BDBM50442975 CHEMBL3085807

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](CC1CCCCC1)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=AATIFZUMRHSDJB-BKYJBQPSSA-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 = 50442975   

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)	BDBM50442975 (CHEMBL3085807) 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](CC1CCCCC1)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/C60H88N18O13/c1-34(2)25-42(53(85)69-40(22-14-24-68-59(65)66-3)52(84)70-41(50(64)82)27-35-15-7-4-8-16-35)76-60(91)78-77-58(90)44(29-37-19-11-6-12-20-37)73-57(89)47(33-79)75-56(88)46(31-49(63)81)74-54(86)43(28-36-17-9-5-10-18-36)72-55(87)45(30-48(62)80)71-51(83)39(61)26-38-21-13-23-67-32-38/h4,6-8,11-13,15-16,19-21,23,32,34,36,39-47,79H,5,9-10,14,17-18,22,24-31,33,61H2,1-3H3,(H2,62,80)(H2,63,81)(H2,64,82)(H,69,85)(H,70,84)(H,71,83)(H,72,87)(H,73,89)(H,74,86)(H,75,88)(H,77,90)(H3,65,66,68)(H2,76,78,91)/t39-,40+,41+,42+,43+,44+,45-,46+,47+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.180	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))	BDBM50442975 (CHEMBL3085807) 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](CC1CCCCC1)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/C60H88N18O13/c1-34(2)25-42(53(85)69-40(22-14-24-68-59(65)66-3)52(84)70-41(50(64)82)27-35-15-7-4-8-16-35)76-60(91)78-77-58(90)44(29-37-19-11-6-12-20-37)73-57(89)47(33-79)75-56(88)46(31-49(63)81)74-54(86)43(28-36-17-9-5-10-18-36)72-55(87)45(30-48(62)80)71-51(83)39(61)26-38-21-13-23-67-32-38/h4,6-8,11-13,15-16,19-21,23,32,34,36,39-47,79H,5,9-10,14,17-18,22,24-31,33,61H2,1-3H3,(H2,62,80)(H2,63,81)(H2,64,82)(H,69,85)(H,70,84)(H,71,83)(H,72,87)(H,73,89)(H,74,86)(H,75,88)(H,77,90)(H3,65,66,68)(H2,76,78,91)/t39-,40+,41+,42+,43+,44+,45-,46+,47+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	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