Details of the Drug

General Information of Drug (ID: DM5N6YE)

Drug Name

Bbs-Arg-(D-Pip)-Gly-S-(GS)13-Gly-Hir

Synonyms

Bbs-Arg-(D-Pip)-Gly-S-(GS)13-Gly-Hir; CHEMBL415370

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)

3949.9

Logarithm of the Partition Coefficient (xlogp)

-27.4

Rotatable Bond Count (rotbonds)

128

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C158H238N46O71S
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-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[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-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]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](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](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](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)C4CCCCN4C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C5=CC=C(C=C5)C(C)(C)C
InChI: InChI=1S/C158H238N46O71S/c1-8-76(4)129(155(271)204-41-15-20-107(204)153(269)196-84(32-37-126(240)241)145(261)193-83(31-36-125(238)239)146(262)199-90(44-78-21-25-80(219)26-22-78)150(266)198-88(42-75(2)3)148(264)197-87(156(272)273)29-34-108(159)220)201-147(263)85(33-38-127(242)243)194-144(260)82(30-35-124(236)237)195-149(265)89(43-77-16-10-9-11-17-77)200-151(267)91(45-128(244)245)178-109(221)46-163-130(246)92(61-205)179-110(222)47-164-131(247)93(62-206)180-111(223)48-165-132(248)94(63-207)181-112(224)49-166-133(249)95(64-208)182-113(225)50-167-134(250)96(65-209)183-114(226)51-168-135(251)97(66-210)184-115(227)52-169-136(252)98(67-211)185-116(228)53-170-137(253)99(68-212)186-117(229)54-171-138(254)100(69-213)187-118(230)55-172-139(255)101(70-214)188-119(231)56-173-140(256)102(71-215)189-120(232)57-174-141(257)103(72-216)190-121(233)58-175-142(258)104(73-217)191-122(234)59-176-143(259)105(74-218)192-123(235)60-177-152(268)106-19-12-13-40-203(106)154(270)86(18-14-39-162-157(160)161)202-276(274,275)81-27-23-79(24-28-81)158(5,6)7/h9-11,16-17,21-28,75-76,82-107,129,202,205-219H,8,12-15,18-20,29-74H2,1-7H3,(H2,159,220)(H,163,246)(H,164,247)(H,165,248)(H,166,249)(H,167,250)(H,168,251)(H,169,252)(H,170,253)(H,171,254)(H,172,255)(H,173,256)(H,174,257)(H,175,258)(H,176,259)(H,177,268)(H,178,221)(H,179,222)(H,180,223)(H,181,224)(H,182,225)(H,183,226)(H,184,227)(H,185,228)(H,186,229)(H,187,230)(H,188,231)(H,189,232)(H,190,233)(H,191,234)(H,192,235)(H,193,261)(H,194,260)(H,195,265)(H,196,269)(H,197,264)(H,198,266)(H,199,262)(H,200,267)(H,201,263)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,272,273)(H4,160,161,162)/t76-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106?,107-,129-/m0/s1
InChIKey: UZMGIFBITDOUBH-GDGQYZPBSA-N

Cross-matching ID

PubChem CID: 44405789
TTD ID: D09HFC

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.