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 ●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: 1RQ
Number of entries in BioLiP: 1
Chemical formula: C30 H28 N6 O2
InChI: InChI=1S/C30H28N6O2/c37-24-11-12-25-26(17-24)36(28(33-25)22-10-7-19-4-1-2-5-21(19)16-22)27-13-14-31-30(34-27)32-23-6-3-15-35(18-23)29(38)20-8-9-20/h1-2,4-5,7,10-14,16-17,20,23,37H,3,6,8-9,15,18H2,(H,31,32,34)/t23-/m1/s1
InChIKey: GQWKCVUFYCHSLR-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2cc(ccc2c1)c3nc4ccc(cc4n3c5ccnc(n5)N[C@@H]6CCCN(C6)C(=O)C7CC7)O
OpenEye OEToolkits 1.7.6c1ccc2cc(ccc2c1)c3nc4ccc(cc4n3c5ccnc(n5)NC6CCCN(C6)C(=O)C7CC7)O
ACDLabs 12.01O=C(N6CCCC(Nc5nc(n3c4cc(O)ccc4nc3c2cc1ccccc1cc2)ccn5)C6)C7CC7
CACTVS 3.370Oc1ccc2nc(n(c3ccnc(N[CH]4CCCN(C4)C(=O)C5CC5)n3)c2c1)c6ccc7ccccc7c6
CACTVS 3.370Oc1ccc2nc(n(c3ccnc(N[C@@H]4CCCN(C4)C(=O)C5CC5)n3)c2c1)c6ccc7ccccc7c6
Name:cyclopropyl[(3R)-3-({4-[6-hydroxy-2-(naphthalen-2-yl)-1H-benzimidazol-1-yl]pyrimidin-2-yl}amino)piperidin-1-yl]methanone
ChEMBL: CHEMBL2334705
ZINC: ZINC000095587066
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