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BDBM50070514 (S)-3-{2-[4-(3,4-Dimethyl-phenyl)-piperazin-1-yl]-ethyl}-2,3-dihydro-isoindol-1-one::3-{2-[4-(3,4-Dimethyl-phenyl)-piperazin-1-yl]-ethyl}-2,3-dihydro-isoindol-1-one (PD-18126)::CHEMBL37170::PD-172938::PD-18126

SMILES: Cc1ccc(cc1C)N1CCN(CC[C@@H]2NC(=O)c3ccccc23)CC1

InChI Key: InChIKey=WQEPZBNLBWDIRZ-NRFANRHFSA-N

Data: 7 KI

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 7 hits for monomerid = 50070514   
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
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50070514
PNG
((S)-3-{2-[4-(3,4-Dimethyl-phenyl)-piperazin-1-yl]-...)
Show SMILES Cc1ccc(cc1C)N1CCN(CC[C@@H]2NC(=O)c3ccccc23)CC1
Show InChI InChI=1S/C22H27N3O/c1-16-7-8-18(15-17(16)2)25-13-11-24(12-14-25)10-9-21-19-5-3-4-6-20(19)22(26)23-21/h3-8,15,21H,9-14H2,1-2H3,(H,23,26)/t21-/m0/s1
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7.80n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human dopamine receptor D4


J Med Chem 44: 477-501 (2001)


Article DOI: 10.1021/jm0002432
BindingDB Entry DOI: 10.7270/Q24Q7VQH
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50070514
PNG
((S)-3-{2-[4-(3,4-Dimethyl-phenyl)-piperazin-1-yl]-...)
Show SMILES Cc1ccc(cc1C)N1CCN(CC[C@@H]2NC(=O)c3ccccc23)CC1
Show InChI InChI=1S/C22H27N3O/c1-16-7-8-18(15-17(16)2)25-13-11-24(12-14-25)10-9-21-19-5-3-4-6-20(19)22(26)23-21/h3-8,15,21H,9-14H2,1-2H3,(H,23,26)/t21-/m0/s1
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7.80n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
In vitro binding affinity at human dopamine D4 receptor expressed in CHO cells by [3H]spiperone displacement.


Bioorg Med Chem Lett 8: 1499-502 (1999)


Article DOI: 10.1016/s0960-894x(98)00252-2
BindingDB Entry DOI: 10.7270/Q2WH2P54
More data for this
Ligand-Target Pair
Serotonin 2a (5-HT2a) receptor


(BOVINE)
BDBM50070514
PNG
((S)-3-{2-[4-(3,4-Dimethyl-phenyl)-piperazin-1-yl]-...)
Show SMILES Cc1ccc(cc1C)N1CCN(CC[C@@H]2NC(=O)c3ccccc23)CC1
Show InChI InChI=1S/C22H27N3O/c1-16-7-8-18(15-17(16)2)25-13-11-24(12-14-25)10-9-21-19-5-3-4-6-20(19)22(26)23-21/h3-8,15,21H,9-14H2,1-2H3,(H,23,26)/t21-/m0/s1
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15n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
In vivo binding affinity was evaluated against 5-hydroxytryptamine 2 receptor


Bioorg Med Chem Lett 8: 1499-502 (1999)


Article DOI: 10.1016/s0960-894x(98)00252-2
BindingDB Entry DOI: 10.7270/Q2WH2P54
More data for this
Ligand-Target Pair
Adrenergic receptor alpha


(Rattus norvegicus (rat))
BDBM50070514
PNG
((S)-3-{2-[4-(3,4-Dimethyl-phenyl)-piperazin-1-yl]-...)
Show SMILES Cc1ccc(cc1C)N1CCN(CC[C@@H]2NC(=O)c3ccccc23)CC1
Show InChI InChI=1S/C22H27N3O/c1-16-7-8-18(15-17(16)2)25-13-11-24(12-14-25)10-9-21-19-5-3-4-6-20(19)22(26)23-21/h3-8,15,21H,9-14H2,1-2H3,(H,23,26)/t21-/m0/s1
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343n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
In vivo binding affinity was evaluated against Alpha-1 adrenergic receptor


Bioorg Med Chem Lett 8: 1499-502 (1999)


Article DOI: 10.1016/s0960-894x(98)00252-2
BindingDB Entry DOI: 10.7270/Q2WH2P54
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5HT1A)


(Mus musculus (Mouse))
BDBM50070514
PNG
((S)-3-{2-[4-(3,4-Dimethyl-phenyl)-piperazin-1-yl]-...)
Show SMILES Cc1ccc(cc1C)N1CCN(CC[C@@H]2NC(=O)c3ccccc23)CC1
Show InChI InChI=1S/C22H27N3O/c1-16-7-8-18(15-17(16)2)25-13-11-24(12-14-25)10-9-21-19-5-3-4-6-20(19)22(26)23-21/h3-8,15,21H,9-14H2,1-2H3,(H,23,26)/t21-/m0/s1
UniProtKB/SwissProt

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991n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
In vivo binding affinity was evaluated against 5-hydroxytryptamine 1A receptor


Bioorg Med Chem Lett 8: 1499-502 (1999)


Article DOI: 10.1016/s0960-894x(98)00252-2
BindingDB Entry DOI: 10.7270/Q2WH2P54
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Rattus norvegicus)
BDBM50070514
PNG
((S)-3-{2-[4-(3,4-Dimethyl-phenyl)-piperazin-1-yl]-...)
Show SMILES Cc1ccc(cc1C)N1CCN(CC[C@@H]2NC(=O)c3ccccc23)CC1
Show InChI InChI=1S/C22H27N3O/c1-16-7-8-18(15-17(16)2)25-13-11-24(12-14-25)10-9-21-19-5-3-4-6-20(19)22(26)23-21/h3-8,15,21H,9-14H2,1-2H3,(H,23,26)/t21-/m0/s1
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1.71E+3n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
In vivo binding affinity was evaluated against Alpha-2 adrenergic receptor


Bioorg Med Chem Lett 8: 1499-502 (1999)


Article DOI: 10.1016/s0960-894x(98)00252-2
BindingDB Entry DOI: 10.7270/Q2WH2P54
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50070514
PNG
((S)-3-{2-[4-(3,4-Dimethyl-phenyl)-piperazin-1-yl]-...)
Show SMILES Cc1ccc(cc1C)N1CCN(CC[C@@H]2NC(=O)c3ccccc23)CC1
Show InChI InChI=1S/C22H27N3O/c1-16-7-8-18(15-17(16)2)25-13-11-24(12-14-25)10-9-21-19-5-3-4-6-20(19)22(26)23-21/h3-8,15,21H,9-14H2,1-2H3,(H,23,26)/t21-/m0/s1
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5.88E+3n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells


Bioorg Med Chem Lett 8: 1499-502 (1999)


Article DOI: 10.1016/s0960-894x(98)00252-2
BindingDB Entry DOI: 10.7270/Q2WH2P54
More data for this
Ligand-Target Pair