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: A1APF
Number of entries in BioLiP: 1
Chemical formula: C37 H45 N7 O3
InChI: InChI=1S/C37H45N7O3/c1-37(2,44-17-15-43(16-18-44)19-20-45)31-13-11-28(12-14-31)27-9-7-26(8-10-27)25-47-34-6-4-5-33(34)41-36(46)32-21-29(22-39-35(32)38)30-23-40-42(3)24-30/h7-14,20-24,33-34H,4-6,15-19,25H2,1-3H3,(H2,38,39)(H,41,46)/t33-,34+/m1/s1
InChIKey: YAMLXCAIPJCCJF-NOCHOARKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)c2cnc(N)c(c2)C(=O)N[C@H]3CCC[C@@H]3OCc4ccc(cc4)c5ccc(cc5)C(C)(C)N6CCN(CC6)CC=O
OpenEye OEToolkits 2.0.7CC(C)(c1ccc(cc1)c2ccc(cc2)CO[C@H]3CCC[C@@H]3NC(=O)c4cc(cnc4N)c5cnn(c5)C)N6CCN(CC6)CC=O
CACTVS 3.385Cn1cc(cn1)c2cnc(N)c(c2)C(=O)N[CH]3CCC[CH]3OCc4ccc(cc4)c5ccc(cc5)C(C)(C)N6CCN(CC6)CC=O
OpenEye OEToolkits 2.0.7CC(C)(c1ccc(cc1)c2ccc(cc2)COC3CCCC3NC(=O)c4cc(cnc4N)c5cnn(c5)C)N6CCN(CC6)CC=O
ACDLabs 12.01Cn1cc(cn1)c1cnc(N)c(c1)C(=O)NC1CCCC1OCc1ccc(cc1)c1ccc(cc1)C(C)(C)N1CCN(CC=O)CC1
Name:(5P)-2-amino-5-(1-methyl-1H-pyrazol-4-yl)-N-{(1R,2S)-2-[(4'-{2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl}[1,1'-biphenyl]-4-yl)methoxy]cyclopentyl}pyridine-3-carboxamide
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).

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