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Ligand

NameCID 44388720
Molecular formulaC211H347N55O63S
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-(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 weight4694.48
Hydrogen bond acceptor70
Hydrogen bond donor61
XlogP-16.9
SynonymsN/A
Inchi KeyXYUPNXBTUPBQDO-OLTWCIOXSA-N
Inchi IDInChI=1S/C211H347N55O63S/c1-27-109(18)165(258-186(305)134(69-77-162(284)285)244-203(322)166(110(19)28-2)259-187(306)135(78-88-330-26)242-178(297)124(48-35-39-82-215)231-179(298)125(49-40-83-225-210(221)222)235-188(307)136(89-103(6)7)247-191(310)139(92-106(12)13)250-193(312)141(95-117-54-58-119(269)59-55-117)251-194(313)142(96-118-56-60-120(270)61-57-118)254-200(319)149-51-42-86-265(149)207(326)147(94-108(16)17)256-197(316)145(99-163(286)287)255-204(323)167(111(20)29-3)260-199(318)148(102-267)257-205(324)168(112(21)30-4)261-201(320)150-52-43-87-266(150)208(327)151-53-44-85-264(151)158(277)101-227-173(292)127-65-73-157(276)230-127)202(321)243-133(68-76-161(282)283)185(304)234-122(46-33-37-80-213)176(295)239-130(64-72-154(218)273)182(301)241-132(67-75-160(280)281)184(303)233-123(47-34-38-81-214)177(296)240-131(66-74-159(278)279)183(302)232-121(45-32-36-79-212)175(294)238-129(63-71-153(217)272)181(300)237-128(62-70-152(216)271)174(293)229-114(23)171(290)228-115(24)172(291)245-143(97-155(219)274)196(315)252-144(98-156(220)275)195(314)236-126(50-41-84-226-211(223)224)180(299)246-137(90-104(8)9)189(308)248-138(91-105(10)11)190(309)249-140(93-107(14)15)192(311)253-146(100-164(288)289)198(317)263-170(116(25)268)206(325)262-169(209(328)329)113(22)31-5/h54-61,103-116,121-151,165-170,267-270H,27-53,62-102,212-215H2,1-26H3,(H2,216,271)(H2,217,272)(H2,218,273)(H2,219,274)(H2,220,275)(H,227,292)(H,228,290)(H,229,293)(H,230,276)(H,231,298)(H,232,302)(H,233,303)(H,234,304)(H,235,307)(H,236,314)(H,237,300)(H,238,294)(H,239,295)(H,240,296)(H,241,301)(H,242,297)(H,243,321)(H,244,322)(H,245,291)(H,246,299)(H,247,310)(H,248,308)(H,249,309)(H,250,312)(H,251,313)(H,252,315)(H,253,311)(H,254,319)(H,255,323)(H,256,316)(H,257,324)(H,258,305)(H,259,306)(H,260,318)(H,261,320)(H,262,325)(H,263,317)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,328,329)(H4,221,222,225)(H4,223,224,226)/t109-,110-,111-,112-,113-,114-,115-,116+,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-,151-,165-,166-,167-,168-,169-,170-/m0/s1
PubChem CID44388720
ChEMBLCHEMBL442112
IUPHARN/A
BindingDB50158954
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
404191Corticotropin-releasing factor receptor 1P35347Crhr1Mus musculus (Mouse)415
404190Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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