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Ligand

NameCID 44388678
Molecular formulaC204H349N55O61S
IUPAC name(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
Molecular weight4580.42
Hydrogen bond acceptor68
Hydrogen bond donor59
XlogP-17.1
SynonymsN/A
Inchi KeyAOBJJQIWMJXTDK-APGHYDMVSA-N
Inchi IDInChI=1S/C204H349N55O61S/c1-31-106(22)158(251-179(296)127(65-73-154(275)276)237-196(313)159(107(23)32-2)252-180(297)128(74-84-321-30)235-171(288)117(52-39-43-78-208)224-172(289)118(53-44-79-218-203(214)215)228-181(298)129(85-98(6)7)240-185(302)133(89-102(14)15)246-194(311)157(105(20)21)250-189(306)134(90-103(16)17)245-192(309)141-55-46-82-258(141)200(317)139(91-104(18)19)248-188(305)137(94-155(277)278)247-197(314)160(108(24)33-3)253-191(308)140(97-260)249-198(315)161(109(25)34-4)254-193(310)142-56-47-83-259(142)201(318)143-57-48-81-257(143)150(268)96-220-166(283)120-61-69-149(267)223-120)195(312)236-126(64-72-153(273)274)178(295)227-115(50-37-41-76-206)169(286)232-123(60-68-146(211)264)175(292)234-125(63-71-152(271)272)177(294)226-116(51-38-42-77-207)170(287)233-124(62-70-151(269)270)176(293)225-114(49-36-40-75-205)168(285)231-122(59-67-145(210)263)174(291)230-121(58-66-144(209)262)167(284)222-111(27)164(281)221-112(28)165(282)238-135(92-147(212)265)187(304)243-136(93-148(213)266)186(303)229-119(54-45-80-219-204(216)217)173(290)239-130(86-99(8)9)182(299)241-131(87-100(10)11)183(300)242-132(88-101(12)13)184(301)244-138(95-156(279)280)190(307)256-163(113(29)261)199(316)255-162(202(319)320)110(26)35-5/h98-143,157-163,260-261H,31-97,205-208H2,1-30H3,(H2,209,262)(H2,210,263)(H2,211,264)(H2,212,265)(H2,213,266)(H,220,283)(H,221,281)(H,222,284)(H,223,267)(H,224,289)(H,225,293)(H,226,294)(H,227,295)(H,228,298)(H,229,303)(H,230,291)(H,231,285)(H,232,286)(H,233,287)(H,234,292)(H,235,288)(H,236,312)(H,237,313)(H,238,282)(H,239,290)(H,240,302)(H,241,299)(H,242,300)(H,243,304)(H,244,301)(H,245,309)(H,246,311)(H,247,314)(H,248,305)(H,249,315)(H,250,306)(H,251,296)(H,252,297)(H,253,308)(H,254,310)(H,255,316)(H,256,307)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,319,320)(H4,214,215,218)(H4,216,217,219)/t106-,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-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,157-,158-,159-,160-,161-,162-,163-/m0/s1
PubChem CID44388678
ChEMBLCHEMBL438601
IUPHARN/A
BindingDB50158990
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
10094Corticotropin-releasing factor receptor 1P35347Crhr1Mus musculus (Mouse)415
10095Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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