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Ligand

NameCID 77232002
Molecular formulaC205H347N57O61S
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]-4-methylpentanoyl]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 weight4618.43
Hydrogen bond acceptor69
Hydrogen bond donor60
XlogP-18.3
SynonymsN/A
Inchi KeyXBVMCUAYUPEQRK-RPIJKSDZSA-N
Inchi IDInChI=1S/C205H347N57O61S/c1-29-106(20)159(254-180(299)128(63-71-156(278)279)240-197(316)160(107(21)30-2)255-181(300)129(72-82-324-28)238-172(291)118(50-37-41-76-209)227-173(292)119(51-42-77-220-204(215)216)231-182(301)130(83-99(6)7)243-185(304)133(86-102(12)13)246-188(307)136(90-114-95-219-98-223-114)247-187(306)135(88-104(16)17)250-194(313)143-53-44-80-261(143)201(320)141(89-105(18)19)252-191(310)139(93-157(280)281)251-198(317)161(108(22)31-3)256-193(312)142(97-263)253-199(318)162(109(23)32-4)257-195(314)144-54-45-81-262(144)202(321)145-55-46-79-260(145)152(271)96-222-167(286)121-59-67-151(270)226-121)196(315)239-127(62-70-155(276)277)179(298)230-116(48-35-39-74-207)170(289)235-124(58-66-148(212)267)176(295)237-126(61-69-154(274)275)178(297)229-117(49-36-40-75-208)171(290)236-125(60-68-153(272)273)177(296)228-115(47-34-38-73-206)169(288)234-123(57-65-147(211)266)175(294)233-122(56-64-146(210)265)168(287)225-111(25)165(284)224-112(26)166(285)241-137(91-149(213)268)190(309)248-138(92-150(214)269)189(308)232-120(52-43-78-221-205(217)218)174(293)242-131(84-100(8)9)183(302)244-132(85-101(10)11)184(303)245-134(87-103(14)15)186(305)249-140(94-158(282)283)192(311)259-164(113(27)264)200(319)258-163(203(322)323)110(24)33-5/h95,98-113,115-145,159-164,263-264H,29-94,96-97,206-209H2,1-28H3,(H2,210,265)(H2,211,266)(H2,212,267)(H2,213,268)(H2,214,269)(H,219,223)(H,222,286)(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,232,308)(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,243,304)(H,244,302)(H,245,303)(H,246,307)(H,247,306)(H,248,309)(H,249,305)(H,250,313)(H,251,317)(H,252,310)(H,253,318)(H,254,299)(H,255,300)(H,256,312)(H,257,314)(H,258,319)(H,259,311)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,322,323)(H4,215,216,220)(H4,217,218,221)/t106-,107-,108-,109-,110-,111-,112-,113+,115-,116-,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-,159-,160-,161-,162-,163-,164-/m0/s1
PubChem CID77232002
ChEMBLCHEMBL267635
IUPHARN/A
BindingDB50158997
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
387948Corticotropin-releasing factor receptor 1P35347Crhr1Mus musculus (Mouse)415
387947Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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