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PubMed code 25393758

Compile data set for download or QSAR
Found 2 hits of Enzyme Inhibition Constant Data   
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
Neuronal acetylcholine receptor protein alpha-7 subunit


(Homo sapiens (human))
BDBM50032829
PNG
(CHEMBL1836968)
Show SMILES NCC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)NC1=O
Show InChI InChI=1S/C59H95N25O18S4/c60-22-42(87)73-37-24-103-104-25-38-50(96)75-30(6-1-15-69-56(61)62)44(90)78-34(20-28-11-13-29(86)14-12-28)47(93)74-31(7-2-16-70-57(63)64)45(91)82-39(51(97)77-33(55(101)102)9-4-18-72-59(67)68)26-105-106-27-40(83-49(37)95)52(98)80-36(23-85)48(94)79-35(21-43(88)89)54(100)84-19-5-10-41(84)53(99)76-32(46(92)81-38)8-3-17-71-58(65)66/h11-14,30-41,85-86H,1-10,15-27,60H2,(H,73,87)(H,74,93)(H,75,96)(H,76,99)(H,77,97)(H,78,90)(H,79,94)(H,80,98)(H,81,92)(H,82,91)(H,83,95)(H,88,89)(H,101,102)(H4,61,62,69)(H4,63,64,70)(H4,65,66,71)(H4,67,68,72)/t30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.30E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human alpha7 nAChR expressed in Xenopus oocytes assessed as inhibition of Ach-evoked current after 5 mins by voltage-clamp technique


J Med Chem 57: 9933-44 (2014)


Article DOI: 10.1021/jm501126u
BindingDB Entry DOI: 10.7270/Q21C1ZGZ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-7 subunit


(Homo sapiens (human))
BDBM50032827
PNG
(CHEMBL3355199)
Show SMILES NCC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C\C=C\C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)NC1=O
Show InChI InChI=1S/C61H97N25O18S2/c62-26-44(89)75-41-28-105-106-29-42-54(100)79-35(11-4-20-72-59(65)66)48(94)82-38(24-30-15-17-31(88)18-16-30)51(97)77-34(10-3-19-71-58(63)64)46(92)76-32(47(93)81-37(57(103)104)13-6-22-74-61(69)70)8-1-2-9-33(78-53(41)99)49(95)84-40(27-87)52(98)83-39(25-45(90)91)56(102)86-23-7-14-43(86)55(101)80-36(50(96)85-42)12-5-21-73-60(67)68/h1-2,15-18,32-43,87-88H,3-14,19-29,62H2,(H,75,89)(H,76,92)(H,77,97)(H,78,99)(H,79,100)(H,80,101)(H,81,93)(H,82,94)(H,83,98)(H,84,95)(H,85,96)(H,90,91)(H,103,104)(H4,63,64,71)(H4,65,66,72)(H4,67,68,73)(H4,69,70,74)/b2-1+/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.95E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human alpha7 nAChR expressed in Xenopus oocytes assessed as inhibition of Ach-evoked current after 5 mins by voltage-clamp technique


J Med Chem 57: 9933-44 (2014)


Article DOI: 10.1021/jm501126u
BindingDB Entry DOI: 10.7270/Q21C1ZGZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%