BDBM50100335 CHEMBL2371681::RO-09-3655 derivative

SMILES: [H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@@]([H])(NC(=O)C[C@@H](CCCCCCCCCCCCC)OC(=O)[C@H](CCCN(CCN)C(=O)[C@H](CCCN)N(CCN)CCN)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=HAIITWNVASIXME-UIEXKLOXSA-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 = 50100335   

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))	BDBM50100335 (CHEMBL2371681 | RO-09-3655 derivative) Show SMILES [H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@@]([H])(NC(=O)C[C@@H](CCCCCCCCCCCCC)OC(=O)[C@H](CCCN(CCN)C(=O)[C@H](CCCN)N(CCN)CCN)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/C82H141N19O24/c1-9-10-11-12-13-14-15-16-17-18-19-22-54-41-62(111)92-65(47(5)102)75(117)89-46(4)71(113)91-56(39-51-25-27-52(106)28-26-51)72(114)94-64(45(2)3)80(122)101-44-53(107)40-58(101)73(115)95-67(49(7)104)77(119)96-68(50(8)105)81(123)100-35-29-59(108)70(100)78(120)97-69(60(109)42-61(87)110)74(116)88-43-63(112)93-66(48(6)103)76(118)90-55(82(124)125-54)23-21-34-99(38-33-86)79(121)57(24-20-30-83)98(36-31-84)37-32-85/h25-28,45-50,53-60,64-70,102-109H,9-24,29-44,83-86H2,1-8H3,(H2,87,110)(H,88,116)(H,89,117)(H,90,118)(H,91,113)(H,92,111)(H,93,112)(H,94,114)(H,95,115)(H,96,119)(H,97,120)/t46-,47-,48-,49-,50-,53-,54-,55+,56+,57+,58+,59+,60-,64+,65+,66+,67+,68+,69+,70+/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Nippon Roche Research Center Curated by ChEMBL					Assay Description In vitro inhibitory activity against Beta glucan synthase				Bioorg Med Chem Lett 11: 1273-6 (2001) BindingDB Entry DOI: 10.7270/Q2CN74FQ
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