PTCIPSGQPCPYNENCCSQSCTFKENENGNTVKRCD


Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	LGFJJRDAHSFIEV-JNXUAVJYSA-N
Smiles	CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CS)C(=O)N4CCC[C@H]4C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc6ccccc6)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChI	InChI=1S/C159H248N48O59S6/c1-8-71(4)121(201-146(253)102(68-271)198-153(260)123(73(6)212)202-127(234)78-25-16-46-171-78)157(264)207-50-20-29-106(207)149(256)193-95(61-208)126(233)174-59-114(222)175-86(35-40-108(163)216)155(262)205-48-18-28-105(205)150(257)199-103(69-272)156(263)206-49-19-27-104(206)148(255)188-87(52-76-30-32-77(214)33-31-76)136(243)187-92(56-112(167)220)138(245)181-85(38-43-118(228)229)133(240)186-93(57-113(168)221)139(246)195-100(66-269)145(252)197-99(65-268)144(251)192-96(62-209)141(248)182-82(34-39-107(162)215)134(241)191-97(63-210)142(249)196-101(67-270)147(254)204-122(72(5)211)152(259)189-88(51-75-21-10-9-11-22-75)135(242)178-79(23-12-14-44-160)128(235)179-83(36-41-116(224)225)132(239)185-91(55-111(166)219)137(244)180-84(37-42-117(226)227)131(238)184-89(53-109(164)217)125(232)173-60-115(223)176-90(54-110(165)218)140(247)203-124(74(7)213)154(261)200-120(70(2)3)151(258)183-80(24-13-15-45-161)129(236)177-81(26-17-47-172-159(169)170)130(237)194-98(64-267)143(250)190-94(158(265)266)58-119(230)231/h9-11,21-22,30-33,70-74,78-106,120-124,171,208-214,267-272H,8,12-20,23-29,34-69,160-161H2,1-7H3,(H2,162,215)(H2,163,216)(H2,164,217)(H2,165,218)(H2,166,219)(H2,167,220)(H2,168,221)(H,173,232)(H,174,233)(H,175,222)(H,176,223)(H,177,236)(H,178,242)(H,179,235)(H,180,244)(H,181,245)(H,182,248)(H,183,258)(H,184,238)(H,185,239)(H,186,240)(H,187,243)(H,188,255)(H,189,259)(H,190,250)(H,191,241)(H,192,251)(H,193,256)(H,194,237)(H,195,246)(H,196,249)(H,197,252)(H,198,260)(H,199,257)(H,200,261)(H,201,253)(H,202,234)(H,203,247)(H,204,254)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,265,266)(H4,169,170,172)/t71-,72+,73+,74+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,120-,121-,122-,123-,124-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C159H248N48O59S6
Molecular Weight	3968.35
AlogP	None
Hydrogen Bond Acceptor	None
Hydrogen Bond Donor	None
Number of Rotational Bond	None
Polar Surface Area	None
Molecular species	None
Aromatic Rings	None
Heavy Atoms	None

Assay Description	Organism	Bioactivity	Reference
Insecticidal activity against Acheta domesticus assessed as death compound treated lateroventral thoracic injections between legs 2 and 3 using a 29-gauge needle measured after 48 hr	Acheta domesticus	400.0 pmol/g

Cross References

Resources	Reference
ChEMBL	CHEMBL2251850
PubChem	76329965

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).