BDBM50238579 CHEMBL4070842

SMILES: CSCCC[C@@H]1NC(=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](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)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=KCFUTQRDQBDEGB-DPDBFVALSA-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 = 50238579   

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))	BDBM50238579 (CHEMBL4070842) Show SMILES CSCCC[C@@H]1NC(=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](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)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/C59H95N21O18S5/c1-28(2)44-56(96)77-40-26-103-101-24-38(68-43(84)18-60)51(91)76-39(52(92)73-35(21-82)50(90)71-33(17-30-19-64-27-66-30)57(97)79-14-7-12-42(79)55(95)78-44)25-102-100-23-37(45(61)85)75-48(88)31(9-5-13-65-59(62)63)70-54(94)41-11-6-15-80(41)58(98)36(22-83)74-47(87)32(10-8-16-99-4)69-46(86)29(3)67-49(89)34(20-81)72-53(40)93/h19,27-29,31-42,44,81-83H,5-18,20-26,60H2,1-4H3,(H2,61,85)(H,64,66)(H,67,89)(H,68,84)(H,69,86)(H,70,94)(H,71,90)(H,72,93)(H,73,92)(H,74,87)(H,75,88)(H,76,91)(H,77,96)(H,78,95)(H4,62,63,65)/t29-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,44-/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	9.80	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))	BDBM50238579 (CHEMBL4070842) Show SMILES CSCCC[C@@H]1NC(=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](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)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/C59H95N21O18S5/c1-28(2)44-56(96)77-40-26-103-101-24-38(68-43(84)18-60)51(91)76-39(52(92)73-35(21-82)50(90)71-33(17-30-19-64-27-66-30)57(97)79-14-7-12-42(79)55(95)78-44)25-102-100-23-37(45(61)85)75-48(88)31(9-5-13-65-59(62)63)70-54(94)41-11-6-15-80(41)58(98)36(22-83)74-47(87)32(10-8-16-99-4)69-46(86)29(3)67-49(89)34(20-81)72-53(40)93/h19,27-29,31-42,44,81-83H,5-18,20-26,60H2,1-4H3,(H2,61,85)(H,64,66)(H,67,89)(H,68,84)(H,69,86)(H,70,94)(H,71,90)(H,72,93)(H,73,92)(H,74,87)(H,75,88)(H,76,91)(H,77,96)(H,78,95)(H4,62,63,65)/t29-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,44-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	41	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