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Ligand

NameCID 44388685
Molecular formulaC206H344N56O63S
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)-4-amino-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-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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 weight4645.41
Hydrogen bond acceptor70
Hydrogen bond donor61
XlogP-19.7
SynonymsN/A
Inchi KeyMMKRHRJIIWDURM-WALAHJQGSA-N
Inchi IDInChI=1S/C206H344N56O63S/c1-27-105(18)160(254-181(301)128(65-73-157(280)281)240-198(318)161(106(19)28-2)255-182(302)129(74-84-326-26)238-173(293)118(48-35-39-78-210)227-174(294)119(49-40-79-221-205(217)218)231-183(303)130(85-99(6)7)243-186(306)133(88-102(12)13)246-188(308)135(91-113-54-56-114(265)57-55-113)247-191(311)138(94-151(216)271)250-195(315)143-51-42-82-261(143)202(322)141(90-104(16)17)252-192(312)139(95-158(282)283)251-199(319)162(107(20)29-3)256-194(314)142(98-263)253-200(320)163(108(21)30-4)257-196(316)144-52-43-83-262(144)203(323)145-53-44-81-260(145)153(273)97-223-168(288)121-61-69-152(272)226-121)197(317)239-127(64-72-156(278)279)180(300)230-116(46-33-37-76-208)171(291)235-124(60-68-148(213)268)177(297)237-126(63-71-155(276)277)179(299)229-117(47-34-38-77-209)172(292)236-125(62-70-154(274)275)178(298)228-115(45-32-36-75-207)170(290)234-123(59-67-147(212)267)176(296)233-122(58-66-146(211)266)169(289)225-110(23)166(286)224-111(24)167(287)241-136(92-149(214)269)190(310)248-137(93-150(215)270)189(309)232-120(50-41-80-222-206(219)220)175(295)242-131(86-100(8)9)184(304)244-132(87-101(10)11)185(305)245-134(89-103(14)15)187(307)249-140(96-159(284)285)193(313)259-165(112(25)264)201(321)258-164(204(324)325)109(22)31-5/h54-57,99-112,115-145,160-165,263-265H,27-53,58-98,207-210H2,1-26H3,(H2,211,266)(H2,212,267)(H2,213,268)(H2,214,269)(H2,215,270)(H2,216,271)(H,223,288)(H,224,286)(H,225,289)(H,226,272)(H,227,294)(H,228,298)(H,229,299)(H,230,300)(H,231,303)(H,232,309)(H,233,296)(H,234,290)(H,235,291)(H,236,292)(H,237,297)(H,238,293)(H,239,317)(H,240,318)(H,241,287)(H,242,295)(H,243,306)(H,244,304)(H,245,305)(H,246,308)(H,247,311)(H,248,310)(H,249,307)(H,250,315)(H,251,319)(H,252,312)(H,253,320)(H,254,301)(H,255,302)(H,256,314)(H,257,316)(H,258,321)(H,259,313)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,324,325)(H4,217,218,221)(H4,219,220,222)/t105-,106-,107-,108-,109-,110-,111-,112+,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-,144-,145-,160-,161-,162-,163-,164-,165-/m0/s1
PubChem CID44388685
ChEMBLCHEMBL428127
IUPHARN/A
BindingDB50158964
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
209051Corticotropin-releasing factor receptor 1P35347Crhr1Mus musculus (Mouse)415
209052Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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