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SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)[C@@H](C)O

InChI Key: InChIKey=QQYHYTRWPFWGFA-IPAKRPMYSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50516312   
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
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Rattus norvegicus (Rat))		BDBM50516312
PNG
(CHEMBL4564474)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)[C@@H](C)O |r|
Show InChI InChI=1S/C64H96N22O22S4/c1-28(2)13-34-53(97)81-40(50(67)94)22-109-111-25-43-59(103)79-38(20-87)55(99)78-37(15-32-19-69-27-71-32)64(108)85-11-5-7-44(85)60(104)72-29(3)51(95)82-42(24-112-110-23-41(57(101)83-43)73-47(91)17-65)58(102)80-39(21-88)56(100)84-49(30(4)89)62(106)76-35(16-46(66)90)54(98)77-36(14-31-18-68-26-70-31)63(107)86-12-6-8-45(86)61(105)74-33(52(96)75-34)9-10-48(92)93/h18-19,26-30,33-45,49,87-89H,5-17,20-25,65H2,1-4H3,(H2,66,90)(H2,67,94)(H,68,70)(H,69,71)(H,72,104)(H,73,91)(H,74,105)(H,75,96)(H,76,106)(H,77,98)(H,78,99)(H,79,103)(H,80,102)(H,81,97)(H,82,95)(H,83,101)(H,84,100)(H,92,93)/t29-,30+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
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UniChem
Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot...

J Med Chem 62: 6262-6275 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00566
More data for this
Ligand-Target Pair