Home Research COVID-19 Services Publications People Teaching Job Opening News Forum --> -->
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

PDB CCD ID: QK5
Number of entries in BioLiP: 2
Chemical formula: C27 H24 N6 S
InChI: InChI=1S/C27H24N6S/c1-18-25(21-8-4-12-29-26(21)33(18)15-11-28)20-7-5-14-32(17-20)27-30-13-10-22(31-27)24-16-19-6-2-3-9-23(19)34-24/h2-4,6,8-10,12-13,16,20H,5,7,14-15,17H2,1H3/t20-/m0/s1
InChIKey: OZRJTNXVIRAQAD-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#CCn2c1ncccc1c(c2C)C6CCCN(c3nccc(n3)c5sc4ccccc4c5)C6
CACTVS 3.370Cc1n(CC#N)c2ncccc2c1[CH]3CCCN(C3)c4nccc(n4)c5sc6ccccc6c5
OpenEye OEToolkits 1.7.0Cc1c(c2cccnc2n1CC#N)[C@H]3CCCN(C3)c4nccc(n4)c5cc6ccccc6s5
CACTVS 3.370Cc1n(CC#N)c2ncccc2c1[C@H]3CCCN(C3)c4nccc(n4)c5sc6ccccc6c5
OpenEye OEToolkits 1.7.0Cc1c(c2cccnc2n1CC#N)C3CCCN(C3)c4nccc(n4)c5cc6ccccc6s5
Name:(3-{(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl}-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)acetonitrile
ZINC: ZINC000066166995
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

    • yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218