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: 1B1
Number of entries in BioLiP: 1
Chemical formula: C21 H20 N4
InChI: InChI=1S/C21H20N4/c1-3-5-15-10-17(13-23-12-15)16-6-4-7-19(11-16)21(18-8-9-18)24-14(2)20(22)25-21/h4,6-7,10-13,18H,8-9H2,1-2H3,(H2,22,25)/t21-/m1/s1
InChIKey: TWHSRVVFCICXII-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC#Cc1cc(cnc1)c2cccc(c2)C3(N=C(C(=N3)N)C)C4CC4
OpenEye OEToolkits 1.9.2CC#Cc1cc(cnc1)c2cccc(c2)[C@@]3(N=C(C(=N3)N)C)C4CC4
CACTVS 3.385CC#Cc1cncc(c1)c2cccc(c2)[C]3(N=C(C)C(=N3)N)C4CC4
ACDLabs 12.01N1=C(C(=NC1(c3cccc(c2cc(C#CC)cnc2)c3)C4CC4)N)C
CACTVS 3.385CC#Cc1cncc(c1)c2cccc(c2)[C@@]3(N=C(C)C(=N3)N)C4CC4
Name:(2R)-2-cyclopropyl-5-methyl-2-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-2H-imidazol-4-amine
ZINC: ZINC000095580344
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