Bioactive Compound Details

BioIDbio548
NameCIRCULIN C
ChEMBL IDCHEMBL525248
Molecular FormulaC131H206N36O39S6
Molecular Weight3101.7
Molecular Weight (Monoisotopic)3099.3567
TypeProtein
Max Phase--
Target IDTar11
Target NameProto-oncogene c-RAF (c-RAF)
SynonymsCirculin C
SmilesCC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CO)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@@H]5CCCN5C(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]5CCCN5C1=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N4)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC3=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N2
InchiInChI=1S/C131H206N36O39S6/c1-15-65(10)100-127(203)165-103(69(14)172)128(204)153-83(55-171)116(192)161-97(62(4)5)124(200)141-68(13)104(180)138-49-94(176)143-85-57-208-207-56-84-106(182)140-50-93(175)142-76(39-40-96(178)179)109(185)151-81(53-169)114(190)155-88-60-211-209-58-86(154-115(191)82(54-170)152-117(85)193)118(194)146-73(30-21-23-41-132)108(184)150-80(52-168)113(189)145-74(31-22-24-42-133)110(186)160-99(64(8)9)126(202)158-87(59-210-212-61-89(121(197)163-100)157-123(199)91-34-27-45-167(91)130(206)102(67(12)17-3)164-112(188)78(46-70-28-19-18-20-29-70)149-125(201)98(63(6)7)162-120(88)196)119(195)147-77(47-71-35-37-72(173)38-36-71)111(187)144-75(32-25-43-137-131(135)136)107(183)148-79(48-92(134)174)105(181)139-51-95(177)159-101(66(11)16-2)129(205)166-44-26-33-90(166)122(198)156-84/h18-20,28-29,35-38,62-69,73-91,97-103,168-173H,15-17,21-27,30-34,39-61,132-133H2,1-14H3,(H2,134,174)(H,138,180)(H,139,181)(H,140,182)(H,141,200)(H,142,175)(H,143,176)(H,144,187)(H,145,189)(H,146,194)(H,147,195)(H,148,183)(H,149,201)(H,150,184)(H,151,185)(H,152,193)(H,153,204)(H,154,191)(H,155,190)(H,156,198)(H,157,199)(H,158,202)(H,159,177)(H,160,186)(H,161,192)(H,162,196)(H,163,197)(H,164,188)(H,165,203)(H,178,179)(H4,135,136,137)/t65-,66-,67+,68-,69+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-,101-,102-,103-/m0/s1
Inchi KeyKNNKLNZUUUBNAO-KERYQHGTSA-N
Molecular SpeciesNone
Targets1.0
Bioactivities15.0
Np Likeness ScoreNone
Records Key['Circulin C', 'Circulin C', 'circulin C', 'Circulin C']
Records Name['Circulin C', 'Circulin C', 'circulin C', 'Circulin C']
Withdrawn FlagFalse
Orphan-1

Molecular Structure

2D Molecular Structure