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Ligand

NameBDBM50158996
Molecular formulaC204H348N56O62S
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)-5-amino-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]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]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 weight4609.42
Hydrogen bond acceptor69
Hydrogen bond donor62
XlogP-18.5
SynonymsN/A
Inchi KeyUHFPGRVNWMYZJB-YVLOLZEYSA-N
Inchi IDInChI=1S/C204H348N56O62S/c1-29-105(20)158(252-180(299)127(64-73-155(277)278)239-196(315)159(106(21)30-2)253-181(300)128(74-84-323-28)236-171(290)116(50-37-41-78-208)225-172(291)117(51-42-79-219-203(215)216)229-182(301)129(85-98(6)7)243-185(304)132(88-101(12)13)245-184(303)131(87-100(10)11)242-179(298)123(59-68-147(212)266)237-193(312)141-53-44-82-259(141)200(319)139(91-104(18)19)250-190(309)137(94-156(279)280)249-197(316)160(107(22)31-3)254-192(311)140(97-261)251-198(317)161(108(23)32-4)255-194(313)142-54-45-83-260(142)201(320)143-55-46-81-258(143)151(270)96-221-166(285)119-60-69-150(269)224-119)195(314)238-126(63-72-154(275)276)178(297)228-114(48-35-39-76-206)169(288)233-122(58-67-146(211)265)175(294)235-125(62-71-153(273)274)177(296)227-115(49-36-40-77-207)170(289)234-124(61-70-152(271)272)176(295)226-113(47-34-38-75-205)168(287)232-121(57-66-145(210)264)174(293)231-120(56-65-144(209)263)167(286)223-110(25)164(283)222-111(26)165(284)240-135(92-148(213)267)189(308)247-136(93-149(214)268)188(307)230-118(52-43-80-220-204(217)218)173(292)241-130(86-99(8)9)183(302)244-133(89-102(14)15)186(305)246-134(90-103(16)17)187(306)248-138(95-157(281)282)191(310)257-163(112(27)262)199(318)256-162(202(321)322)109(24)33-5/h98-143,158-163,261-262H,29-97,205-208H2,1-28H3,(H2,209,263)(H2,210,264)(H2,211,265)(H2,212,266)(H2,213,267)(H2,214,268)(H,221,285)(H,222,283)(H,223,286)(H,224,269)(H,225,291)(H,226,295)(H,227,296)(H,228,297)(H,229,301)(H,230,307)(H,231,293)(H,232,287)(H,233,288)(H,234,289)(H,235,294)(H,236,290)(H,237,312)(H,238,314)(H,239,315)(H,240,284)(H,241,292)(H,242,298)(H,243,304)(H,244,302)(H,245,303)(H,246,305)(H,247,308)(H,248,306)(H,249,316)(H,250,309)(H,251,317)(H,252,299)(H,253,300)(H,254,311)(H,255,313)(H,256,318)(H,257,310)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,321,322)(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-,158-,159-,160-,161-,162-,163-/m0/s1
PubChem CID91933214
ChEMBLCHEMBL438760
IUPHARN/A
BindingDB50158996
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
336730Corticotropin-releasing factor receptor 1P35347Crhr1Mus musculus (Mouse)415
336731Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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