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Ligand

NameBDBM50158998
Molecular formulaC204H347N55O63S
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)-4-carboxy-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]butanoyl]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 weight4610.4
Hydrogen bond acceptor70
Hydrogen bond donor62
XlogP-17.8
SynonymsN/A
Inchi KeyLAYWQQQYCONCBQ-YVLOLZEYSA-N
Inchi IDInChI=1S/C204H347N55O63S/c1-29-105(20)158(251-180(299)127(64-73-155(277)278)238-196(315)159(106(21)30-2)252-181(300)128(74-84-323-28)236-171(290)116(50-37-41-78-208)224-172(291)117(51-42-79-218-203(214)215)228-182(301)129(85-98(6)7)242-185(304)131(87-100(10)11)241-179(298)125(62-71-153(273)274)235-183(302)134(90-103(16)17)247-193(312)141-53-44-82-258(141)200(319)139(91-104(18)19)249-190(309)137(94-156(279)280)248-197(316)160(107(22)31-3)253-192(311)140(97-260)250-198(317)161(108(23)32-4)254-194(313)142-54-45-83-259(142)201(320)143-55-46-81-257(143)150(268)96-220-166(285)119-59-68-149(267)223-119)195(314)237-126(63-72-154(275)276)178(297)227-114(48-35-39-76-206)169(288)232-122(58-67-146(211)264)175(294)234-124(61-70-152(271)272)177(296)226-115(49-36-40-77-207)170(289)233-123(60-69-151(269)270)176(295)225-113(47-34-38-75-205)168(287)231-121(57-66-145(210)263)174(293)230-120(56-65-144(209)262)167(286)222-110(25)164(283)221-111(26)165(284)239-135(92-147(212)265)189(308)245-136(93-148(213)266)188(307)229-118(52-43-80-219-204(216)217)173(292)240-130(86-99(8)9)184(303)243-132(88-101(12)13)186(305)244-133(89-102(14)15)187(306)246-138(95-157(281)282)191(310)256-163(112(27)261)199(318)255-162(202(321)322)109(24)33-5/h98-143,158-163,260-261H,29-97,205-208H2,1-28H3,(H2,209,262)(H2,210,263)(H2,211,264)(H2,212,265)(H2,213,266)(H,220,285)(H,221,283)(H,222,286)(H,223,267)(H,224,291)(H,225,295)(H,226,296)(H,227,297)(H,228,301)(H,229,307)(H,230,293)(H,231,287)(H,232,288)(H,233,289)(H,234,294)(H,235,302)(H,236,290)(H,237,314)(H,238,315)(H,239,284)(H,240,292)(H,241,298)(H,242,304)(H,243,303)(H,244,305)(H,245,308)(H,246,306)(H,247,312)(H,248,316)(H,249,309)(H,250,317)(H,251,299)(H,252,300)(H,253,311)(H,254,313)(H,255,318)(H,256,310)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,321,322)(H4,214,215,218)(H4,216,217,219)/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-,158-,159-,160-,161-,162-,163-/m0/s1
PubChem CID91933215
ChEMBLCHEMBL414711
IUPHARN/A
BindingDB50158998
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
182978Corticotropin-releasing factor receptor 1P35347Crhr1Mus musculus (Mouse)415
182977Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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