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Ligand

NameCID 77232001
Molecular formulaC208H345N57O61S
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-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]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 weight4652.45
Hydrogen bond acceptor69
Hydrogen bond donor60
XlogP-18.0
SynonymsN/A
Inchi KeyADCUPPRDMJSCSA-AJBJNSAWSA-N
Inchi IDInChI=1S/C208H345N57O61S/c1-27-108(18)162(257-183(302)131(66-74-159(281)282)243-200(319)163(109(19)28-2)258-184(303)132(75-85-327-26)241-175(294)121(53-38-42-79-212)230-176(295)122(54-43-80-223-207(218)219)234-185(304)133(86-102(6)7)246-188(307)136(89-105(12)13)249-190(309)138(92-116-48-33-32-34-49-116)250-191(310)139(93-117-98-222-101-226-117)253-197(316)146-56-45-83-264(146)204(323)144(91-107(16)17)255-194(313)142(96-160(283)284)254-201(320)164(110(20)29-3)259-196(315)145(100-266)256-202(321)165(111(21)30-4)260-198(317)147-57-46-84-265(147)205(324)148-58-47-82-263(148)155(274)99-225-170(289)124-62-70-154(273)229-124)199(318)242-130(65-73-158(279)280)182(301)233-119(51-36-40-77-210)173(292)238-127(61-69-151(215)270)179(298)240-129(64-72-157(277)278)181(300)232-120(52-37-41-78-211)174(293)239-128(63-71-156(275)276)180(299)231-118(50-35-39-76-209)172(291)237-126(60-68-150(214)269)178(297)236-125(59-67-149(213)268)171(290)228-113(23)168(287)227-114(24)169(288)244-140(94-152(216)271)193(312)251-141(95-153(217)272)192(311)235-123(55-44-81-224-208(220)221)177(296)245-134(87-103(8)9)186(305)247-135(88-104(10)11)187(306)248-137(90-106(14)15)189(308)252-143(97-161(285)286)195(314)262-167(115(25)267)203(322)261-166(206(325)326)112(22)31-5/h32-34,48-49,98,101-115,118-148,162-167,266-267H,27-31,35-47,50-97,99-100,209-212H2,1-26H3,(H2,213,268)(H2,214,269)(H2,215,270)(H2,216,271)(H2,217,272)(H,222,226)(H,225,289)(H,227,287)(H,228,290)(H,229,273)(H,230,295)(H,231,299)(H,232,300)(H,233,301)(H,234,304)(H,235,311)(H,236,297)(H,237,291)(H,238,292)(H,239,293)(H,240,298)(H,241,294)(H,242,318)(H,243,319)(H,244,288)(H,245,296)(H,246,307)(H,247,305)(H,248,306)(H,249,309)(H,250,310)(H,251,312)(H,252,308)(H,253,316)(H,254,320)(H,255,313)(H,256,321)(H,257,302)(H,258,303)(H,259,315)(H,260,317)(H,261,322)(H,262,314)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,325,326)(H4,218,219,223)(H4,220,221,224)/t108-,109-,110-,111-,112-,113-,114-,115+,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 CID77232001
ChEMBLCHEMBL436912
IUPHARN/A
BindingDB50158994
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
2133Corticotropin-releasing factor receptor 1P35347Crhr1Mus musculus (Mouse)415
2134Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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