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Ligand

NameCID 44388681
Molecular formulaC207H347N55O61S
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]-3-phenylpropanoyl]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 weight4614.44
Hydrogen bond acceptor68
Hydrogen bond donor59
XlogP-16.8
SynonymsN/A
Inchi KeyMIQMXHBUVJQRJU-ITUCDHTQSA-N
Inchi IDInChI=1S/C207H347N55O61S/c1-29-108(20)161(254-182(299)130(68-76-157(278)279)240-199(316)162(109(21)30-2)255-183(300)131(77-87-324-28)238-174(291)120(55-40-44-81-211)227-175(292)121(56-45-82-221-206(217)218)231-184(301)132(88-101(6)7)243-188(305)136(92-105(14)15)249-197(314)160(107(18)19)253-192(309)137(94-116-50-35-34-36-51-116)248-195(312)144-58-47-85-261(144)203(320)142(93-106(16)17)251-191(308)140(97-158(280)281)250-200(317)163(110(22)31-3)256-194(311)143(100-263)252-201(318)164(111(23)32-4)257-196(313)145-59-48-86-262(145)204(321)146-60-49-84-260(146)153(271)99-223-169(286)123-64-72-152(270)226-123)198(315)239-129(67-75-156(276)277)181(298)230-118(53-38-42-79-209)172(289)235-126(63-71-149(214)267)178(295)237-128(66-74-155(274)275)180(297)229-119(54-39-43-80-210)173(290)236-127(65-73-154(272)273)179(296)228-117(52-37-41-78-208)171(288)234-125(62-70-148(213)266)177(294)233-124(61-69-147(212)265)170(287)225-113(25)167(284)224-114(26)168(285)241-138(95-150(215)268)190(307)246-139(96-151(216)269)189(306)232-122(57-46-83-222-207(219)220)176(293)242-133(89-102(8)9)185(302)244-134(90-103(10)11)186(303)245-135(91-104(12)13)187(304)247-141(98-159(282)283)193(310)259-166(115(27)264)202(319)258-165(205(322)323)112(24)33-5/h34-36,50-51,101-115,117-146,160-166,263-264H,29-33,37-49,52-100,208-211H2,1-28H3,(H2,212,265)(H2,213,266)(H2,214,267)(H2,215,268)(H2,216,269)(H,223,286)(H,224,284)(H,225,287)(H,226,270)(H,227,292)(H,228,296)(H,229,297)(H,230,298)(H,231,301)(H,232,306)(H,233,294)(H,234,288)(H,235,289)(H,236,290)(H,237,295)(H,238,291)(H,239,315)(H,240,316)(H,241,285)(H,242,293)(H,243,305)(H,244,302)(H,245,303)(H,246,307)(H,247,304)(H,248,312)(H,249,314)(H,250,317)(H,251,308)(H,252,318)(H,253,309)(H,254,299)(H,255,300)(H,256,311)(H,257,313)(H,258,319)(H,259,310)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,322,323)(H4,217,218,221)(H4,219,220,222)/t108-,109-,110-,111-,112-,113-,114-,115+,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-,146-,160-,161-,162-,163-,164-,165-,166-/m0/s1
PubChem CID44388681
ChEMBLCHEMBL436914
IUPHARN/A
BindingDB50158999
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
206389Corticotropin-releasing factor receptor 1P35347Crhr1Mus musculus (Mouse)415
206390Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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