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Ligand

NameBDBM50383002
Molecular formulaC142H225N47O36
IUPAC name(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
Molecular weight3166.66
Hydrogen bond acceptor43
Hydrogen bond donor47
XlogP-10.6
SynonymsN/A
Inchi KeyDKOCVCGXDRCNQD-MKHRAEQFSA-N
Inchi IDInChI=1S/C142H225N47O36/c1-15-74(9)110(132(220)176-90(41-28-54-159-140(150)151)119(207)168-77(12)114(202)185-109(73(7)8)131(219)187-111(75(10)16-2)133(221)180-97(60-81-34-21-18-22-35-81)126(214)188-112(79(14)193)134(222)183-101(70-192)128(216)172-88(39-26-52-157-138(146)147)116(204)164-64-103(195)163-65-104(196)171-100(69-191)127(215)173-91(42-29-55-160-141(152)153)122(210)181-98(136(224)225)62-83-63-162-87-38-24-23-36-85(83)87)186-125(213)96(59-80-32-19-17-20-33-80)178-123(211)93(49-50-107(199)200)174-120(208)89(40-27-53-158-139(148)149)170-105(197)66-166-118(206)99(68-190)182-124(212)94(58-71(3)4)177-121(209)92(43-30-56-161-142(154)155)175-130(218)108(72(5)6)184-106(198)67-165-117(205)95(61-82-45-47-84(194)48-46-82)179-129(217)102-44-31-57-189(102)135(223)78(13)169-113(201)76(11)167-115(203)86(143)37-25-51-156-137(144)145/h17-24,32-36,38,45-48,63,71-79,86,88-102,108-112,162,190-194H,15-16,25-31,37,39-44,49-62,64-70,143H2,1-14H3,(H,163,195)(H,164,204)(H,165,205)(H,166,206)(H,167,203)(H,168,207)(H,169,201)(H,170,197)(H,171,196)(H,172,216)(H,173,215)(H,174,208)(H,175,218)(H,176,220)(H,177,209)(H,178,211)(H,179,217)(H,180,221)(H,181,210)(H,182,212)(H,183,222)(H,184,198)(H,185,202)(H,186,213)(H,187,219)(H,188,214)(H,199,200)(H,224,225)(H4,144,145,156)(H4,146,147,157)(H4,148,149,158)(H4,150,151,159)(H4,152,153,160)(H4,154,155,161)/t74-,75-,76-,77-,78-,79+,86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,108-,109-,110-,111-,112-/m0/s1
PubChem CID91929859
ChEMBLCHEMBL2030699
IUPHARN/A
BindingDB50383002
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
62486Relaxin-3 receptor 1Q9NSD7RXFP3Homo sapiens (Human)469

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