BDBM50238614 CHEMBL4089306

SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=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=KAHZAJKBSOYTTD-DMQBUCSQSA-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 = 50238614   

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))	BDBM50238614 (CHEMBL4089306) Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=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/C57H92N18O18S5/c1-8-27(4)43-56(92)70-36(44(59)80)21-95-97-23-38-52(88)69-35(20-78)50(86)66-32(15-30-17-60-25-61-30)57(93)75-13-9-12-40(75)54(90)73-42(26(2)3)55(91)72-39(24-98-96-22-37(51(87)71-38)64-41(79)16-58)53(89)68-34(19-77)49(85)62-28(5)45(81)65-31(11-10-14-94-7)47(83)67-33(18-76)48(84)63-29(6)46(82)74-43/h17,25-29,31-40,42-43,76-78H,8-16,18-24,58H2,1-7H3,(H2,59,80)(H,60,61)(H,62,85)(H,63,84)(H,64,79)(H,65,81)(H,66,86)(H,67,83)(H,68,89)(H,69,88)(H,70,92)(H,71,87)(H,72,91)(H,73,90)(H,74,82)/t27-,28-,29-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,42-,43-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	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
Neuronal acetylcholine receptor Alpha-3/Beta-4 (Rattus norvegicus (Rat))	BDBM50238614 (CHEMBL4089306) Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=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/C57H92N18O18S5/c1-8-27(4)43-56(92)70-36(44(59)80)21-95-97-23-38-52(88)69-35(20-78)50(86)66-32(15-30-17-60-25-61-30)57(93)75-13-9-12-40(75)54(90)73-42(26(2)3)55(91)72-39(24-98-96-22-37(51(87)71-38)64-41(79)16-58)53(89)68-34(19-77)49(85)62-28(5)45(81)65-31(11-10-14-94-7)47(83)67-33(18-76)48(84)63-29(6)46(82)74-43/h17,25-29,31-40,42-43,76-78H,8-16,18-24,58H2,1-7H3,(H2,59,80)(H,60,61)(H,62,85)(H,63,84)(H,64,79)(H,65,81)(H,66,86)(H,67,83)(H,68,89)(H,69,88)(H,70,92)(H,71,87)(H,72,91)(H,73,90)(H,74,82)/t27-,28-,29-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,42-,43-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	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