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Ligand

NameCHEMBL2373995
Molecular formulaC210H340N62O67S2
IUPAC name(3S,5S)-3-[[(2R)-2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]amino]-5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxoheptanedioic acid
Molecular weight4869.52
Hydrogen bond acceptor76
Hydrogen bond donor67
XlogP-18.9
SynonymsN/A
Inchi KeyYIHRBRJTFIGRRV-FJGLSHCJSA-N
Inchi IDInChI=1S/C210H340N62O67S2/c1-26-103(17)162(200(333)249-124(58-64-155(288)289)181(314)258-138(86-148(215)278)193(326)244-122(56-62-153(284)285)178(311)239-116(44-35-69-228-206(219)220)175(308)243-121(55-61-152(282)283)179(312)242-120(54-60-146(213)276)172(305)234-107(21)169(302)232-94-151(281)236-130(77-97(5)6)185(318)259-140(88-150(217)280)192(325)241-117(45-36-70-229-207(221)222)174(307)238-115(43-33-34-68-211)176(309)255-135(83-111-50-52-113(275)53-51-111)189(322)252-133(80-100(11)12)188(321)260-141(91-159(296)297)195(328)245-125(59-65-156(290)291)183(316)265-161(102(15)16)168(218)301)266-182(315)119(47-38-72-231-209(225)226)237-170(303)108(22)235-173(306)126(66-75-340-24)246-180(313)123(57-63-154(286)287)248-201(334)163(104(18)27-2)267-184(317)127(67-76-341-25)247-194(327)139(87-149(216)279)257-177(310)118(46-37-71-230-208(223)224)240-186(319)131(78-98(7)8)251-187(320)132(79-99(9)10)253-191(324)137(84-112-93-227-96-233-112)256-190(323)136(82-110-41-31-30-32-42-110)261-204(337)166(109(23)274)270-197(330)134(81-101(13)14)254-196(329)142(92-160(298)299)262-202(335)164(105(19)28-3)268-198(331)143(95-273)263-203(336)165(106(20)29-4)269-199(332)144-48-39-73-271(144)205(338)145-49-40-74-272(145)210(339)264-129(90-158(294)295)167(300)128(89-157(292)293)250-171(304)114(212)85-147(214)277/h30-32,41-42,50-53,93,96-109,114-145,161-166,273-275H,26-29,33-40,43-49,54-92,94-95,211-212H2,1-25H3,(H2,213,276)(H2,214,277)(H2,215,278)(H2,216,279)(H2,217,280)(H2,218,301)(H,227,233)(H,232,302)(H,234,305)(H,235,306)(H,236,281)(H,237,303)(H,238,307)(H,239,311)(H,240,319)(H,241,325)(H,242,312)(H,243,308)(H,244,326)(H,245,328)(H,246,313)(H,247,327)(H,248,334)(H,249,333)(H,250,304)(H,251,320)(H,252,322)(H,253,324)(H,254,329)(H,255,309)(H,256,323)(H,257,310)(H,258,314)(H,259,318)(H,260,321)(H,261,337)(H,262,335)(H,263,336)(H,264,339)(H,265,316)(H,266,315)(H,267,317)(H,268,331)(H,269,332)(H,270,330)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H4,219,220,228)(H4,221,222,229)(H4,223,224,230)(H4,225,226,231)/t103-,104-,105-,106-,107-,108-,109+,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-,144-,145+,161-,162-,163-,164-,165-,166-/m0/s1
PubChem CID73348776
ChEMBLCHEMBL2373995
IUPHARN/A
BindingDBN/A
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
410854Corticotropin-releasing factor receptor 1P34998CRHR1Homo sapiens (Human)444
410853Corticotropin-releasing factor receptor 2Q13324CRHR2Homo sapiens (Human)411

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