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SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)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

InChI Key: InChIKey=AOTZFTGAQIRWOB-FYNQYJCTSA-N

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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50516313   
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))		BDBM50516313
PNG
(CHEMBL4459917)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)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 |r|
Show InChI InChI=1S/C66H100N22O21S4/c1-30(2)14-36-55(98)79-38(18-49(68)91)57(100)80-39(16-33-20-70-28-72-33)65(108)88-13-7-9-48(88)64(107)76-35(10-11-51(93)94)54(97)77-37(15-31(3)4)56(99)84-43(52(69)95)24-110-112-27-46-62(105)83-42(23-90)59(102)81-40(17-34-21-71-29-73-34)66(109)87-12-6-8-47(87)63(106)74-32(5)53(96)85-45(61(104)82-41(22-89)58(101)78-36)26-113-111-25-44(60(103)86-46)75-50(92)19-67/h20-21,28-32,35-48,89-90H,6-19,22-27,67H2,1-5H3,(H2,68,91)(H2,69,95)(H,70,72)(H,71,73)(H,74,106)(H,75,92)(H,76,107)(H,77,97)(H,78,101)(H,79,98)(H,80,100)(H,81,102)(H,82,104)(H,83,105)(H,84,99)(H,85,96)(H,86,103)(H,93,94)/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 11n/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
Neuronal acetylcholine receptor subunit alpha-3/alpha-6/beta-4


(Rattus norvegicus (Rat))		BDBM50516313
PNG
(CHEMBL4459917)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)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 |r|
Show InChI InChI=1S/C66H100N22O21S4/c1-30(2)14-36-55(98)79-38(18-49(68)91)57(100)80-39(16-33-20-70-28-72-33)65(108)88-13-7-9-48(88)64(107)76-35(10-11-51(93)94)54(97)77-37(15-31(3)4)56(99)84-43(52(69)95)24-110-112-27-46-62(105)83-42(23-90)59(102)81-40(17-34-21-71-29-73-34)66(109)87-12-6-8-47(87)63(106)74-32(5)53(96)85-45(61(104)82-41(22-89)58(101)78-36)26-113-111-25-44(60(103)86-46)75-50(92)19-67/h20-21,28-32,35-48,89-90H,6-19,22-27,67H2,1-5H3,(H2,68,91)(H2,69,95)(H,70,72)(H,71,73)(H,74,106)(H,75,92)(H,76,107)(H,77,97)(H,78,101)(H,79,98)(H,80,100)(H,81,102)(H,82,104)(H,83,105)(H,84,99)(H,85,96)(H,86,103)(H,93,94)/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 64n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/alpha-6/beta-4


(Homo sapiens (Human))		BDBM50516313
PNG
(CHEMBL4459917)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)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 |r|
Show InChI InChI=1S/C66H100N22O21S4/c1-30(2)14-36-55(98)79-38(18-49(68)91)57(100)80-39(16-33-20-70-28-72-33)65(108)88-13-7-9-48(88)64(107)76-35(10-11-51(93)94)54(97)77-37(15-31(3)4)56(99)84-43(52(69)95)24-110-112-27-46-62(105)83-42(23-90)59(102)81-40(17-34-21-71-29-73-34)66(109)87-12-6-8-47(87)63(106)74-32(5)53(96)85-45(61(104)82-41(22-89)58(101)78-36)26-113-111-25-44(60(103)86-46)75-50(92)19-67/h20-21,28-32,35-48,89-90H,6-19,22-27,67H2,1-5H3,(H2,68,91)(H2,69,95)(H,70,72)(H,71,73)(H,74,106)(H,75,92)(H,76,107)(H,77,97)(H,78,101)(H,79,98)(H,80,100)(H,81,102)(H,82,104)(H,83,105)(H,84,99)(H,85,96)(H,86,103)(H,93,94)/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 9.60n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair