BDBM50096794 CHEMBL2370668::macrocyclic lipopeptidolactone derivative

SMILES: [H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](C)NC(=O)[C@@]([H])(NC(=O)C[C@@H](CCCCCCCCCCCCC)OC(=O)[C@H](CCCN)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@]1([H])[C@@H](O)CCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@@H](C)O)[C@@H](C)O)[C@H](O)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C

InChI Key: InChIKey=GYKNCGOPWBYWIE-ZCUTVTTISA-N

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 = 50096794   

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
Glucan Synthase (Candida albicans (Yeast))	BDBM50096794 (CHEMBL2370668 | macrocyclic lipopeptidolactone der...) Show SMILES [H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](C)NC(=O)[C@@]([H])(NC(=O)C[C@@H](CCCCCCCCCCCCC)OC(=O)[C@H](CCCN)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@]1([H])[C@@H](O)CCN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@@H](C)O)[C@@H](C)O)[C@H](O)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C Show InChI InChI=1S/C72H118N14O23/c1-10-11-12-13-14-15-16-17-18-19-20-22-46-33-53(95)79-56(39(5)87)66(101)76-38(4)62(97)78-48(31-43-24-26-45(108-9)27-25-43)63(98)81-55(37(2)3)70(105)86-36-44(91)32-49(86)64(99)82-58(41(7)89)68(103)83-59(42(8)90)71(106)85-30-28-50(92)61(85)69(104)84-60(51(93)34-52(74)94)65(100)75-35-54(96)80-57(40(6)88)67(102)77-47(23-21-29-73)72(107)109-46/h24-27,37-42,44,46-51,55-61,87-93H,10-23,28-36,73H2,1-9H3,(H2,74,94)(H,75,100)(H,76,101)(H,77,102)(H,78,97)(H,79,95)(H,80,96)(H,81,98)(H,82,99)(H,83,103)(H,84,104)/t38-,39-,40-,41-,42-,44-,46-,47+,48+,49+,50+,51-,55+,56+,57+,58+,59+,60+,61+/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Nippon Roche Research Center Curated by ChEMBL					Assay Description Inhibition of 1,3-beta-D-glucan synthase (GS) from candida albicans				Bioorg Med Chem Lett 11: 395-8 (2001) BindingDB Entry DOI: 10.7270/Q28051W2
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