BDBM50406728 CHEMBL1790202

SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)C(C)(C)SSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(O)=O)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O

InChI Key: InChIKey=IFOWJNCHQURXSV-ASWZRQDNSA-N

Data: 1 Kd

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 1 hit for monomerid = 50406728   

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
Oxytocin receptor (RAT)	BDBM50406728 (CHEMBL1790202) Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)C(C)(C)SSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(O)=O)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O Show InChI InChI=1S/C45H70N12O13S2/c1-5-23(2)35-42(68)52-27(15-16-34(61)62)38(64)53-29(20-32(47)59)39(65)55-30(44(70)57-18-8-10-31(57)41(67)51-26(9-6-7-17-46)37(63)50-21-33(48)60)22-71-72-45(3,4)36(49)43(69)54-28(40(66)56-35)19-24-11-13-25(58)14-12-24/h11-14,23,26-31,35-36,58H,5-10,15-22,46,49H2,1-4H3,(H2,47,59)(H2,48,60)(H,50,63)(H,51,67)(H,52,68)(H,53,64)(H,54,69)(H,55,65)(H,56,66)(H,61,62)/t23-,26+,27-,28-,29+,30+,31-,35+,36+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	1.58E+3	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description In vitro Oxytocin receptor antagonistic activity against rat uterine strips				J Med Chem 35: 1558-63 (1992) BindingDB Entry DOI: 10.7270/Q2BC40RW
					More data for this Ligand-Target Pair