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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50049220   
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
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236864
PNG
(CHEMBL4096473)
Show SMILES [H][C@]12CCC[C@H](N(C)C)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.160n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL


Assay Description
Inhibition of high affinity uptake of [3H]DA using rat nerve endings obtained from brain regions enriched in DAT.


J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50130757
PNG
(CHEMBL3634516)
Show SMILES [H][C@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1/C22H29Cl2N3O3/c1-30-22(29)26-11-12-27(20(28)14-15-7-8-16(23)17(24)13-15)21-18(5-4-6-19(21)26)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3/t18-,19-,21+/s2
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.25n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236870
PNG
(CHEMBL4064380)
Show SMILES [H][C@]12CCC[C@H](N3CC[C@H](O)C3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(c(Cl)c1)C(F)(F)F |r|
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.270n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236871
PNG
(CHEMBL4069231)
Show SMILES [H][C@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.350n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236865
PNG
(CHEMBL4095192)
Show SMILES [H][C@]12CCC[C@H](N3CC[C@H](O)C3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
PDB

UniProtKB/SwissProt

B.MOAD
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PC sid
UniChem

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Article
PubMed
0.450n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236874
PNG
(CHEMBL4072961)
Show SMILES [H][C@]12CCC[C@H](N3CC[C@H](F)C3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(F)c(Cl)c1 |r|
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.560n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL


Assay Description
Displacement of [3H]NE from Norepinephrine transporter of rat brain


J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236868
PNG
(CHEMBL4091184)
Show SMILES [H][C@]12CCC[C@H](N3CC[C@H](O)C3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)cc1 |r|
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.650n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35248 from dopamine transporter (DAT) of rat striatal membrane


J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236872
PNG
(CHEMBL4072972)
Show SMILES [H][C@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2CC(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.700n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236866
PNG
(CHEMBL4061582)
Show SMILES [H][C@]12CCC[C@H](N3CC[C@H](O)C3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(F)c(Cl)c1 |r|
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.820n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236873
PNG
(CHEMBL4099840)
Show SMILES [H][C@]12CCC[C@H](N3CC[C@@H](O)C3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
1.30n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL


Assay Description
Displacement of [3H]5-HT from serotonin transporter of rat brain


J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236869
PNG
(CHEMBL4092100)
Show SMILES [H][C@]12CCC[C@H](N3CC[C@H](O)C3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1cccc(Cl)c1 |r|
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
1.70n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL


Assay Description
Displacement of [3H]NE from Norepinephrine transporter of rat brain


J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair