BDBM50442970 CHEMBL3087930

SMILES: CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=CEWNJUYXNWFJPJ-QNDLOMJDSA-N

Data: 2 KI

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 = 50442970   

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
KiSS-1 receptor (Rattus norvegicus)	BDBM50442970 (CHEMBL3087930) Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4| Show InChI InChI=1S/C56H81N17O15/c1-29(2)22-38(49(82)64-36(16-11-21-63-55(61)62-4)48(81)65-37(46(60)79)24-31-12-7-5-8-13-31)70-56(88)73-72-53(86)39(25-32-14-9-6-10-15-32)67-52(85)42(28-74)69-50(83)40(26-43(58)77)68-54(87)45(30(3)75)71-51(84)41(27-44(59)78)66-47(80)35(57)23-33-17-19-34(76)20-18-33/h5-10,12-15,17-20,29-30,35-42,45,74-76H,11,16,21-28,57H2,1-4H3,(H2,58,77)(H2,59,78)(H2,60,79)(H,64,82)(H,65,81)(H,66,80)(H,67,85)(H,68,87)(H,69,83)(H,71,84)(H,72,86)(H3,61,62,63)(H2,70,73,88)/t30-,35-,36+,37+,38+,39+,40+,41-,42+,45+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd Curated by ChEMBL					Assay Description Binding affinity to rat KISS1R				J Med Chem 56: 8298-307 (2013) Article DOI: 10.1021/jm401056w BindingDB Entry DOI: 10.7270/Q25M675S
					More data for this Ligand-Target Pair
G-protein Coupled Receptor 54 (Homo sapiens (Human))	BDBM50442970 (CHEMBL3087930) Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4| Show InChI InChI=1S/C56H81N17O15/c1-29(2)22-38(49(82)64-36(16-11-21-63-55(61)62-4)48(81)65-37(46(60)79)24-31-12-7-5-8-13-31)70-56(88)73-72-53(86)39(25-32-14-9-6-10-15-32)67-52(85)42(28-74)69-50(83)40(26-43(58)77)68-54(87)45(30(3)75)71-51(84)41(27-44(59)78)66-47(80)35(57)23-33-17-19-34(76)20-18-33/h5-10,12-15,17-20,29-30,35-42,45,74-76H,11,16,21-28,57H2,1-4H3,(H2,58,77)(H2,59,78)(H2,60,79)(H,64,82)(H,65,81)(H,66,80)(H,67,85)(H,68,87)(H,69,83)(H,71,84)(H,72,86)(H3,61,62,63)(H2,70,73,88)/t30-,35-,36+,37+,38+,39+,40+,41-,42+,45+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd Curated by ChEMBL					Assay Description Binding affinity to human KISS1R expressed in CHO cell membranes				J Med Chem 56: 8298-307 (2013) Article DOI: 10.1021/jm401056w BindingDB Entry DOI: 10.7270/Q25M675S
					More data for this Ligand-Target Pair