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Ligand

NameBDBM50158979
Molecular formulaC215H349N55O62S
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]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]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 weight4728.54
Hydrogen bond acceptor69
Hydrogen bond donor62
XlogP-14.6
SynonymsN/A
Inchi KeyPDNJMGZTJKXUFL-RPMXMODKSA-N
Inchi IDInChI=1S/C215H349N55O62S/c1-27-112(18)169(262-190(308)138(72-80-166(287)288)248-207(325)170(113(19)28-2)263-191(309)139(81-91-333-26)246-182(300)128(55-37-41-85-219)235-183(301)129(56-43-86-229-214(225)226)239-192(310)140(92-106(6)7)251-195(313)143(95-109(12)13)254-198(316)146(99-122-50-42-49-121-48-32-33-51-124(121)122)255-197(315)145(98-120-61-63-123(273)64-62-120)258-204(322)153-58-45-89-269(153)211(329)151(97-111(16)17)260-201(319)149(102-167(289)290)259-208(326)171(114(20)29-3)264-203(321)152(105-271)261-209(327)172(115(21)30-4)265-205(323)154-59-46-90-270(154)212(330)155-60-47-88-268(155)162(280)104-231-177(295)131-68-76-161(279)234-131)206(324)247-137(71-79-165(285)286)189(307)238-126(53-35-39-83-217)180(298)243-134(67-75-158(222)276)186(304)245-136(70-78-164(283)284)188(306)237-127(54-36-40-84-218)181(299)244-135(69-77-163(281)282)187(305)236-125(52-34-38-82-216)179(297)242-133(66-74-157(221)275)185(303)241-132(65-73-156(220)274)178(296)233-117(23)175(293)232-118(24)176(294)249-147(100-159(223)277)200(318)256-148(101-160(224)278)199(317)240-130(57-44-87-230-215(227)228)184(302)250-141(93-107(8)9)193(311)252-142(94-108(10)11)194(312)253-144(96-110(14)15)196(314)257-150(103-168(291)292)202(320)267-174(119(25)272)210(328)266-173(213(331)332)116(22)31-5/h32-33,42,48-51,61-64,106-119,125-155,169-174,271-273H,27-31,34-41,43-47,52-60,65-105,216-219H2,1-26H3,(H2,220,274)(H2,221,275)(H2,222,276)(H2,223,277)(H2,224,278)(H,231,295)(H,232,293)(H,233,296)(H,234,279)(H,235,301)(H,236,305)(H,237,306)(H,238,307)(H,239,310)(H,240,317)(H,241,303)(H,242,297)(H,243,298)(H,244,299)(H,245,304)(H,246,300)(H,247,324)(H,248,325)(H,249,294)(H,250,302)(H,251,313)(H,252,311)(H,253,312)(H,254,316)(H,255,315)(H,256,318)(H,257,314)(H,258,322)(H,259,326)(H,260,319)(H,261,327)(H,262,308)(H,263,309)(H,264,321)(H,265,323)(H,266,328)(H,267,320)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,331,332)(H4,225,226,229)(H4,227,228,230)/t112-,113-,114-,115-,116-,117-,118-,119+,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-,152-,153-,154-,155-,169-,170-,171-,172-,173-,174-/m0/s1
PubChem CID91933202
ChEMBLCHEMBL427811
IUPHARN/A
BindingDB50158979
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
257117Corticotropin-releasing factor receptor 1P35347Crhr1Mus musculus (Mouse)415
257118Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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