BDBM50238588 CHEMBL4099937

SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)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

InChI Key: InChIKey=NSNXBTKWOFMCTD-DMTSSSCKSA-N

Data: 2 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 2 hits for monomerid = 50238588   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Neuronal acetylcholine receptor Alpha-3/Beta-4 (Rattus norvegicus (Rat))	BDBM50238588 (CHEMBL4099937) Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)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 |r| Show InChI InChI=1S/C57H90N18O18S5/c1-6-27(2)43-55(91)70-36(44(59)80)22-95-97-25-39-52(88)68-34(20-77)49(85)66-32(16-30-18-60-26-61-30)56(92)74-13-7-11-40(74)53(89)63-29(4)46(82)71-38(24-98-96-23-37(50(86)72-39)64-42(79)17-58)51(87)67-33(19-76)48(84)62-28(3)45(81)65-31(10-9-15-94-5)47(83)69-35(21-78)57(93)75-14-8-12-41(75)54(90)73-43/h18,26-29,31-41,43,76-78H,6-17,19-25,58H2,1-5H3,(H2,59,80)(H,60,61)(H,62,84)(H,63,89)(H,64,79)(H,65,81)(H,66,85)(H,67,87)(H,68,88)(H,69,83)(H,70,91)(H,71,82)(H,72,86)(H,73,90)/t27-,28-,29-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,43-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Hainan University Curated by ChEMBL					Assay Description Inhibition of dopamine uptake in rat synaptosomal fraction				J Med Chem 60: 5826-5833 (2017) Article DOI: 10.1021/acs.jmedchem.7b00546 BindingDB Entry DOI: 10.7270/Q28C9ZHM
					More data for this Ligand-Target Pair
Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (Rattus norvegicus-Rattus norvegicus (Rat))	BDBM50238588 (CHEMBL4099937) Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)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 |r| Show InChI InChI=1S/C57H90N18O18S5/c1-6-27(2)43-55(91)70-36(44(59)80)22-95-97-25-39-52(88)68-34(20-77)49(85)66-32(16-30-18-60-26-61-30)56(92)74-13-7-11-40(74)53(89)63-29(4)46(82)71-38(24-98-96-23-37(50(86)72-39)64-42(79)17-58)51(87)67-33(19-76)48(84)62-28(3)45(81)65-31(10-9-15-94-5)47(83)69-35(21-78)57(93)75-14-8-12-41(75)54(90)73-43/h18,26-29,31-41,43,76-78H,6-17,19-25,58H2,1-5H3,(H2,59,80)(H,60,61)(H,62,84)(H,63,89)(H,64,79)(H,65,81)(H,66,85)(H,67,87)(H,68,88)(H,69,83)(H,70,91)(H,71,82)(H,72,86)(H,73,90)/t27-,28-,29-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,43-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Hainan University Curated by ChEMBL					Assay Description Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5...				J Med Chem 60: 5826-5833 (2017) Article DOI: 10.1021/acs.jmedchem.7b00546 BindingDB Entry DOI: 10.7270/Q28C9ZHM
					More data for this Ligand-Target Pair