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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 363.5
BDBM50453900

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   
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
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50453900
PNG
(CHEMBL3084866)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccccc1)c1ccc(cc1)C(C)(C)C)N2C |TLB:9:7:27:3.2|
Show InChI InChI=1S/C25H33NO/c1-25(2,3)20-12-10-19(11-13-20)24(18-8-6-5-7-9-18)27-23-16-21-14-15-22(17-23)26(21)4/h5-13,21-24H,14-17H2,1-4H3/t21-,22+,23+,24?
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PC cid
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PubMed
54n/an/an/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Affinity for rat M1 acetylcholine receptor using [3H]-AF DX 384 displacement.


J Med Chem 38: 3933-40 (1995)


BindingDB Entry DOI: 10.7270/Q20V8DF2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50453900
PNG
(CHEMBL3084866)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccccc1)c1ccc(cc1)C(C)(C)C)N2C |TLB:9:7:27:3.2|
Show InChI InChI=1S/C25H33NO/c1-25(2,3)20-12-10-19(11-13-20)24(18-8-6-5-7-9-18)27-23-16-21-14-15-22(17-23)26(21)4/h5-13,21-24H,14-17H2,1-4H3/t21-,22+,23+,24?
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PubMed
148n/an/an/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Affinity for rat M1 acetylcholine receptor using [3H]pirenzepine displacement.


J Med Chem 38: 3933-40 (1995)


BindingDB Entry DOI: 10.7270/Q20V8DF2
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50453900
PNG
(CHEMBL3084866)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccccc1)c1ccc(cc1)C(C)(C)C)N2C |TLB:9:7:27:3.2|
Show InChI InChI=1S/C25H33NO/c1-25(2,3)20-12-10-19(11-13-20)24(18-8-6-5-7-9-18)27-23-16-21-14-15-22(17-23)26(21)4/h5-13,21-24H,14-17H2,1-4H3/t21-,22+,23+,24?
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PubMed
1.92E+3n/an/an/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Affinity for rat dopamine transporter using [3H]WIN-35428 displacement.


J Med Chem 38: 3933-40 (1995)


BindingDB Entry DOI: 10.7270/Q20V8DF2
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50453900
PNG
(CHEMBL3084866)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(c1ccccc1)c1ccc(cc1)C(C)(C)C)N2C |TLB:9:7:27:3.2|
Show InChI InChI=1S/C25H33NO/c1-25(2,3)20-12-10-19(11-13-20)24(18-8-6-5-7-9-18)27-23-16-21-14-15-22(17-23)26(21)4/h5-13,21-24H,14-17H2,1-4H3/t21-,22+,23+,24?
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PubMed
n/an/a 4.46E+3n/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake in rat caudate putamen.


J Med Chem 38: 3933-40 (1995)


BindingDB Entry DOI: 10.7270/Q20V8DF2
More data for this
Ligand-Target Pair