Details of the Drug

General Information of Drug (ID: DM8TH4B)

Drug Name

Bbs-Arg-(D-Pip)-Gly-(SPH(pY)EKVS)-Gly-Hir

Indication

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

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

2997.1

Logarithm of the Partition Coefficient (xlogp)

-6.8

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C132H191N30O46PS
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-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]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)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)OP(=O)(O)O)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]7CCCCN7C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C8=CC=C(C=C8)C(C)(C)C
InChI: InChI=1S/C132H191N30O46PS/c1-10-71(6)109(129(200)162-56-20-27-98(162)124(195)149-84(44-50-105(175)176)113(184)145-83(43-49-104(173)174)114(185)152-91(59-73-28-34-77(165)35-29-73)120(191)151-88(57-69(2)3)117(188)150-87(130(201)202)40-46-99(134)166)158-116(187)85(45-51-106(177)178)146-112(183)82(42-48-103(171)172)148-118(189)89(58-72-21-12-11-13-22-72)154-122(193)93(62-107(179)180)142-100(167)64-139-110(181)94(66-163)156-126(197)108(70(4)5)157-115(186)80(23-14-16-52-133)144-111(182)81(41-47-102(169)170)147-119(190)90(60-74-30-36-78(37-31-74)208-209(203,204)205)153-121(192)92(61-76-63-137-68-141-76)155-125(196)97-26-19-55-161(97)128(199)95(67-164)143-101(168)65-140-123(194)96-25-15-17-54-160(96)127(198)86(24-18-53-138-131(135)136)159-210(206,207)79-38-32-75(33-39-79)132(7,8)9/h11-13,21-22,28-39,63,68-71,80-98,108-109,159,163-165H,10,14-20,23-27,40-62,64-67,133H2,1-9H3,(H2,134,166)(H,137,141)(H,139,181)(H,140,194)(H,142,167)(H,143,168)(H,144,182)(H,145,184)(H,146,183)(H,147,190)(H,148,189)(H,149,195)(H,150,188)(H,151,191)(H,152,185)(H,153,192)(H,154,193)(H,155,196)(H,156,197)(H,157,186)(H,158,187)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,201,202)(H4,135,136,138)(H2,203,204,205)/t71-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,108-,109-/m0/s1
InChIKey: RUWSMOQBPSRIJB-OZHMLDCXSA-N

Cross-matching ID

PubChem CID: 91936664
TTD ID: D0KQ1K

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.