Details of the Drug

General Information of Drug (ID: DMEL2GK)

Drug Name

Bbs-Arg-(D-Pip)-Gly-S-(GS)3-Gly-Hir

Synonyms

CHEMBL414341; Bbs-Arg-(D-Pip)-Gly-S-(GS)3-Gly-Hir

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

2508.6

Logarithm of the Partition Coefficient (xlogp)

-7.8

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C108H158N26O41S
IUPAC Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]4CCCCN4C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C5=CC=C(C=C5)C(C)(C)C
InChI: InChI=1S/C108H158N26O41S/c1-8-56(4)89(105(171)134-41-15-20-77(134)103(169)126-64(32-37-86(150)151)95(161)123-63(31-36-85(148)149)96(162)129-70(44-58-21-25-60(139)26-22-58)100(166)128-68(42-55(2)3)98(164)127-67(106(172)173)29-34-78(109)140)131-97(163)65(33-38-87(152)153)124-94(160)62(30-35-84(146)147)125-99(165)69(43-57-16-10-9-11-17-57)130-101(167)71(45-88(154)155)118-79(141)46-113-90(156)72(51-135)119-80(142)47-114-91(157)73(52-136)120-81(143)48-115-92(158)74(53-137)121-82(144)49-116-93(159)75(54-138)122-83(145)50-117-102(168)76-19-12-13-40-133(76)104(170)66(18-14-39-112-107(110)111)132-176(174,175)61-27-23-59(24-28-61)108(5,6)7/h9-11,16-17,21-28,55-56,62-77,89,132,135-139H,8,12-15,18-20,29-54H2,1-7H3,(H2,109,140)(H,113,156)(H,114,157)(H,115,158)(H,116,159)(H,117,168)(H,118,141)(H,119,142)(H,120,143)(H,121,144)(H,122,145)(H,123,161)(H,124,160)(H,125,165)(H,126,169)(H,127,164)(H,128,166)(H,129,162)(H,130,167)(H,131,163)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,172,173)(H4,110,111,112)/t56-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77-,89-/m0/s1
InChIKey: QVAVWYLBNALTPM-TVNHPFTQSA-N

Cross-matching ID

PubChem CID: 44405865
TTD ID: D01ARY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Coagulation factor IIa (F2)	TT6L509	THRB_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Transforming bivalent ligands into retractable enzyme inhibitors through polypeptide-protein interactions. Bioorg Med Chem Lett. 2005 Dec 1;15(23):5120-3.