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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](Cc2ccc(O)cc2)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(C)C

InChI Key: InChIKey=RPQSOKSDYSMFBW-VYNYEJRDSA-N

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50516315   
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))		BDBM50516315
PNG
(CHEMBL4515208)
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](Cc2ccc(O)cc2)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(C)C |r|
Show InChI InChI=1S/C71H102N22O21S4/c1-33(2)18-41-60(103)88-47(57(74)100)27-115-117-30-50-66(109)87-46(26-94)63(106)86-45(21-38-25-76-32-78-38)71(114)92-16-6-8-51(92)67(110)79-35(5)58(101)89-49(29-118-116-28-48(64(107)90-50)80-54(97)23-72)65(108)83-42(19-36-10-12-39(95)13-11-36)62(105)91-56(34(3)4)69(112)84-43(22-53(73)96)61(104)85-44(20-37-24-75-31-77-37)70(113)93-17-7-9-52(93)68(111)81-40(59(102)82-41)14-15-55(98)99/h10-13,24-25,31-35,40-52,56,94-95H,6-9,14-23,26-30,72H2,1-5H3,(H2,73,96)(H2,74,100)(H,75,77)(H,76,78)(H,79,110)(H,80,97)(H,81,111)(H,82,102)(H,83,108)(H,84,112)(H,85,104)(H,86,106)(H,87,109)(H,88,103)(H,89,101)(H,90,107)(H,91,105)(H,98,99)/t35-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-/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 9.20n/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))		BDBM50516315
PNG
(CHEMBL4515208)
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](Cc2ccc(O)cc2)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(C)C |r|
Show InChI InChI=1S/C71H102N22O21S4/c1-33(2)18-41-60(103)88-47(57(74)100)27-115-117-30-50-66(109)87-46(26-94)63(106)86-45(21-38-25-76-32-78-38)71(114)92-16-6-8-51(92)67(110)79-35(5)58(101)89-49(29-118-116-28-48(64(107)90-50)80-54(97)23-72)65(108)83-42(19-36-10-12-39(95)13-11-36)62(105)91-56(34(3)4)69(112)84-43(22-53(73)96)61(104)85-44(20-37-24-75-31-77-37)70(113)93-17-7-9-52(93)68(111)81-40(59(102)82-41)14-15-55(98)99/h10-13,24-25,31-35,40-52,56,94-95H,6-9,14-23,26-30,72H2,1-5H3,(H2,73,96)(H2,74,100)(H,75,77)(H,76,78)(H,79,110)(H,80,97)(H,81,111)(H,82,102)(H,83,108)(H,84,112)(H,85,104)(H,86,106)(H,87,109)(H,88,103)(H,89,101)(H,90,107)(H,91,105)(H,98,99)/t35-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 87n/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))		BDBM50516315
PNG
(CHEMBL4515208)
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](Cc2ccc(O)cc2)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(C)C |r|
Show InChI InChI=1S/C71H102N22O21S4/c1-33(2)18-41-60(103)88-47(57(74)100)27-115-117-30-50-66(109)87-46(26-94)63(106)86-45(21-38-25-76-32-78-38)71(114)92-16-6-8-51(92)67(110)79-35(5)58(101)89-49(29-118-116-28-48(64(107)90-50)80-54(97)23-72)65(108)83-42(19-36-10-12-39(95)13-11-36)62(105)91-56(34(3)4)69(112)84-43(22-53(73)96)61(104)85-44(20-37-24-75-31-77-37)70(113)93-17-7-9-52(93)68(111)81-40(59(102)82-41)14-15-55(98)99/h10-13,24-25,31-35,40-52,56,94-95H,6-9,14-23,26-30,72H2,1-5H3,(H2,73,96)(H2,74,100)(H,75,77)(H,76,78)(H,79,110)(H,80,97)(H,81,111)(H,82,102)(H,83,108)(H,84,112)(H,85,104)(H,86,106)(H,87,109)(H,88,103)(H,89,101)(H,90,107)(H,91,105)(H,98,99)/t35-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-/m0/s1
KEGG

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 31n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair