Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
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 ●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: 7KR
Number of entries in BioLiP: 1
Chemical formula: C31 H31 N5 O4 S
InChI: InChI=1S/C31H31N5O4S/c1-36-18-22-17-23(7-11-27(22)41(39,40)25-8-9-25)34-28(37)12-5-19-3-2-4-21(15-19)29(31(36)38)35-24-6-10-26-20(16-24)13-14-33-30(26)32/h2-4,6-7,10-11,13-17,25,29,35H,5,8-9,12,18H2,1H3,(H2,32,33)(H,34,37)/t29-/m1/s1
InChIKey: LGIRRDHRFMYVGC-GDLZYMKVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1Cc2cc(ccc2S(=O)(=O)C3CC3)NC(=O)CCc4cccc(c4)[C@H](C1=O)Nc5ccc6c(c5)ccnc6N
ACDLabs 12.01c53NC(CCc6cc(C(Nc2cc1ccnc(c1cc2)N)C(N(C)Cc(c(cc3)S(C4CC4)(=O)=O)c5)=O)ccc6)=O
OpenEye OEToolkits 2.0.6CN1Cc2cc(ccc2S(=O)(=O)C3CC3)NC(=O)CCc4cccc(c4)C(C1=O)Nc5ccc6c(c5)ccnc6N
CACTVS 3.385CN1Cc2cc(NC(=O)CCc3cccc(c3)[C@@H](Nc4ccc5c(N)nccc5c4)C1=O)ccc2[S](=O)(=O)C6CC6
CACTVS 3.385CN1Cc2cc(NC(=O)CCc3cccc(c3)[CH](Nc4ccc5c(N)nccc5c4)C1=O)ccc2[S](=O)(=O)C6CC6
Name:(11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
ChEMBL: CHEMBL3905354
ZINC: ZINC000221479152
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)(download the PDF file).
  • 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).

    • zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417