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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with all data for entry = 5807   
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
CCR5


(Homo sapiens (Human))
BDBM84215
PNG
(4-[[1-oxo-2-[4-(1-pyrrolidinylsulfonyl)phenoxy]eth...)
Show SMILES CCOC(=O)c1ccc(NC(=O)COc2ccc(cc2)S(=O)(=O)N2CCCC2)cc1
Show InChI InChI=1S/C21H24N2O6S/c1-2-28-21(25)16-5-7-17(8-6-16)22-20(24)15-29-18-9-11-19(12-10-18)30(26,27)23-13-3-4-14-23/h5-12H,2-4,13-15H2,1H3,(H,22,24)
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n/an/an/an/a 188n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q23B5XSC
More data for this
Ligand-Target Pair
CCR5


(Homo sapiens (Human))
BDBM84203
PNG
(4-[[1-oxo-2-(5-phenyl-2-tetrazolyl)ethyl]amino]ben...)
Show SMILES CCOC(=O)c1ccc(NC(=O)Cn2nnc(n2)-c2ccccc2)cc1
Show InChI InChI=1S/C18H17N5O3/c1-2-26-18(25)14-8-10-15(11-9-14)19-16(24)12-23-21-17(20-22-23)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,24)
PDB

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UniProtKB/SwissProt

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PC cid
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n/an/an/an/a 123n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q23B5XSC
More data for this
Ligand-Target Pair
CCR5


(Homo sapiens (Human))
BDBM84339
PNG
(MLS001167316 | N-[4-[2-(2-pyridin-3-yl-1,3-thiazol...)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)NCCc1csc(n1)-c1cccnc1
Show InChI InChI=1S/C18H18N4O3S2/c1-13(23)21-15-4-6-17(7-5-15)27(24,25)20-10-8-16-12-26-18(22-16)14-3-2-9-19-11-14/h2-7,9,11-12,20H,8,10H2,1H3,(H,21,23)
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n/an/an/an/a 19.6n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q23B5XSC
More data for this
Ligand-Target Pair
CCR5


(Homo sapiens (Human))
BDBM84321
PNG
(4-Chloro-N-methyl-N-[2-oxo-2-(4-pyridin-2-yl-piper...)
Show SMILES CN(CC(=O)N1CCN(CC1)c1ccccn1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H21ClN4O3S/c1-21(27(25,26)16-7-5-15(19)6-8-16)14-18(24)23-12-10-22(11-13-23)17-4-2-3-9-20-17/h2-9H,10-14H2,1H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a 7.46n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q23B5XSC
More data for this
Ligand-Target Pair