BDBM50238583 CHEMBL4084438

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)[C@H](C)N)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)C)C(=O)N2

InChI Key: InChIKey=BWSDHMLPMBAARF-IHKHYUOGSA-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 = 50238583   

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
Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (Rattus norvegicus-Rattus norvegicus (Rat))	BDBM50238583 (CHEMBL4084438) 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)[C@H](C)N)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)C)C(=O)N2 |r| Show InChI InChI=1S/C60H96N18O18S5/c1-8-29(4)45-58(94)71-38(46(62)82)23-98-99-25-40-52(88)69-36(21-80)51(87)67-34(18-32-19-63-27-64-32)59(95)77-15-9-13-42(77)55(91)75-44(28(2)3)57(93)74-41(26-101-100-24-39(54(90)73-40)72-47(83)30(5)61)53(89)68-35(20-79)50(86)65-31(6)48(84)66-33(12-11-17-97-7)49(85)70-37(22-81)60(96)78-16-10-14-43(78)56(92)76-45/h19,27-31,33-45,79-81H,8-18,20-26,61H2,1-7H3,(H2,62,82)(H,63,64)(H,65,86)(H,66,84)(H,67,87)(H,68,89)(H,69,88)(H,70,85)(H,71,94)(H,72,83)(H,73,90)(H,74,93)(H,75,91)(H,76,92)/t29-,30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	278	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
Neuronal acetylcholine receptor Alpha-3/Beta-4 (Rattus norvegicus (Rat))	BDBM50238583 (CHEMBL4084438) 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)[C@H](C)N)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)C)C(=O)N2 |r| Show InChI InChI=1S/C60H96N18O18S5/c1-8-29(4)45-58(94)71-38(46(62)82)23-98-99-25-40-52(88)69-36(21-80)51(87)67-34(18-32-19-63-27-64-32)59(95)77-15-9-13-42(77)55(91)75-44(28(2)3)57(93)74-41(26-101-100-24-39(54(90)73-40)72-47(83)30(5)61)53(89)68-35(20-79)50(86)65-31(6)48(84)66-33(12-11-17-97-7)49(85)70-37(22-81)60(96)78-16-10-14-43(78)56(92)76-45/h19,27-31,33-45,79-81H,8-18,20-26,61H2,1-7H3,(H2,62,82)(H,63,64)(H,65,86)(H,66,84)(H,67,87)(H,68,89)(H,69,88)(H,70,85)(H,71,94)(H,72,83)(H,73,90)(H,74,93)(H,75,91)(H,76,92)/t29-,30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	62	n/a	n/a	n/a	n/a	n/a	n/a
Hainan University Curated by ChEMBL					Assay Description Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins a...				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