BDBM50376897 CHEMBL406084

SMILES: CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)NCCCCCC(=O)NCC#Cc1cccc(c1)C#CCNC(=O)CCCCCNC(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1

InChI Key: InChIKey=LWAQPXNDCUXTJB-UHFFFAOYSA-N

Data: 1 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 1 hit for monomerid = 50376897   

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
Gonadotropin releasing hormone 1 (GnRHR1) (Homo sapiens (Human))	BDBM50376897 (CHEMBL406084) Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n2c1CN(CC(=O)NCCCCCC(=O)NCC#Cc1cccc(c1)C#CCNC(=O)CCCCCNC(=O)CN(Cc1c(nc2n(Cc3c(F)cccc3F)cc(C(=O)OCC)c(=O)n12)-c1ccc(NC(=O)NCC)cc1)Cc1ccccc1)Cc1ccccc1 Show InChI InChI=1S/C94H98F4N16O12/c1-5-99-91(123)105-69-44-40-67(41-45-69)85-79(113-87(119)73(89(121)125-7-3)57-111(93(113)107-85)55-71-75(95)34-22-35-76(71)96)59-109(53-65-26-13-9-14-27-65)61-83(117)103-48-19-11-17-38-81(115)101-50-24-32-63-30-21-31-64(52-63)33-25-51-102-82(116)39-18-12-20-49-104-84(118)62-110(54-66-28-15-10-16-29-66)60-80-86(68-42-46-70(47-43-68)106-92(124)100-6-2)108-94-112(56-72-77(97)36-23-37-78(72)98)58-74(88(120)114(80)94)90(122)126-8-4/h9-10,13-16,21-23,26-31,34-37,40-47,52,57-58H,5-8,11-12,17-20,38-39,48-51,53-56,59-62H2,1-4H3,(H,101,115)(H,102,116)(H,103,117)(H,104,118)(H2,99,105,123)(H2,100,106,124)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	930	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells				Bioorg Med Chem 16: 3744-58 (2008) Article DOI: 10.1016/j.bmc.2008.01.054 BindingDB Entry DOI: 10.7270/Q2NC623R
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