Bioactive Compound Details

BioIDbio2548
Name(ALA 9)HUMAN NEUROPEPTIDE Y
ChEMBL IDCHEMBL2371697
Molecular FormulaC181H277N53O56S
Molecular Weight4123.59
Molecular Weight (Monoisotopic)4121.0177
TypeProtein
Max Phase--
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsNone
SmilesCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InchiInChI=1S/C181H277N53O56S/c1-16-88(7)140(170(282)224-121(77-133(185)243)159(271)216-116(71-87(5)6)162(274)229-141(89(8)17-2)171(283)230-142(95(14)237)172(284)212-108(31-22-63-198-180(191)192)148(260)210-109(53-56-132(184)242)151(263)214-114(177(289)290)32-23-64-199-181(193)194)228-163(275)119(75-99-43-51-104(241)52-44-99)219-158(270)120(76-100-82-195-85-200-100)220-150(262)107(30-21-62-197-179(189)190)209-155(267)115(70-86(3)4)215-146(258)91(10)202-164(276)126(83-235)226-157(269)118(74-98-41-49-103(240)50-42-98)218-156(268)117(73-97-39-47-102(239)48-40-97)217-149(261)106(29-20-61-196-178(187)188)206-143(255)90(9)201-147(259)112(59-69-291-15)211-160(272)123(80-138(251)252)222-153(265)111(55-58-136(247)248)208-144(256)92(11)203-166(278)128-33-24-65-231(128)173(285)94(13)205-154(266)122(79-137(249)250)221-152(264)110(54-57-135(245)246)207-145(257)93(12)204-167(279)129-34-26-68-234(129)176(288)125(78-134(186)244)225-161(273)124(81-139(253)254)223-168(280)131-36-27-67-233(131)175(287)113(28-18-19-60-182)213-165(277)127(84-236)227-169(281)130-35-25-66-232(130)174(286)105(183)72-96-37-45-101(238)46-38-96/h37-52,82,85-95,105-131,140-142,235-241H,16-36,53-81,83-84,182-183H2,1-15H3,(H2,184,242)(H2,185,243)(H2,186,244)(H,195,200)(H,201,259)(H,202,276)(H,203,278)(H,204,279)(H,205,266)(H,206,255)(H,207,257)(H,208,256)(H,209,267)(H,210,260)(H,211,272)(H,212,284)(H,213,277)(H,214,263)(H,215,258)(H,216,271)(H,217,261)(H,218,268)(H,219,270)(H,220,262)(H,221,264)(H,222,265)(H,223,280)(H,224,282)(H,225,273)(H,226,269)(H,227,281)(H,228,275)(H,229,274)(H,230,283)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,289,290)(H4,187,188,196)(H4,189,190,197)(H4,191,192,198)(H4,193,194,199)/t88-,89-,90-,91-,92-,93-,94-,95+,105-,106-,107-,108-,109-,110-,111-,112+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,140-,141-,142-/m0/s1
Inchi KeyONGOMKGBCHGWTD-KHOCSMJOSA-N
Molecular SpeciesNone
Targets1.0
Bioactivities4.0
Np Likeness ScoreNone
Records Key['(Ala 9) hNPY']
Records Name['(Ala 9)human Neuropeptide Y']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure