BDBM50238607 CHEMBL4069809

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](C)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=GXKLFRIHXYRVFR-YZNLMDIWSA-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 = 50238607   

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))	BDBM50238607 (CHEMBL4069809) 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](C)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/C56H88N18O18S5/c1-26(2)42-54(90)71-38-24-97-95-22-36(63-41(78)16-57)49(85)70-37(50(86)67-33(19-76)48(84)65-31(15-29-17-59-25-60-29)55(91)73-12-7-11-40(73)53(89)72-42)23-96-94-21-35(43(58)79)69-45(81)28(4)62-52(88)39-10-6-13-74(39)56(92)34(20-77)68-46(82)30(9-8-14-93-5)64-44(80)27(3)61-47(83)32(18-75)66-51(38)87/h17,25-28,30-40,42,75-77H,6-16,18-24,57H2,1-5H3,(H2,58,79)(H,59,60)(H,61,83)(H,62,88)(H,63,78)(H,64,80)(H,65,84)(H,66,87)(H,67,86)(H,68,82)(H,69,81)(H,70,85)(H,71,90)(H,72,89)/t27-,28-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,42-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
Hainan University Curated by ChEMBL					Assay Description Inhibition of noradrenaline 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
Neuronal acetylcholine receptor Alpha-3/Beta-4 (Rattus norvegicus (Rat))	BDBM50238607 (CHEMBL4069809) 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](C)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/C56H88N18O18S5/c1-26(2)42-54(90)71-38-24-97-95-22-36(63-41(78)16-57)49(85)70-37(50(86)67-33(19-76)48(84)65-31(15-29-17-59-25-60-29)55(91)73-12-7-11-40(73)53(89)72-42)23-96-94-21-35(43(58)79)69-45(81)28(4)62-52(88)39-10-6-13-74(39)56(92)34(20-77)68-46(82)30(9-8-14-93-5)64-44(80)27(3)61-47(83)32(18-75)66-51(38)87/h17,25-28,30-40,42,75-77H,6-16,18-24,57H2,1-5H3,(H2,58,79)(H,59,60)(H,61,83)(H,62,88)(H,63,78)(H,64,80)(H,65,84)(H,66,87)(H,67,86)(H,68,82)(H,69,81)(H,70,85)(H,71,90)(H,72,89)/t27-,28-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,42-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	16	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