General Information of Drug (ID: DMQVRHG)

Drug Name
Bbs-Arg-(D-Pip)-Gly-(SPHYEKVS)-Gly-Hir
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 2917.2
Logarithm of the Partition Coefficient (xlogp) -5.5
Rotatable Bond Count (rotbonds) 89
Hydrogen Bond Donor Count (hbonddonor) 36
Hydrogen Bond Acceptor Count (hbondacc) 47
Chemical Identifiers
Formula
C132H190N30O43S
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-hydroxyphenyl)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)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/C132H190N30O43S/c1-10-71(6)109(129(201)162-56-20-27-98(162)124(196)149-84(44-50-105(176)177)113(185)145-83(43-49-104(174)175)114(186)152-91(60-74-30-36-78(166)37-31-74)120(192)151-88(57-69(2)3)117(189)150-87(130(202)203)40-46-99(134)167)158-116(188)85(45-51-106(178)179)146-112(184)82(42-48-103(172)173)148-118(190)89(58-72-21-12-11-13-22-72)154-122(194)93(62-107(180)181)142-100(168)64-139-110(182)94(66-163)156-126(198)108(70(4)5)157-115(187)80(23-14-16-52-133)144-111(183)81(41-47-102(170)171)147-119(191)90(59-73-28-34-77(165)35-29-73)153-121(193)92(61-76-63-137-68-141-76)155-125(197)97-26-19-55-161(97)128(200)95(67-164)143-101(169)65-140-123(195)96-25-15-17-54-160(96)127(199)86(24-18-53-138-131(135)136)159-206(204,205)79-38-32-75(33-39-79)132(7,8)9/h11-13,21-22,28-39,63,68-71,80-98,108-109,159,163-166H,10,14-20,23-27,40-62,64-67,133H2,1-9H3,(H2,134,167)(H,137,141)(H,139,182)(H,140,195)(H,142,168)(H,143,169)(H,144,183)(H,145,185)(H,146,184)(H,147,191)(H,148,190)(H,149,196)(H,150,189)(H,151,192)(H,152,186)(H,153,193)(H,154,194)(H,155,197)(H,156,198)(H,157,187)(H,158,188)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,202,203)(H4,135,136,138)/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
GRDGGKZCNFVXJO-OZHMLDCXSA-N
Cross-matching ID
PubChem CID
91936665
TTD ID
D0P0LG

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]
Molecular Interaction Atlas (MIA) 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.