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: 0UV
Number of entries in BioLiP: 1
Chemical formula: C33 H44 F N5 O3
InChI: InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+
InChIKey: WSTUJEXAPHIEIM-FEGDYQJNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)NC(=O)C1CCC(CC1)N2c3cc(ccc3NC2=NC(=O)c4ccc(cc4)F)CN5CCC(CC5)C(C)(C)O
CACTVS 3.370CC(C)NC(=O)[CH]1CC[CH](CC1)N2C(Nc3ccc(CN4CC[CH](CC4)C(C)(C)O)cc23)=NC(=O)c5ccc(F)cc5
CACTVS 3.370CC(C)NC(=O)[C@H]1CC[C@H](CC1)N2C(Nc3ccc(CN4CC[C@H](CC4)C(C)(C)O)cc23)=NC(=O)c5ccc(F)cc5
OpenEye OEToolkits 1.7.6CC(C)NC(=O)C1CCC(CC1)N\2c3cc(ccc3N/C2=N\C(=O)c4ccc(cc4)F)CN5CCC(CC5)C(C)(C)O
ACDLabs 12.01Fc1ccc(cc1)C(=O)\N=C3/Nc2ccc(cc2N3C4CCC(C(=O)NC(C)C)CC4)CN5CCC(CC5)C(O)(C)C
Name:4-fluoro-N-{(2E)-6-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-1-[cis-4-(propan-2-ylcarbamoyl)cyclohexyl]-1,3-dihydro-2H-benzimidazol-2-ylidene}benzamide
ChEMBL: CHEMBL2172308

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