BDBM50432245 CHEMBL2347511

SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O

InChI Key: InChIKey=IHQIQPDVEFSRDA-FSLKYBNLSA-N

Data: 1 IC50  1 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 2 hits for monomerid = 50432245   

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))	BDBM50432245 (CHEMBL2347511) Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O |r,wU:80.83,62.71,43.52,20.28,8.12,wD:72.79,54.60,32.41,4.4,(45.8,-105.89,;44.44,-105.1,;44.44,-103.58,;43.09,-102.79,;43.09,-101.27,;41.77,-100.51,;40.41,-101.29,;40.41,-102.81,;39.1,-100.53,;39.1,-98.97,;40.41,-98.21,;40.41,-96.64,;41.73,-98.97,;37.75,-101.31,;36.42,-100.55,;36.42,-98.99,;35.07,-101.33,;33.75,-100.56,;32.4,-101.35,;32.4,-102.87,;31.07,-100.58,;31.07,-99.02,;32.4,-98.26,;33.72,-99,;35.06,-98.23,;35.05,-96.68,;33.71,-95.92,;32.37,-96.7,;29.72,-101.37,;29.72,-102.91,;28.4,-100.61,;28.4,-99.05,;27.05,-101.39,;27.04,-102.91,;26.24,-104.25,;27.02,-105.61,;26.23,-106.93,;24.7,-106.92,;23.93,-105.57,;24.72,-104.24,;25.73,-100.63,;24.37,-101.4,;24.37,-102.93,;23.06,-100.64,;23.06,-99.08,;24.39,-98.31,;24.39,-96.77,;25.72,-96,;25.72,-94.47,;27.05,-93.7,;24.39,-93.7,;21.7,-101.42,;20.38,-100.66,;20.38,-99.1,;19.03,-101.45,;19.03,-102.97,;20.38,-103.75,;21.73,-102.97,;20.38,-105.27,;17.71,-100.68,;16.35,-101.47,;16.35,-102.99,;15.03,-100.7,;15.03,-99.14,;16.36,-98.37,;17.76,-98.98,;18.78,-97.82,;18,-96.49,;16.5,-96.82,;13.68,-101.48,;12.36,-100.72,;12.36,-99.16,;11.01,-101.5,;11.01,-103.03,;12.36,-103.81,;12.36,-105.34,;13.71,-106.11,;9.68,-100.73,;8.34,-101.5,;8.34,-103.05,;7.01,-100.73,;5.67,-101.51,;7.01,-99.19,;8.33,-98.44,;9.66,-99.2,;8.33,-96.87,;44.44,-100.49,;45.76,-101.25,;44.44,-98.92,)| Show InChI InChI=1S/C57H84N16O14S2/c1-32(2)23-40(52(83)67-37(48(59)79)18-21-88-4)66-45(74)30-64-55(86)44(25-34-15-10-7-11-16-34)73(3)56(87)43(24-33-13-8-6-9-14-33)72-50(81)38(17-12-20-63-57(60)61)69-54(85)42(28-47(77)78)71-53(84)41(26-35-29-62-31-65-35)70-51(82)39(19-22-89-5)68-49(80)36(58)27-46(75)76/h6-11,13-16,29,31-32,36-44H,12,17-28,30,58H2,1-5H3,(H2,59,79)(H,62,65)(H,64,86)(H,66,74)(H,67,83)(H,68,80)(H,69,85)(H,70,82)(H,71,84)(H,72,81)(H,75,76)(H,77,78)(H4,60,61,63)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis				Bioorg Med Chem 21: 2413-7 (2013) Article DOI: 10.1016/j.bmc.2013.01.036 BindingDB Entry DOI: 10.7270/Q20K29X2
					More data for this Ligand-Target Pair
Neuromedin-K receptor (Homo sapiens (Human))	BDBM50432245 (CHEMBL2347511) Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O |r,wU:80.83,62.71,43.52,20.28,8.12,wD:72.79,54.60,32.41,4.4,(45.8,-105.89,;44.44,-105.1,;44.44,-103.58,;43.09,-102.79,;43.09,-101.27,;41.77,-100.51,;40.41,-101.29,;40.41,-102.81,;39.1,-100.53,;39.1,-98.97,;40.41,-98.21,;40.41,-96.64,;41.73,-98.97,;37.75,-101.31,;36.42,-100.55,;36.42,-98.99,;35.07,-101.33,;33.75,-100.56,;32.4,-101.35,;32.4,-102.87,;31.07,-100.58,;31.07,-99.02,;32.4,-98.26,;33.72,-99,;35.06,-98.23,;35.05,-96.68,;33.71,-95.92,;32.37,-96.7,;29.72,-101.37,;29.72,-102.91,;28.4,-100.61,;28.4,-99.05,;27.05,-101.39,;27.04,-102.91,;26.24,-104.25,;27.02,-105.61,;26.23,-106.93,;24.7,-106.92,;23.93,-105.57,;24.72,-104.24,;25.73,-100.63,;24.37,-101.4,;24.37,-102.93,;23.06,-100.64,;23.06,-99.08,;24.39,-98.31,;24.39,-96.77,;25.72,-96,;25.72,-94.47,;27.05,-93.7,;24.39,-93.7,;21.7,-101.42,;20.38,-100.66,;20.38,-99.1,;19.03,-101.45,;19.03,-102.97,;20.38,-103.75,;21.73,-102.97,;20.38,-105.27,;17.71,-100.68,;16.35,-101.47,;16.35,-102.99,;15.03,-100.7,;15.03,-99.14,;16.36,-98.37,;17.76,-98.98,;18.78,-97.82,;18,-96.49,;16.5,-96.82,;13.68,-101.48,;12.36,-100.72,;12.36,-99.16,;11.01,-101.5,;11.01,-103.03,;12.36,-103.81,;12.36,-105.34,;13.71,-106.11,;9.68,-100.73,;8.34,-101.5,;8.34,-103.05,;7.01,-100.73,;5.67,-101.51,;7.01,-99.19,;8.33,-98.44,;9.66,-99.2,;8.33,-96.87,;44.44,-100.49,;45.76,-101.25,;44.44,-98.92,)| Show InChI InChI=1S/C57H84N16O14S2/c1-32(2)23-40(52(83)67-37(48(59)79)18-21-88-4)66-45(74)30-64-55(86)44(25-34-15-10-7-11-16-34)73(3)56(87)43(24-33-13-8-6-9-14-33)72-50(81)38(17-12-20-63-57(60)61)69-54(85)42(28-47(77)78)71-53(84)41(26-35-29-62-31-65-35)70-51(82)39(19-22-89-5)68-49(80)36(58)27-46(75)76/h6-11,13-16,29,31-32,36-44H,12,17-28,30,58H2,1-5H3,(H2,59,79)(H,62,65)(H,64,86)(H,66,74)(H,67,83)(H,68,80)(H,69,85)(H,70,82)(H,71,84)(H,72,81)(H,75,76)(H,77,78)(H4,60,61,63)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.0800	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Agonist activity at NK3R (unknown origin) transfected in CHO cells assessed as calcium influx at 10 mM				Bioorg Med Chem 21: 2413-7 (2013) Article DOI: 10.1016/j.bmc.2013.01.036 BindingDB Entry DOI: 10.7270/Q20K29X2
					More data for this Ligand-Target Pair