Details of the Drug

General Information of Drug (ID: DMMJ4I5)

• Drug Name: Bbs-Arg-(D-Pip)-Gly-(EQKLISEEDL)-Gly-Hir
• Synonyms: CHEMBL414125; Bbs-Arg-(D-Pip)-Gly-(EQKLISEEDL)-Gly-Hir

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 3188.5
  Logarithm of the Partition Coefficient (xlogp); -5.8
  Rotatable Bond Count (rotbonds); 106
  Hydrogen Bond Donor Count (hbonddonor); 40
  Hydrogen Bond Acceptor Count (hbondacc); 53
• Chemical Identifiers:
  Formula: C142H215N31O50S
  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)-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidine-2-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylhexanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]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[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]4CCCCN4C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C5=CC=C(C=C5)C(C)(C)C
  InChI: InChI=1S/C142H215N31O50S/c1-14-75(9)64-96(165-129(209)95(63-74(7)8)163-119(199)82(27-19-21-57-143)153-121(201)84(39-48-104(144)176)154-120(200)83(41-50-108(180)181)151-106(178)70-150-136(216)102-29-20-22-59-172(102)138(218)91(28-23-58-148-141(146)147)171-224(222,223)81-37-33-79(34-38-81)142(11,12)13)130(210)169-101(71-174)135(215)159-86(43-52-110(184)185)123(203)155-88(45-54-112(188)189)126(206)168-100(68-116(196)197)134(214)162-93(61-72(3)4)118(198)149-69-107(179)152-99(67-115(194)195)133(213)167-97(65-77-25-17-16-18-26-77)131(211)158-85(42-51-109(182)183)122(202)157-90(47-56-114(192)193)127(207)170-117(76(10)15-2)139(219)173-60-24-30-103(173)137(217)160-89(46-55-113(190)191)124(204)156-87(44-53-111(186)187)125(205)166-98(66-78-31-35-80(175)36-32-78)132(212)164-94(62-73(5)6)128(208)161-92(140(220)221)40-49-105(145)177/h16-18,25-26,31-38,72-76,82-103,117,171,174-175H,14-15,19-24,27-30,39-71,143H2,1-13H3,(H2,144,176)(H2,145,177)(H,149,198)(H,150,216)(H,151,178)(H,152,179)(H,153,201)(H,154,200)(H,155,203)(H,156,204)(H,157,202)(H,158,211)(H,159,215)(H,160,217)(H,161,208)(H,162,214)(H,163,199)(H,164,212)(H,165,209)(H,166,205)(H,167,213)(H,168,206)(H,169,210)(H,170,207)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,192,193)(H,194,195)(H,196,197)(H,220,221)(H4,146,147,148)/t75-,76-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103-,117-/m0/s1
  InChIKey: GEUGFPVPSWNWIJ-JOTHITJKSA-N
• Cross-matching ID:
  PubChem CID: 44405684
  TTD ID: D0T5WR

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.