BDBM50442964 CHEMBL3085809

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](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=MZGMIASWPKEYNA-CDMMCNGGSA-N

Data: 2 KI  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 3 hits for monomerid = 50442964   

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
G-protein Coupled Receptor 54 (Homo sapiens (Human))	BDBM50442964 (CHEMBL3085809) 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](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4| Show InChI InChI=1S/C59H78N16O12/c1-33(2)25-44(53(82)67-42(19-12-24-65-58(63)64-3)52(81)68-43(50(62)79)27-34-13-6-4-7-14-34)73-59(87)75-74-57(86)45(28-35-15-8-5-9-16-35)70-56(85)48(32-76)72-55(84)47(30-49(61)78)71-54(83)46(29-37-31-66-41-18-11-10-17-39(37)41)69-51(80)40(60)26-36-20-22-38(77)23-21-36/h4-11,13-18,20-23,31,33,40,42-48,66,76-77H,12,19,24-30,32,60H2,1-3H3,(H2,61,78)(H2,62,79)(H,67,82)(H,68,81)(H,69,80)(H,70,85)(H,71,83)(H,72,84)(H,74,86)(H3,63,64,65)(H2,73,75,87)/t40-,42+,43+,44+,45+,46+,47+,48+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0440	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
KiSS-1 receptor (Rattus norvegicus)	BDBM50442964 (CHEMBL3085809) 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](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4| Show InChI InChI=1S/C59H78N16O12/c1-33(2)25-44(53(82)67-42(19-12-24-65-58(63)64-3)52(81)68-43(50(62)79)27-34-13-6-4-7-14-34)73-59(87)75-74-57(86)45(28-35-15-8-5-9-16-35)70-56(85)48(32-76)72-55(84)47(30-49(61)78)71-54(83)46(29-37-31-66-41-18-11-10-17-39(37)41)69-51(80)40(60)26-36-20-22-38(77)23-21-36/h4-11,13-18,20-23,31,33,40,42-48,66,76-77H,12,19,24-30,32,60H2,1-3H3,(H2,61,78)(H2,62,79)(H,67,82)(H,68,81)(H,69,80)(H,70,85)(H,71,83)(H,72,84)(H,74,86)(H3,63,64,65)(H2,73,75,87)/t40-,42+,43+,44+,45+,46+,47+,48+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0590	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))	BDBM50442964 (CHEMBL3085809) 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](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4| Show InChI InChI=1S/C59H78N16O12/c1-33(2)25-44(53(82)67-42(19-12-24-65-58(63)64-3)52(81)68-43(50(62)79)27-34-13-6-4-7-14-34)73-59(87)75-74-57(86)45(28-35-15-8-5-9-16-35)70-56(85)48(32-76)72-55(84)47(30-49(61)78)71-54(83)46(29-37-31-66-41-18-11-10-17-39(37)41)69-51(80)40(60)26-36-20-22-38(77)23-21-36/h4-11,13-18,20-23,31,33,40,42-48,66,76-77H,12,19,24-30,32,60H2,1-3H3,(H2,61,78)(H2,62,79)(H,67,82)(H,68,81)(H,69,80)(H,70,85)(H,71,83)(H,72,84)(H,74,86)(H3,63,64,65)(H2,73,75,87)/t40-,42+,43+,44+,45+,46+,47+,48+/m1/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	0.0570	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd. Curated by ChEMBL					Assay Description Agonist activity at human KISS1R expressed in CHO cells assessed as increase in calcium mobilization measured at 2 secs interval for 2 mins by fluo-4...				Bioorg Med Chem Lett 29: 654-658 (2019) Article DOI: 10.1016/j.bmcl.2018.12.016
					More data for this Ligand-Target Pair