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Ligand

NameBDBM50158974
Molecular formulaC205H343N55O61S
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)-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]propanoyl]amino]-3-phenylpropanoyl]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 weight4586.38
Hydrogen bond acceptor68
Hydrogen bond donor61
XlogP-17.1
SynonymsN/A
Inchi KeyKFPBFLYCQZHMDH-FODFUAKWSA-N
Inchi IDInChI=1S/C205H343N55O61S/c1-28-106(18)159(252-181(298)129(67-75-156(276)277)239-197(314)160(107(19)29-2)253-182(299)130(76-86-322-27)237-173(290)119(54-39-43-80-209)226-174(291)120(55-44-81-219-204(215)216)230-183(300)131(87-100(6)7)243-186(303)134(90-103(12)13)246-188(305)136(93-115-49-34-33-35-50-115)240-167(284)113(25)224-194(311)143-57-46-84-259(143)201(318)141(92-105(16)17)250-191(308)139(96-157(278)279)249-198(315)161(108(20)30-3)254-193(310)142(99-261)251-199(316)162(109(21)31-4)255-195(312)144-58-47-85-260(144)202(319)145-59-48-83-258(145)152(269)98-221-168(285)122-63-71-151(268)225-122)196(313)238-128(66-74-155(274)275)180(297)229-117(52-37-41-78-207)171(288)234-125(62-70-148(212)265)177(294)236-127(65-73-154(272)273)179(296)228-118(53-38-42-79-208)172(289)235-126(64-72-153(270)271)178(295)227-116(51-36-40-77-206)170(287)233-124(61-69-147(211)264)176(293)232-123(60-68-146(210)263)169(286)223-111(23)165(282)222-112(24)166(283)241-137(94-149(213)266)190(307)247-138(95-150(214)267)189(306)231-121(56-45-82-220-205(217)218)175(292)242-132(88-101(8)9)184(301)244-133(89-102(10)11)185(302)245-135(91-104(14)15)187(304)248-140(97-158(280)281)192(309)257-164(114(26)262)200(317)256-163(203(320)321)110(22)32-5/h33-35,49-50,100-114,116-145,159-164,261-262H,28-32,36-48,51-99,206-209H2,1-27H3,(H2,210,263)(H2,211,264)(H2,212,265)(H2,213,266)(H2,214,267)(H,221,285)(H,222,282)(H,223,286)(H,224,311)(H,225,268)(H,226,291)(H,227,295)(H,228,296)(H,229,297)(H,230,300)(H,231,306)(H,232,293)(H,233,287)(H,234,288)(H,235,289)(H,236,294)(H,237,290)(H,238,313)(H,239,314)(H,240,284)(H,241,283)(H,242,292)(H,243,303)(H,244,301)(H,245,302)(H,246,305)(H,247,307)(H,248,304)(H,249,315)(H,250,308)(H,251,316)(H,252,298)(H,253,299)(H,254,310)(H,255,312)(H,256,317)(H,257,309)(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)/t106-,107-,108-,109-,110-,111-,112-,113-,114+,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 CID91933197
ChEMBLCHEMBL428809
IUPHARN/A
BindingDB50158974
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
167961Corticotropin-releasing factor receptor 1P35347Crhr1Mus musculus (Mouse)415
167962Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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