BDBM50238611 CHEMBL4097007

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](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)[C@@H](C)CC

InChI Key: InChIKey=ANABUEVIBLKVHJ-LQIOZKOMSA-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 = 50238611   

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))	BDBM50238611 (CHEMBL4097007) 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](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)[C@@H](C)CC |r| Show InChI InChI=1S/C62H100N18O18S5/c1-8-31(5)47-59(95)68-34(13-12-18-99-7)50(86)72-38(24-83)62(98)80-17-11-15-44(80)57(93)78-48(32(6)9-2)60(96)73-39(49(64)85)25-100-102-27-41-54(90)70-36(22-81)51(87)69-35(19-33-21-65-29-66-33)61(97)79-16-10-14-43(79)56(92)76-46(30(3)4)58(94)75-42(55(91)71-37(23-82)52(88)77-47)28-103-101-26-40(53(89)74-41)67-45(84)20-63/h21,29-32,34-44,46-48,81-83H,8-20,22-28,63H2,1-7H3,(H2,64,85)(H,65,66)(H,67,84)(H,68,95)(H,69,87)(H,70,90)(H,71,91)(H,72,86)(H,73,96)(H,74,89)(H,75,94)(H,76,92)(H,77,88)(H,78,93)/t31-,32-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,46-,47-,48-/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	75	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))	BDBM50238611 (CHEMBL4097007) 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](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)[C@@H](C)CC |r| Show InChI InChI=1S/C62H100N18O18S5/c1-8-31(5)47-59(95)68-34(13-12-18-99-7)50(86)72-38(24-83)62(98)80-17-11-15-44(80)57(93)78-48(32(6)9-2)60(96)73-39(49(64)85)25-100-102-27-41-54(90)70-36(22-81)51(87)69-35(19-33-21-65-29-66-33)61(97)79-16-10-14-43(79)56(92)76-46(30(3)4)58(94)75-42(55(91)71-37(23-82)52(88)77-47)28-103-101-26-40(53(89)74-41)67-45(84)20-63/h21,29-32,34-44,46-48,81-83H,8-20,22-28,63H2,1-7H3,(H2,64,85)(H,65,66)(H,67,84)(H,68,95)(H,69,87)(H,70,90)(H,71,91)(H,72,86)(H,73,96)(H,74,89)(H,75,94)(H,76,92)(H,77,88)(H,78,93)/t31-,32-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,46-,47-,48-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	50	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