BDBM50238587 CHEMBL4092192

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](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2

InChI Key: InChIKey=ZTATWAZNWYWBQD-DQLPHRTQSA-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 = 50238587   

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))	BDBM50238587 (CHEMBL4092192) 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](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r| Show InChI InChI=1S/C56H92N16O18S5/c1-8-27(4)42-54(88)66-34(43(58)77)22-92-94-24-36-49(83)64-32(20-74)47(81)60-29(6)55(89)71-15-9-13-38(71)51(85)69-41(26(2)3)53(87)68-37(25-95-93-23-35(48(82)67-36)61-40(76)18-57)50(84)63-31(19-73)46(80)59-28(5)44(78)62-30(12-11-17-91-7)45(79)65-33(21-75)56(90)72-16-10-14-39(72)52(86)70-42/h26-39,41-42,73-75H,8-25,57H2,1-7H3,(H2,58,77)(H,59,80)(H,60,81)(H,61,76)(H,62,78)(H,63,84)(H,64,83)(H,65,79)(H,66,88)(H,67,82)(H,68,87)(H,69,85)(H,70,86)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,41-,42-/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 5-HT 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))	BDBM50238587 (CHEMBL4092192) 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](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |r| Show InChI InChI=1S/C56H92N16O18S5/c1-8-27(4)42-54(88)66-34(43(58)77)22-92-94-24-36-49(83)64-32(20-74)47(81)60-29(6)55(89)71-15-9-13-38(71)51(85)69-41(26(2)3)53(87)68-37(25-95-93-23-35(48(82)67-36)61-40(76)18-57)50(84)63-31(19-73)46(80)59-28(5)44(78)62-30(12-11-17-91-7)45(79)65-33(21-75)56(90)72-16-10-14-39(72)52(86)70-42/h26-39,41-42,73-75H,8-25,57H2,1-7H3,(H2,58,77)(H,59,80)(H,60,81)(H,61,76)(H,62,78)(H,63,84)(H,64,83)(H,65,79)(H,66,88)(H,67,82)(H,68,87)(H,69,85)(H,70,86)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,41-,42-/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