Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

You can:

Ligand

NameCHEMBL429069
Molecular formulaC209H347N57O62S
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]-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 weight4682.47
Hydrogen bond acceptor69
Hydrogen bond donor61
XlogP-18.8
SynonymsN/A
Inchi KeyALCVKEPOROAOGQ-RBXIRDSDSA-N
Inchi IDInChI=1S/C209H347N57O62S/c1-27-107(18)163(258-185(305)132(66-75-160(283)284)245-201(321)164(108(19)28-2)259-186(306)133(76-86-329-26)242-176(296)121(52-37-41-80-213)231-177(297)122(53-42-81-224-208(220)221)235-187(307)134(87-101(6)7)248-190(310)137(90-104(12)13)251-192(312)139(93-115-98-226-117-48-33-32-47-116(115)117)252-184(304)128(61-70-152(217)272)243-198(318)146-55-44-84-265(146)205(325)144(92-106(16)17)256-195(315)142(96-161(285)286)255-202(322)165(109(20)29-3)260-197(317)145(100-267)257-203(323)166(110(21)30-4)261-199(319)147-56-45-85-266(147)206(326)148-57-46-83-264(148)156(276)99-227-171(291)124-62-71-155(275)230-124)200(320)244-131(65-74-159(281)282)183(303)234-119(50-35-39-78-211)174(294)239-127(60-69-151(216)271)180(300)241-130(64-73-158(279)280)182(302)233-120(51-36-40-79-212)175(295)240-129(63-72-157(277)278)181(301)232-118(49-34-38-77-210)173(293)238-126(59-68-150(215)270)179(299)237-125(58-67-149(214)269)172(292)229-112(23)169(289)228-113(24)170(290)246-140(94-153(218)273)194(314)253-141(95-154(219)274)193(313)236-123(54-43-82-225-209(222)223)178(298)247-135(88-102(8)9)188(308)249-136(89-103(10)11)189(309)250-138(91-105(14)15)191(311)254-143(97-162(287)288)196(316)263-168(114(25)268)204(324)262-167(207(327)328)111(22)31-5/h32-33,47-48,98,101-114,118-148,163-168,226,267-268H,27-31,34-46,49-97,99-100,210-213H2,1-26H3,(H2,214,269)(H2,215,270)(H2,216,271)(H2,217,272)(H2,218,273)(H2,219,274)(H,227,291)(H,228,289)(H,229,292)(H,230,275)(H,231,297)(H,232,301)(H,233,302)(H,234,303)(H,235,307)(H,236,313)(H,237,299)(H,238,293)(H,239,294)(H,240,295)(H,241,300)(H,242,296)(H,243,318)(H,244,320)(H,245,321)(H,246,290)(H,247,298)(H,248,310)(H,249,308)(H,250,309)(H,251,312)(H,252,304)(H,253,314)(H,254,311)(H,255,322)(H,256,315)(H,257,323)(H,258,305)(H,259,306)(H,260,317)(H,261,319)(H,262,324)(H,263,316)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,327,328)(H4,220,221,224)(H4,222,223,225)/t107-,108-,109-,110-,111-,112-,113-,114+,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-,146-,147-,148-,163-,164-,165-,166-,167-,168-/m0/s1
PubChem CID44388646
ChEMBLCHEMBL429069
IUPHARN/A
BindingDB50158951
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

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
8146Corticotropin-releasing factor receptor 1P35347Crhr1Mus musculus (Mouse)415
8145Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417