Details of the Drug

General Information of Drug (ID: DMLZ5R6)

Drug Name

Bbs-Arg-(D-Pip)-Gly-S-(GS)9-Gly-Hir

Synonyms

Bbs-Arg-(D-Pip)-Gly-S-(GS)9-Gly-Hir; CHEMBL441004

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)

3373.4

Logarithm of the Partition Coefficient (xlogp)

-19.6

Rotatable Bond Count (rotbonds)

108

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C138H206N38O59S
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-[[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-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)C4CCCCN4C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C5=CC=C(C=C5)C(C)(C)C
InChI: InChI=1S/C138H206N38O59S/c1-8-68(4)113(135(231)176-41-15-20-95(176)133(229)168-76(32-37-110(204)205)125(221)165-75(31-36-109(202)203)126(222)171-82(44-70-21-25-72(187)26-22-70)130(226)170-80(42-67(2)3)128(224)169-79(136(232)233)29-34-96(139)188)173-127(223)77(33-38-111(206)207)166-124(220)74(30-35-108(200)201)167-129(225)81(43-69-16-10-9-11-17-69)172-131(227)83(45-112(208)209)154-97(189)46-143-114(210)84(57-177)155-98(190)47-144-115(211)85(58-178)156-99(191)48-145-116(212)86(59-179)157-100(192)49-146-117(213)87(60-180)158-101(193)50-147-118(214)88(61-181)159-102(194)51-148-119(215)89(62-182)160-103(195)52-149-120(216)90(63-183)161-104(196)53-150-121(217)91(64-184)162-105(197)54-151-122(218)92(65-185)163-106(198)55-152-123(219)93(66-186)164-107(199)56-153-132(228)94-19-12-13-40-175(94)134(230)78(18-14-39-142-137(140)141)174-236(234,235)73-27-23-71(24-28-73)138(5,6)7/h9-11,16-17,21-28,67-68,74-95,113,174,177-187H,8,12-15,18-20,29-66H2,1-7H3,(H2,139,188)(H,143,210)(H,144,211)(H,145,212)(H,146,213)(H,147,214)(H,148,215)(H,149,216)(H,150,217)(H,151,218)(H,152,219)(H,153,228)(H,154,189)(H,155,190)(H,156,191)(H,157,192)(H,158,193)(H,159,194)(H,160,195)(H,161,196)(H,162,197)(H,163,198)(H,164,199)(H,165,221)(H,166,220)(H,167,225)(H,168,229)(H,169,224)(H,170,226)(H,171,222)(H,172,227)(H,173,223)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,232,233)(H4,140,141,142)/t68-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94?,95-,113-/m0/s1
InChIKey: UFWRMLMUWLGVGM-PIMIKREUSA-N

Cross-matching ID

PubChem CID: 44405787
TTD ID: D0WF2C

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.