BDBM50030214 (S)-2-{2-[(6R,9S,12R)-6,9-Dibenzyl-12-(3-guanidino-propyl)-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16hexaaza-cycloicos-4-yl]-acetylamino}-4-methyl-pentanoic acid ((S)-1-carbamoyl-3-methylsulfanyl-propyl)-amide::CHEMBL304752

SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCNC(=O)CCC(=O)NCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(N)=O

InChI Key: InChIKey=WGEKOVQGZROQRH-FVXJUOQQSA-N

Data: 3 EC50

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 3 hits for monomerid = 50030214   

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
Neuromedin-K receptor (Homo sapiens (Human))	BDBM50030214 ((S)-2-{2-[(6R,9S,12R)-6,9-Dibenzyl-12-(3-guanidino...) Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCNC(=O)CCC(=O)NCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(N)=O Show InChI InChI=1S/C45H66N12O9S/c1-28(2)23-33(42(64)54-31(40(46)62)18-22-67-3)53-39(61)27-57-21-20-49-36(58)16-17-37(59)51-26-38(60)52-32(15-10-19-50-45(47)48)41(63)55-34(24-29-11-6-4-7-12-29)43(65)56-35(44(57)66)25-30-13-8-5-9-14-30/h4-9,11-14,28,31-35H,10,15-27H2,1-3H3,(H2,46,62)(H,49,58)(H,51,59)(H,52,60)(H,53,61)(H,54,64)(H,55,63)(H,56,65)(H4,47,48,50)/t31-,32+,33-,34-,35+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
Technische Universität München Curated by ChEMBL					Assay Description Tested for the biological activity and selectivity against NK-3 receptor				J Med Chem 37: 2145-52 (1994) BindingDB Entry DOI: 10.7270/Q2NG4PNN
					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50030214 ((S)-2-{2-[(6R,9S,12R)-6,9-Dibenzyl-12-(3-guanidino...) Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCNC(=O)CCC(=O)NCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(N)=O Show InChI InChI=1S/C45H66N12O9S/c1-28(2)23-33(42(64)54-31(40(46)62)18-22-67-3)53-39(61)27-57-21-20-49-36(58)16-17-37(59)51-26-38(60)52-32(15-10-19-50-45(47)48)41(63)55-34(24-29-11-6-4-7-12-29)43(65)56-35(44(57)66)25-30-13-8-5-9-14-30/h4-9,11-14,28,31-35H,10,15-27H2,1-3H3,(H2,46,62)(H,49,58)(H,51,59)(H,52,60)(H,53,61)(H,54,64)(H,55,63)(H,56,65)(H4,47,48,50)/t31-,32+,33-,34-,35+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a
Technische Universität München Curated by ChEMBL					Assay Description Tested for the biological activity and selectivity against NK-2 receptor				J Med Chem 37: 2145-52 (1994) BindingDB Entry DOI: 10.7270/Q2NG4PNN
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50030214 ((S)-2-{2-[(6R,9S,12R)-6,9-Dibenzyl-12-(3-guanidino...) Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCNC(=O)CCC(=O)NCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(N)=O Show InChI InChI=1S/C45H66N12O9S/c1-28(2)23-33(42(64)54-31(40(46)62)18-22-67-3)53-39(61)27-57-21-20-49-36(58)16-17-37(59)51-26-38(60)52-32(15-10-19-50-45(47)48)41(63)55-34(24-29-11-6-4-7-12-29)43(65)56-35(44(57)66)25-30-13-8-5-9-14-30/h4-9,11-14,28,31-35H,10,15-27H2,1-3H3,(H2,46,62)(H,49,58)(H,51,59)(H,52,60)(H,53,61)(H,54,64)(H,55,63)(H,56,65)(H4,47,48,50)/t31-,32+,33-,34-,35+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
Technische Universität München Curated by ChEMBL					Assay Description Tested for the biological activity and selectivity against NK-1 receptor				J Med Chem 37: 2145-52 (1994) BindingDB Entry DOI: 10.7270/Q2NG4PNN
					More data for this Ligand-Target Pair