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Ligand

NameCHEMBL430078
Molecular formulaC213H348N56O61S
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)-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-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)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-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
Molecular weight4701.52
Hydrogen bond acceptor68
Hydrogen bond donor60
XlogP-16.1
SynonymsN/A
Inchi KeyABWZVLPTCNMRIE-HAEKRENFSA-N
Inchi IDInChI=1S/C213H348N56O61S/c1-27-111(18)167(261-188(306)136(70-78-164(285)286)247-205(323)168(112(19)28-2)262-189(307)137(79-89-331-26)245-180(298)126(57-40-44-83-217)234-181(299)127(58-45-84-227-212(223)224)238-190(308)138(90-105(6)7)250-193(311)141(93-108(12)13)253-196(314)144(97-120-102-229-122-53-36-35-52-121(120)122)254-195(313)143(96-119-50-33-32-34-51-119)257-202(320)151-60-47-87-268(151)209(327)149(95-110(16)17)259-199(317)147(100-165(287)288)258-206(324)169(113(20)29-3)263-201(319)150(104-270)260-207(325)170(114(21)30-4)264-203(321)152-61-48-88-269(152)210(328)153-62-49-86-267(153)160(278)103-230-175(293)129-66-74-159(277)233-129)204(322)246-135(69-77-163(283)284)187(305)237-124(55-38-42-81-215)178(296)242-132(65-73-156(220)274)184(302)244-134(68-76-162(281)282)186(304)236-125(56-39-43-82-216)179(297)243-133(67-75-161(279)280)185(303)235-123(54-37-41-80-214)177(295)241-131(64-72-155(219)273)183(301)240-130(63-71-154(218)272)176(294)232-116(23)173(291)231-117(24)174(292)248-145(98-157(221)275)198(316)255-146(99-158(222)276)197(315)239-128(59-46-85-228-213(225)226)182(300)249-139(91-106(8)9)191(309)251-140(92-107(10)11)192(310)252-142(94-109(14)15)194(312)256-148(101-166(289)290)200(318)266-172(118(25)271)208(326)265-171(211(329)330)115(22)31-5/h32-36,50-53,102,105-118,123-153,167-172,229,270-271H,27-31,37-49,54-101,103-104,214-217H2,1-26H3,(H2,218,272)(H2,219,273)(H2,220,274)(H2,221,275)(H2,222,276)(H,230,293)(H,231,291)(H,232,294)(H,233,277)(H,234,299)(H,235,303)(H,236,304)(H,237,305)(H,238,308)(H,239,315)(H,240,301)(H,241,295)(H,242,296)(H,243,297)(H,244,302)(H,245,298)(H,246,322)(H,247,323)(H,248,292)(H,249,300)(H,250,311)(H,251,309)(H,252,310)(H,253,314)(H,254,313)(H,255,316)(H,256,312)(H,257,320)(H,258,324)(H,259,317)(H,260,325)(H,261,306)(H,262,307)(H,263,319)(H,264,321)(H,265,326)(H,266,318)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,329,330)(H4,223,224,227)(H4,225,226,228)/t111-,112-,113-,114-,115-,116-,117-,118+,123-,124-,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-,167-,168-,169-,170-,171-,172-/m0/s1
PubChem CID44388668
ChEMBLCHEMBL430078
IUPHARN/A
BindingDB50159000
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
1269Corticotropin-releasing factor receptor 1P35347Crhr1Mus musculus (Mouse)415
1270Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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