Details of the Drug

General Information of Drug (ID: DMLK5I0)

• Drug Name: Bbs-Arg-(D-Pip)-Gly-S-(GS)7-Gly-Hir
• Synonyms: Bbs-Arg-(D-Pip)-Gly-S-(GS)7-Gly-Hir; CHEMBL427951

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 3085.1
  Logarithm of the Partition Coefficient (xlogp); -15.7
  Rotatable Bond Count (rotbonds); 98
  Hydrogen Bond Donor Count (hbonddonor); 46
  Hydrogen Bond Acceptor Count (hbondacc); 55
• Chemical Identifiers:
  Formula: C128H190N34O53S
  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-[[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-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)C4CCCCN4C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C5=CC=C(C=C5)C(C)(C)C
  InChI: InChI=1S/C128H190N34O53S/c1-8-64(4)105(125(211)162-41-15-20-89(162)123(209)154-72(32-37-102(186)187)115(201)151-71(31-36-101(184)185)116(202)157-78(44-66-21-25-68(171)26-22-66)120(206)156-76(42-63(2)3)118(204)155-75(126(212)213)29-34-90(129)172)159-117(203)73(33-38-103(188)189)152-114(200)70(30-35-100(182)183)153-119(205)77(43-65-16-10-9-11-17-65)158-121(207)79(45-104(190)191)142-91(173)46-133-106(192)80(55-163)143-92(174)47-134-107(193)81(56-164)144-93(175)48-135-108(194)82(57-165)145-94(176)49-136-109(195)83(58-166)146-95(177)50-137-110(196)84(59-167)147-96(178)51-138-111(197)85(60-168)148-97(179)52-139-112(198)86(61-169)149-98(180)53-140-113(199)87(62-170)150-99(181)54-141-122(208)88-19-12-13-40-161(88)124(210)74(18-14-39-132-127(130)131)160-216(214,215)69-27-23-67(24-28-69)128(5,6)7/h9-11,16-17,21-28,63-64,70-89,105,160,163-171H,8,12-15,18-20,29-62H2,1-7H3,(H2,129,172)(H,133,192)(H,134,193)(H,135,194)(H,136,195)(H,137,196)(H,138,197)(H,139,198)(H,140,199)(H,141,208)(H,142,173)(H,143,174)(H,144,175)(H,145,176)(H,146,177)(H,147,178)(H,148,179)(H,149,180)(H,150,181)(H,151,201)(H,152,200)(H,153,205)(H,154,209)(H,155,204)(H,156,206)(H,157,202)(H,158,207)(H,159,203)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,212,213)(H4,130,131,132)/t64-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88?,89-,105-/m0/s1
  InChIKey: WEYFLOFTQVOIIG-JSWHDTCYSA-N
• Cross-matching ID:
  PubChem CID: 44405786
  TTD ID: D04VYT

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]

References

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