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: 303
Number of entries in BioLiP: 1
Chemical formula: C24 H26 N4 O
InChI: InChI=1S/C24H26N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14,22,27H,9-10H2,1-2H3,(H3,25,26)(H,28,29)/t22-/m0/s1
InChIKey: DARQQJKHXPXSRO-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C1c2cc(ccc2CCN1)NC(=O)c3ccc4cc(ccc4c3)C(=N)N
ACDLabs 10.04O=C(c2cc1ccc(C(=[N@H])N)cc1cc2)Nc3ccc4c(c3)C(NCC4)C(C)C
CACTVS 3.341CC(C)[CH]1NCCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(N)=N)cc12
CACTVS 3.341CC(C)[C@@H]1NCCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(N)=N)cc12
OpenEye OEToolkits 1.5.0CC(C)[C@H]1c2cc(ccc2CCN1)NC(=O)c3ccc4cc(ccc4c3)C(=N)N
Name:6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-1,2,3,4-TETRAHYDROISOQUINOLIN-7-YL)-2-NAPHTHAMIDE;
6-[N-(1-ISOPROPYL-1,2,3,4-TETRAHYDRO-7-ISOQUINOLINYL)CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE
DrugBank: DB02705
ZINC: ZINC000026974275
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