BDBM50238610 CHEMBL4062759

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)C)C(=O)N2

InChI Key: InChIKey=BVJNDGHKNAKDQJ-MAIMLSHVSA-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 = 50238610   

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))	BDBM50238610 (CHEMBL4062759) 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)C)C(=O)N2 |r| Show InChI InChI=1S/C59H94N18O18S5/c1-7-29(4)45-57(93)71-37(46(61)82)23-97-99-25-39-52(88)69-35(21-79)50(86)67-33(17-31-19-62-27-63-31)58(94)76-14-8-12-41(76)54(90)74-44(28(2)3)56(92)73-40(26-100-98-24-38(51(87)72-39)65-43(81)18-60)53(89)68-34(20-78)49(85)64-30(5)47(83)66-32(11-10-16-96-6)48(84)70-36(22-80)59(95)77-15-9-13-42(77)55(91)75-45/h19,27-30,32-42,44-45,78-80H,7-18,20-26,60H2,1-6H3,(H2,61,82)(H,62,63)(H,64,85)(H,65,81)(H,66,83)(H,67,86)(H,68,89)(H,69,88)(H,70,84)(H,71,93)(H,72,87)(H,73,92)(H,74,90)(H,75,91)/t29-,30-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,44-,45-/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	3.60	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
Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (Rattus norvegicus-Rattus norvegicus (Rat))	BDBM50238610 (CHEMBL4062759) 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)C)C(=O)N2 |r| Show InChI InChI=1S/C59H94N18O18S5/c1-7-29(4)45-57(93)71-37(46(61)82)23-97-99-25-39-52(88)69-35(21-79)50(86)67-33(17-31-19-62-27-63-31)58(94)76-14-8-12-41(76)54(90)74-44(28(2)3)56(92)73-40(26-100-98-24-38(51(87)72-39)65-43(81)18-60)53(89)68-34(20-78)49(85)64-30(5)47(83)66-32(11-10-16-96-6)48(84)70-36(22-80)59(95)77-15-9-13-42(77)55(91)75-45/h19,27-30,32-42,44-45,78-80H,7-18,20-26,60H2,1-6H3,(H2,61,82)(H,62,63)(H,64,85)(H,65,81)(H,66,83)(H,67,86)(H,68,89)(H,69,88)(H,70,84)(H,71,93)(H,72,87)(H,73,92)(H,74,90)(H,75,91)/t29-,30-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,44-,45-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	34	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