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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Solute carrier family 12 member 5' and Ligand = 'BDBM44135'   
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
Solute carrier family 12 member 5


(Homo sapiens (Human))
BDBM44135
PNG
(2-[2-(4-benzylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4...)
Show SMILES [O-][N+](=O)c1ccc2NC(=O)C(CCN3CCN(Cc4ccccc4)CC3)Oc2c1
Show InChI InChI=1S/C21H24N4O4/c26-21-19(29-20-14-17(25(27)28)6-7-18(20)22-21)8-9-23-10-12-24(13-11-23)15-16-4-2-1-3-5-16/h1-7,14,19H,8-13,15H2,(H,22,26)
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n/an/an/an/a 1.51E+4n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters Assay Provider: Eric Delpire Assay Provider Affliation: Vanderbilt University Gr...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2Q52N1X
More data for this
Ligand-Target Pair
Solute carrier family 12 member 5


(Homo sapiens (Human))
BDBM44135
PNG
(2-[2-(4-benzylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4...)
Show SMILES [O-][N+](=O)c1ccc2NC(=O)C(CCN3CCN(Cc4ccccc4)CC3)Oc2c1
Show InChI InChI=1S/C21H24N4O4/c26-21-19(29-20-14-17(25(27)28)6-7-18(20)22-21)8-9-23-10-12-24(13-11-23)15-16-4-2-1-3-5-16/h1-7,14,19H,8-13,15H2,(H,22,26)
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PCBioAssay
n/an/an/an/a 4.20E+3n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters Assay Provider: Eric Delpire Assay Provider Affliation: Vanderbilt University Gr...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2M32T6M
More data for this
Ligand-Target Pair
Solute carrier family 12 member 5


(Homo sapiens (Human))
BDBM44135
PNG
(2-[2-(4-benzylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4...)
Show SMILES [O-][N+](=O)c1ccc2NC(=O)C(CCN3CCN(Cc4ccccc4)CC3)Oc2c1
Show InChI InChI=1S/C21H24N4O4/c26-21-19(29-20-14-17(25(27)28)6-7-18(20)22-21)8-9-23-10-12-24(13-11-23)15-16-4-2-1-3-5-16/h1-7,14,19H,8-13,15H2,(H,22,26)
PDB

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PC cid
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UniChem

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PCBioAssay
n/an/an/an/a 4.41E+3n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters Assay Provider: Eric Delpire Assay Provider Affliation: Vanderbilt University Gr...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TX3CSC
More data for this
Ligand-Target Pair