BDBM50442977 CHEMBL3085806

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](CC(N)=O)NC(=O)[C@H](N)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=SVSKWIOARLZLTB-JVDOQQLISA-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 = 50442977   

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))	BDBM50442977 (CHEMBL3085806) 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](CC(N)=O)NC(=O)[C@H](N)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4| Show InChI InChI=1S/C62H83N19O13/c1-34(2)24-44(55(88)72-42(21-13-23-70-61(67)68-3)54(87)73-43(52(66)85)26-35-14-6-4-7-15-35)79-62(94)81-80-60(93)45(27-36-16-8-5-9-17-36)75-59(92)49(33-82)78-58(91)48(30-51(65)84)77-56(89)46(28-38-32-71-41-20-11-10-19-39(38)41)76-57(90)47(29-50(64)83)74-53(86)40(63)25-37-18-12-22-69-31-37/h4-12,14-20,22,31-32,34,40,42-49,71,82H,13,21,23-30,33,63H2,1-3H3,(H2,64,83)(H2,65,84)(H2,66,85)(H,72,88)(H,73,87)(H,74,86)(H,75,92)(H,76,90)(H,77,89)(H,78,91)(H,80,93)(H3,67,68,70)(H2,79,81,94)/t40-,42+,43+,44+,45+,46+,47+,48+,49+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.120	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)	BDBM50442977 (CHEMBL3085806) 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](CC(N)=O)NC(=O)[C@H](N)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4| Show InChI InChI=1S/C62H83N19O13/c1-34(2)24-44(55(88)72-42(21-13-23-70-61(67)68-3)54(87)73-43(52(66)85)26-35-14-6-4-7-15-35)79-62(94)81-80-60(93)45(27-36-16-8-5-9-17-36)75-59(92)49(33-82)78-58(91)48(30-51(65)84)77-56(89)46(28-38-32-71-41-20-11-10-19-39(38)41)76-57(90)47(29-50(64)83)74-53(86)40(63)25-37-18-12-22-69-31-37/h4-12,14-20,22,31-32,34,40,42-49,71,82H,13,21,23-30,33,63H2,1-3H3,(H2,64,83)(H2,65,84)(H2,66,85)(H,72,88)(H,73,87)(H,74,86)(H,75,92)(H,76,90)(H,77,89)(H,78,91)(H,80,93)(H3,67,68,70)(H2,79,81,94)/t40-,42+,43+,44+,45+,46+,47+,48+,49+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.140	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