-1-yl-N'-(3-methoxy-pheny...)
Show SMILES COc1cccc(NC(N)=NC23CC4CC(CC(C4)C2)C3)c1
Show InChI InChI=1S/C18H25N3O/c1-22-16-4-2-3-15(8-16)20-17(19)21-18-9-12-5-13(10-18)7-14(6-12)11-18/h2-4,8,12-14H,5-7,9-11H2,1H3,(H3,19,20,21)
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem

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PubMed
n/an/a 7n/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma opioid receptor of homogenized guinea pig whole brain


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50006983
PNG
(CHEMBL55873 | N-Adamantan-1-yl-N'-(4-methoxy-2-met...)
Show SMILES COc1ccc(N=C(N)NC23CC4CC(CC(C4)C2)C3)c(C)c1
Show InChI InChI=1S/C19H27N3O/c1-12-5-16(23-2)3-4-17(12)21-18(20)22-19-9-13-6-14(10-19)8-15(7-13)11-19/h3-5,13-15H,6-11H2,1-2H3,(H3,20,21,22)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 7n/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma opioid receptor of homogenized guinea pig whole brain


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50006993
PNG
(CHEMBL293059 | N-Adamantan-1-yl-N'-(2-fluoro-pheny...)
Show SMILES NC(NC12CC3CC(CC(C3)C1)C2)=Nc1ccccc1F
Show InChI InChI=1S/C17H22FN3/c18-14-3-1-2-4-15(14)20-16(19)21-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H3,19,20,21)
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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PubMed
n/an/a 8n/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma opioid receptor of homogenized guinea pig whole brain


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50006987
PNG
(CHEMBL55769 | N-Adamantan-1-yl-N'-(3-iodo-phenyl)-...)
Show SMILES NC(Nc1cccc(I)c1)=NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C17H22IN3/c18-14-2-1-3-15(7-14)20-16(19)21-17-8-11-4-12(9-17)6-13(5-11)10-17/h1-3,7,11-13H,4-6,8-10H2,(H3,19,20,21)
PDB

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 8n/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma opioid receptor of homogenized guinea pig whole brain


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50006989
PNG
(CHEMBL292450 | N-Adamantan-1-yl-N'-(4-fluoro-pheny...)
Show SMILES NC(Nc1ccc(F)cc1)=NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C17H22FN3/c18-14-1-3-15(4-2-14)20-16(19)21-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H3,19,20,21)
PDB

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 9n/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma opioid receptor of homogenized guinea pig whole brain


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50006992
PNG
(CHEMBL292668 | N-Adamantan-1-yl-N'-(4-methoxy-phen...)
Show SMILES COc1ccc(NC(N)=NC23CC4CC(CC(C4)C2)C3)cc1
Show InChI InChI=1S/C18H25N3O/c1-22-16-4-2-15(3-5-16)20-17(19)21-18-9-12-6-13(10-18)8-14(7-12)11-18/h2-5,12-14H,6-11H2,1H3,(H3,19,20,21)
PDB

UniProtKB/SwissProt

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PC sid
UniChem

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PubMed
n/an/a 10n/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma opioid receptor of homogenized guinea pig whole brain


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50006984
PNG
(CHEMBL413257 | N-Adamantan-1-yl-N'-(3-fluoro-pheny...)
Show SMILES NC(Nc1cccc(F)c1)=NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C17H22FN3/c18-14-2-1-3-15(7-14)20-16(19)21-17-8-11-4-12(9-17)6-13(5-11)10-17/h1-3,7,11-13H,4-6,8-10H2,(H3,19,20,21)
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 13n/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma opioid receptor of homogenized guinea pig whole brain


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50006985
PNG
(CHEMBL301623 | N-Adamantan-1-yl-N'-(2-methoxy-phen...)
Show SMILES COc1ccccc1N=C(N)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C18H25N3O/c1-22-16-5-3-2-4-15(16)20-17(19)21-18-9-12-6-13(10-18)8-14(7-12)11-18/h2-5,12-14H,6-11H2,1H3,(H3,19,20,21)
PDB

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 17n/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma opioid receptor of homogenized guinea pig whole brain


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM81982
PNG
(CAS_97-39-2 | DITOLYLGUANIDINE | DTG | Di-o-tolylg...)
Show SMILES Cc1ccccc1NC(N)=Nc1ccccc1C
Show InChI InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem

Patents


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PubMed
n/an/a 28n/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma opioid receptor of homogenized guinea pig whole brain


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM81924
PNG
((R)-3-(1-Propyl-piperidin-3-yl)-phenol | 3PPP(+/-)...)
Show SMILES CCCN1CCCC(C1)c1cccc(O)c1
Show InChI InChI=1S/C14H21NO/c1-2-8-15-9-4-6-13(11-15)12-5-3-7-14(16)10-12/h3,5,7,10,13,16H,2,4,6,8-9,11H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem

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PubMed
n/an/a 76n/an/an/an/an/an/a



Institutions

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from sigma opioid receptor of homogenized guinea pig whole brain


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%