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BDBM50027083 CHEMBL3335556

SMILES: Clc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1

InChI Key: InChIKey=CVKXGRRJHJHUFY-TWYLJJHKNA-N

Data: 1 KI  5 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 6 hits for monomerid = 50027083   
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
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50027083
PNG
(CHEMBL3335556)
Show SMILES Clc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1 |r|
Show InChI InChI=1/C19H22ClNO/c20-18-9-6-17(7-10-18)14-21-12-13-22-19(15-21)11-8-16-4-2-1-3-5-16/h1-7,9-10,19H,8,11-15H2/t19-/s2
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36n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D4 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50027083
PNG
(CHEMBL3335556)
Show SMILES Clc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1 |r|
Show InChI InChI=1/C19H22ClNO/c20-18-9-6-17(7-10-18)14-21-12-13-22-19(15-21)11-8-16-4-2-1-3-5-16/h1-7,9-10,19H,8,11-15H2/t19-/s2
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PC sid
UniChem
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n/an/a 130n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D4 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50027083
PNG
(CHEMBL3335556)
Show SMILES Clc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1 |r|
Show InChI InChI=1/C19H22ClNO/c20-18-9-6-17(7-10-18)14-21-12-13-22-19(15-21)11-8-16-4-2-1-3-5-16/h1-7,9-10,19H,8,11-15H2/t19-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by electrospray ionization


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50027083
PNG
(CHEMBL3335556)
Show SMILES Clc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1 |r|
Show InChI InChI=1/C19H22ClNO/c20-18-9-6-17(7-10-18)14-21-12-13-22-19(15-21)11-8-16-4-2-1-3-5-16/h1-7,9-10,19H,8,11-15H2/t19-/s2
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MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.56E+4n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 by electrospray ionization


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50027083
PNG
(CHEMBL3335556)
Show SMILES Clc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1 |r|
Show InChI InChI=1/C19H22ClNO/c20-18-9-6-17(7-10-18)14-21-12-13-22-19(15-21)11-8-16-4-2-1-3-5-16/h1-7,9-10,19H,8,11-15H2/t19-/s2
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n/an/a 1.31E+4n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 by electrospray ionization


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50027083
PNG
(CHEMBL3335556)
Show SMILES Clc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1 |r|
Show InChI InChI=1/C19H22ClNO/c20-18-9-6-17(7-10-18)14-21-12-13-22-19(15-21)11-8-16-4-2-1-3-5-16/h1-7,9-10,19H,8,11-15H2/t19-/s2
PDB
MMDB

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UniProtKB/SwissProt

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antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.80E+3n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 by electrospray ionization


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair