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Ligand

NameCHEMBL2370915
Molecular formulaC170H284N44O49
IUPAC name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-2,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(3S,6R,9S,18S)-18-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,6-bis(2-amino-2-oxoethyl)-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular weight3728.4
Hydrogen bond acceptor55
Hydrogen bond donor49
XlogP-13.1
SynonymsBDBM50026961
Inchi KeySRCHBIXIBMIVSC-GBTIEAQYSA-N
Inchi IDInChI=1S/C170H284N44O49/c1-24-28-45-100(188-141(237)101(46-32-37-68-171)189-145(241)106(51-42-73-183-168(179)180)194-158(254)118(77-90(11)12)209-166(262)169(22,83-91(13)14)213-162(258)120(79-99-85-181-86-184-99)205-159(255)119(186-97(21)215)78-98-43-30-29-31-44-98)153(249)210-136(94(18)26-3)165(261)201-114(59-67-133(230)231)154(250)211-137(95(19)27-4)164(260)200-113(58-66-132(228)229)151(247)192-102(47-33-38-69-172)142(238)195-107(52-60-124(175)216)147(243)199-111(56-64-130(224)225)149(245)191-103(48-34-39-70-173)143(239)197-110(55-63-129(222)223)148(244)190-104(49-35-40-71-174)144(240)198-112(57-65-131(226)227)150(246)196-109(54-62-128(220)221)140(236)185-96(20)139(235)187-108-53-61-127(219)182-72-41-36-50-105(193-160(256)121(80-125(176)217)207-161(257)122(81-126(177)218)206-152(108)248)146(242)202-115(74-87(5)6)155(251)203-116(75-88(7)8)156(252)204-117(76-89(9)10)157(253)208-123(82-134(232)233)163(259)214-170(23,84-92(15)16)167(263)212-135(138(178)234)93(17)25-2/h29-31,43-44,85-96,100-123,135-137H,24-28,32-42,45-84,171-174H2,1-23H3,(H2,175,216)(H2,176,217)(H2,177,218)(H2,178,234)(H,181,184)(H,182,219)(H,185,236)(H,186,215)(H,187,235)(H,188,237)(H,189,241)(H,190,244)(H,191,245)(H,192,247)(H,193,256)(H,194,254)(H,195,238)(H,196,246)(H,197,239)(H,198,240)(H,199,243)(H,200,260)(H,201,261)(H,202,242)(H,203,251)(H,204,252)(H,205,255)(H,206,248)(H,207,257)(H,208,253)(H,209,262)(H,210,249)(H,211,250)(H,212,263)(H,213,258)(H,214,259)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H4,179,180,183)/t93-,94-,95-,96-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,122+,123-,135-,136-,137-,169-,170-/m0/s1
PubChem CID73345509
ChEMBLCHEMBL2370915
IUPHARN/A
BindingDB50026961
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
321169Corticotropin-releasing factor receptor 1P34998CRHR1Homo sapiens (Human)444
321168Corticotropin-releasing factor receptor 2Q13324CRHR2Homo sapiens (Human)411

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