BDBM50112626 CHEMBL442514::Carbocyanine derivative

SMILES: CSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(=O)CC[N+]1=C(C=CC=C\C=C\C=C2\N(CCC(O)=O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21

InChI Key: InChIKey=ONFGCWWSIAHLOC-UHFFFAOYSA-O

Data: 1 IC50

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 = 50112626   

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
Gastrin-Releasing peptide (RAT)	BDBM50112626 (CHEMBL442514 | Carbocyanine derivative) Show SMILES CSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(=O)CC[N+]1=C(C=CC=C\C=C\C=C2\N(CCC(O)=O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21 |w:87.90,89.92,c:87| Show InChI InChI=1S/C91H114N18O16S/c1-52(2)42-65(104-83(119)62(92)38-41-126-10)87(123)105-67(44-58-46-94-51-99-58)85(121)97-49-77(115)107-81(53(3)4)89(125)100-54(5)82(118)103-66(43-57-45-95-63-27-21-20-24-59(57)63)88(124)102-64(32-35-73(93)111)84(120)96-47-75(113)101-68(50-110)86(122)98-48-76(114)106-74(112)36-39-108-69-33-30-55-22-16-18-25-60(55)79(69)90(6,7)71(108)28-14-12-11-13-15-29-72-91(8,9)80-61-26-19-17-23-56(61)31-34-70(80)109(72)40-37-78(116)117/h11-31,33-34,45-46,51-54,62,64-68,81,95,110H,32,35-44,47-50,92H2,1-10H3,(H14-,93,94,96,97,98,99,100,101,102,103,104,105,106,107,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125)/p+1	KEGG GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description In vitro binding affinity of [111In]-DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J				J Med Chem 45: 2003-15 (2002) BindingDB Entry DOI: 10.7270/Q2CZ36GK
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