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Ligand

NameCID 77231998
Molecular formulaC210H346N58O61S
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-(1H-indol-3-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 weight4691.48
Hydrogen bond acceptor69
Hydrogen bond donor61
XlogP-17.9
SynonymsN/A
Inchi KeyCDYMJVDSPXRDPB-JTPBDCCSSA-N
Inchi IDInChI=1S/C210H346N58O61S/c1-27-108(18)164(260-185(305)133(65-73-161(284)285)246-202(322)165(109(19)28-2)261-186(306)134(74-84-330-26)244-177(297)123(52-37-41-78-214)233-178(298)124(53-42-79-225-209(220)221)237-187(307)135(85-102(6)7)249-190(310)138(88-105(12)13)252-192(312)140(91-116-97-227-119-48-33-32-47-118(116)119)253-193(313)141(92-117-98-224-101-229-117)256-199(319)148-55-44-82-267(148)206(326)146(90-107(16)17)258-196(316)144(95-162(286)287)257-203(323)166(110(20)29-3)262-198(318)147(100-269)259-204(324)167(111(21)30-4)263-200(320)149-56-45-83-268(149)207(327)150-57-46-81-266(150)157(277)99-228-172(292)126-61-69-156(276)232-126)201(321)245-132(64-72-160(282)283)184(304)236-121(50-35-39-76-212)175(295)241-129(60-68-153(217)273)181(301)243-131(63-71-159(280)281)183(303)235-122(51-36-40-77-213)176(296)242-130(62-70-158(278)279)182(302)234-120(49-34-38-75-211)174(294)240-128(59-67-152(216)272)180(300)239-127(58-66-151(215)271)173(293)231-113(23)170(290)230-114(24)171(291)247-142(93-154(218)274)195(315)254-143(94-155(219)275)194(314)238-125(54-43-80-226-210(222)223)179(299)248-136(86-103(8)9)188(308)250-137(87-104(10)11)189(309)251-139(89-106(14)15)191(311)255-145(96-163(288)289)197(317)265-169(115(25)270)205(325)264-168(208(328)329)112(22)31-5/h32-33,47-48,97-98,101-115,120-150,164-169,227,269-270H,27-31,34-46,49-96,99-100,211-214H2,1-26H3,(H2,215,271)(H2,216,272)(H2,217,273)(H2,218,274)(H2,219,275)(H,224,229)(H,228,292)(H,230,290)(H,231,293)(H,232,276)(H,233,298)(H,234,302)(H,235,303)(H,236,304)(H,237,307)(H,238,314)(H,239,300)(H,240,294)(H,241,295)(H,242,296)(H,243,301)(H,244,297)(H,245,321)(H,246,322)(H,247,291)(H,248,299)(H,249,310)(H,250,308)(H,251,309)(H,252,312)(H,253,313)(H,254,315)(H,255,311)(H,256,319)(H,257,323)(H,258,316)(H,259,324)(H,260,305)(H,261,306)(H,262,318)(H,263,320)(H,264,325)(H,265,317)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,328,329)(H4,220,221,225)(H4,222,223,226)/t108-,109-,110-,111-,112-,113-,114-,115+,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-,149-,150-,164-,165-,166-,167-,168-,169-/m0/s1
PubChem CID77231998
ChEMBLCHEMBL428296
IUPHARN/A
BindingDB50158960
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
39684Corticotropin-releasing factor receptor 1P35347Crhr1Mus musculus (Mouse)415
39683Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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