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Ligand

NameBDBM50158970
Molecular formulaC205H351N55O61S
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)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-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-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]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-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
Molecular weight4594.45
Hydrogen bond acceptor68
Hydrogen bond donor61
XlogP-16.0
SynonymsN/A
Inchi KeyITEHNJXIICTCNU-RUWZNVMYSA-N
Inchi IDInChI=1S/C205H351N55O61S/c1-31-105(20)157(250-180(297)128(67-75-154(276)277)238-195(312)158(106(21)32-2)251-181(298)129(76-86-322-30)236-172(289)118(54-41-45-80-209)225-173(290)119(55-46-81-219-204(215)216)229-182(299)130(87-99(8)9)241-186(303)134(91-103(16)17)246-197(314)161(109(24)35-5)255-199(316)162(110(25)36-6)254-192(309)141-57-48-84-259(141)201(318)139(92-104(18)19)248-189(306)137(95-155(278)279)247-196(313)159(107(22)33-3)252-191(308)140(98-261)249-198(315)160(108(23)34-4)253-193(310)142-58-49-85-260(142)202(319)143-59-50-83-258(143)150(269)97-221-167(284)121-63-71-149(268)224-121)194(311)237-127(66-74-153(274)275)179(296)228-116(52-39-43-78-207)170(287)233-124(62-70-146(212)265)176(293)235-126(65-73-152(272)273)178(295)227-117(53-40-44-79-208)171(288)234-125(64-72-151(270)271)177(294)226-115(51-38-42-77-206)169(286)232-123(61-69-145(211)264)175(292)231-122(60-68-144(210)263)168(285)223-112(27)165(282)222-113(28)166(283)239-135(93-147(213)266)188(305)244-136(94-148(214)267)187(304)230-120(56-47-82-220-205(217)218)174(291)240-131(88-100(10)11)183(300)242-132(89-101(12)13)184(301)243-133(90-102(14)15)185(302)245-138(96-156(280)281)190(307)257-164(114(29)262)200(317)256-163(203(320)321)111(26)37-7/h99-143,157-164,261-262H,31-98,206-209H2,1-30H3,(H2,210,263)(H2,211,264)(H2,212,265)(H2,213,266)(H2,214,267)(H,221,284)(H,222,282)(H,223,285)(H,224,268)(H,225,290)(H,226,294)(H,227,295)(H,228,296)(H,229,299)(H,230,304)(H,231,292)(H,232,286)(H,233,287)(H,234,288)(H,235,293)(H,236,289)(H,237,311)(H,238,312)(H,239,283)(H,240,291)(H,241,303)(H,242,300)(H,243,301)(H,244,305)(H,245,302)(H,246,314)(H,247,313)(H,248,306)(H,249,315)(H,250,297)(H,251,298)(H,252,308)(H,253,310)(H,254,309)(H,255,316)(H,256,317)(H,257,307)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,320,321)(H4,215,216,219)(H4,217,218,220)/t105-,106-,107-,108-,109-,110-,111-,112-,113-,114+,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-,157-,158-,159-,160-,161-,162-,163-,164-/m0/s1
PubChem CID91933194
ChEMBLCHEMBL441564
IUPHARN/A
BindingDB50158970
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
141249Corticotropin-releasing factor receptor 1P35347Crhr1Mus musculus (Mouse)415
141248Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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