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BDBM50445327 CHEMBL3104240

SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)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=LKHNWNJXVYAMBI-ODIAZMNBSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50445327   
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 protein alpha-7 subunit


(Homo sapiens (Human))		BDBM50445327
PNG
(CHEMBL3104240)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)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/C65H98N24O20S4/c1-6-29(4)50-63(107)83-39(51(70)95)22-110-112-25-42-59(103)82-38(21-90)56(100)80-36(14-32-20-72-27-74-32)64(108)88-11-7-9-43(88)60(104)75-30(5)52(96)84-41(24-113-111-23-40(57(101)85-42)76-48(94)18-66)58(102)77-35(16-46(68)92)55(99)86-49(28(2)3)62(106)79-34(15-45(67)91)53(97)81-37(17-47(69)93)65(109)89-12-8-10-44(89)61(105)78-33(54(98)87-50)13-31-19-71-26-73-31/h19-20,26-30,33-44,49-50,90H,6-18,21-25,66H2,1-5H3,(H2,67,91)(H2,68,92)(H2,69,93)(H2,70,95)(H,71,73)(H,72,74)(H,75,104)(H,76,94)(H,77,102)(H,78,105)(H,79,106)(H,80,100)(H,81,97)(H,82,103)(H,83,107)(H,84,96)(H,85,101)(H,86,99)(H,87,98)/t29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,49-,50-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 103n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Inhibition of alpha7 nAChR (unknown origin) expressed in Xenopus laevis oocytes by two-electrode voltage clamp method

J Med Chem 56: 9655-63 (2014)


Article DOI: 10.1021/jm401254c
BindingDB Entry DOI: 10.7270/Q22Z171M
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-2 subunit


(Homo sapiens (Human))		BDBM50445327
PNG
(CHEMBL3104240)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)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/C65H98N24O20S4/c1-6-29(4)50-63(107)83-39(51(70)95)22-110-112-25-42-59(103)82-38(21-90)56(100)80-36(14-32-20-72-27-74-32)64(108)88-11-7-9-43(88)60(104)75-30(5)52(96)84-41(24-113-111-23-40(57(101)85-42)76-48(94)18-66)58(102)77-35(16-46(68)92)55(99)86-49(28(2)3)62(106)79-34(15-45(67)91)53(97)81-37(17-47(69)93)65(109)89-12-8-10-44(89)61(105)78-33(54(98)87-50)13-31-19-71-26-73-31/h19-20,26-30,33-44,49-50,90H,6-18,21-25,66H2,1-5H3,(H2,67,91)(H2,68,92)(H2,69,93)(H2,70,95)(H,71,73)(H,72,74)(H,75,104)(H,76,94)(H,77,102)(H,78,105)(H,79,106)(H,80,100)(H,81,97)(H,82,103)(H,83,107)(H,84,96)(H,85,101)(H,86,99)(H,87,98)/t29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,49-,50-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 33n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Inhibition of alpha3beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes by two-electrode voltage clamp method

J Med Chem 56: 9655-63 (2014)


Article DOI: 10.1021/jm401254c
BindingDB Entry DOI: 10.7270/Q22Z171M
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor; alpha3/beta4


(Homo sapiens (Human))		BDBM50445327
PNG
(CHEMBL3104240)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)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/C65H98N24O20S4/c1-6-29(4)50-63(107)83-39(51(70)95)22-110-112-25-42-59(103)82-38(21-90)56(100)80-36(14-32-20-72-27-74-32)64(108)88-11-7-9-43(88)60(104)75-30(5)52(96)84-41(24-113-111-23-40(57(101)85-42)76-48(94)18-66)58(102)77-35(16-46(68)92)55(99)86-49(28(2)3)62(106)79-34(15-45(67)91)53(97)81-37(17-47(69)93)65(109)89-12-8-10-44(89)61(105)78-33(54(98)87-50)13-31-19-71-26-73-31/h19-20,26-30,33-44,49-50,90H,6-18,21-25,66H2,1-5H3,(H2,67,91)(H2,68,92)(H2,69,93)(H2,70,95)(H,71,73)(H,72,74)(H,75,104)(H,76,94)(H,77,102)(H,78,105)(H,79,106)(H,80,100)(H,81,97)(H,82,103)(H,83,107)(H,84,96)(H,85,101)(H,86,99)(H,87,98)/t29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,49-,50-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 97n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Inhibition of alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes by two-electrode voltage clamp method

J Med Chem 56: 9655-63 (2014)


Article DOI: 10.1021/jm401254c
BindingDB Entry DOI: 10.7270/Q22Z171M
More data for this
Ligand-Target Pair