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Ligand

NameCID 77231997
Molecular formulaC208H345N57O62S
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-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)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 weight4668.44
Hydrogen bond acceptor70
Hydrogen bond donor61
XlogP-18.4
SynonymsN/A
Inchi KeyDWMUSKYWBWJLHJ-LMANMWKUSA-N
Inchi IDInChI=1S/C208H345N57O62S/c1-27-107(18)162(257-183(303)131(65-73-159(282)283)243-200(320)163(108(19)28-2)258-184(304)132(74-84-328-26)241-175(295)121(48-35-39-78-212)230-176(296)122(49-40-79-223-207(218)219)234-185(305)133(85-101(6)7)246-188(308)136(88-104(12)13)249-191(311)139(92-116-97-222-100-226-116)250-190(310)138(91-115-54-56-117(268)57-55-115)253-197(317)146-51-42-82-264(146)204(324)144(90-106(16)17)255-194(314)142(95-160(284)285)254-201(321)164(109(20)29-3)259-196(316)145(99-266)256-202(322)165(110(21)30-4)260-198(318)147-52-43-83-265(147)205(325)148-53-44-81-263(148)155(275)98-225-170(290)124-61-69-154(274)229-124)199(319)242-130(64-72-158(280)281)182(302)233-119(46-33-37-76-210)173(293)238-127(60-68-151(215)271)179(299)240-129(63-71-157(278)279)181(301)232-120(47-34-38-77-211)174(294)239-128(62-70-156(276)277)180(300)231-118(45-32-36-75-209)172(292)237-126(59-67-150(214)270)178(298)236-125(58-66-149(213)269)171(291)228-112(23)168(288)227-113(24)169(289)244-140(93-152(216)272)193(313)251-141(94-153(217)273)192(312)235-123(50-41-80-224-208(220)221)177(297)245-134(86-102(8)9)186(306)247-135(87-103(10)11)187(307)248-137(89-105(14)15)189(309)252-143(96-161(286)287)195(315)262-167(114(25)267)203(323)261-166(206(326)327)111(22)31-5/h54-57,97,100-114,118-148,162-167,266-268H,27-53,58-96,98-99,209-212H2,1-26H3,(H2,213,269)(H2,214,270)(H2,215,271)(H2,216,272)(H2,217,273)(H,222,226)(H,225,290)(H,227,288)(H,228,291)(H,229,274)(H,230,296)(H,231,300)(H,232,301)(H,233,302)(H,234,305)(H,235,312)(H,236,298)(H,237,292)(H,238,293)(H,239,294)(H,240,299)(H,241,295)(H,242,319)(H,243,320)(H,244,289)(H,245,297)(H,246,308)(H,247,306)(H,248,307)(H,249,311)(H,250,310)(H,251,313)(H,252,309)(H,253,317)(H,254,321)(H,255,314)(H,256,322)(H,257,303)(H,258,304)(H,259,316)(H,260,318)(H,261,323)(H,262,315)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,326,327)(H4,218,219,223)(H4,220,221,224)/t107-,108-,109-,110-,111-,112-,113-,114+,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-,147-,148-,162-,163-,164-,165-,166-,167-/m0/s1
PubChem CID77231997
ChEMBLCHEMBL438928
IUPHARN/A
BindingDB50158953
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
70728Corticotropin-releasing factor receptor 1P35347Crhr1Mus musculus (Mouse)415
70729Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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