Details of the Drug

General Information of Drug (ID: DMXECFJ)

Drug Name

Bbs-Arg-(D-Pip)-Gly-S-(GS)11-Gly-Hir

Synonyms

Bbs-Arg-(D-Pip)-Gly-S-(GS)11-Gly-Hir; CHEMBL438400

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)

3661.7

Logarithm of the Partition Coefficient (xlogp)

-23.5

Rotatable Bond Count (rotbonds)

118

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C148H222N42O65S
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-[[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-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)C4CCCCN4C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C5=CC=C(C=C5)C(C)(C)C
InChI: InChI=1S/C148H222N42O65S/c1-8-72(4)121(145(251)190-41-15-20-101(190)143(249)182-80(32-37-118(222)223)135(241)179-79(31-36-117(220)221)136(242)185-86(44-74-21-25-76(203)26-22-74)140(246)184-84(42-71(2)3)138(244)183-83(146(252)253)29-34-102(149)204)187-137(243)81(33-38-119(224)225)180-134(240)78(30-35-116(218)219)181-139(245)85(43-73-16-10-9-11-17-73)186-141(247)87(45-120(226)227)166-103(205)46-153-122(228)88(59-191)167-104(206)47-154-123(229)89(60-192)168-105(207)48-155-124(230)90(61-193)169-106(208)49-156-125(231)91(62-194)170-107(209)50-157-126(232)92(63-195)171-108(210)51-158-127(233)93(64-196)172-109(211)52-159-128(234)94(65-197)173-110(212)53-160-129(235)95(66-198)174-111(213)54-161-130(236)96(67-199)175-112(214)55-162-131(237)97(68-200)176-113(215)56-163-132(238)98(69-201)177-114(216)57-164-133(239)99(70-202)178-115(217)58-165-142(248)100-19-12-13-40-189(100)144(250)82(18-14-39-152-147(150)151)188-256(254,255)77-27-23-75(24-28-77)148(5,6)7/h9-11,16-17,21-28,71-72,78-101,121,188,191-203H,8,12-15,18-20,29-70H2,1-7H3,(H2,149,204)(H,153,228)(H,154,229)(H,155,230)(H,156,231)(H,157,232)(H,158,233)(H,159,234)(H,160,235)(H,161,236)(H,162,237)(H,163,238)(H,164,239)(H,165,248)(H,166,205)(H,167,206)(H,168,207)(H,169,208)(H,170,209)(H,171,210)(H,172,211)(H,173,212)(H,174,213)(H,175,214)(H,176,215)(H,177,216)(H,178,217)(H,179,241)(H,180,240)(H,181,245)(H,182,249)(H,183,244)(H,184,246)(H,185,242)(H,186,247)(H,187,243)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,252,253)(H4,150,151,152)/t72-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100?,101-,121-/m0/s1
InChIKey: CZTBIQRSYJGOBZ-NBINKJFGSA-N

Cross-matching ID

PubChem CID: 44405788
TTD ID: D07BJZ

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.