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BioLiP

PDB CCD ID: 2QK
Number of entries in BioLiP: 2
Chemical formula: C29 H31 Cl N4 O2
InChI: InChI=1S/C29H31ClN4O2/c1-3-26(23-6-4-5-7-25(23)30)31-29(35)20-10-13-27-24(18-20)28(33-32-27)19-8-11-21(12-9-19)36-22-14-16-34(2)17-15-22/h4-13,18,22,26H,3,14-17H2,1-2H3,(H,31,35)(H,32,33)/t26-/m1/s1
InChIKey: XEADJJXUBNVGAN-AREMUKBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(c1ccccc1Cl)NC(=O)c2ccc3c(c2)c(n[nH]3)c4ccc(cc4)OC5CCN(CC5)C
OpenEye OEToolkits 1.7.6CC[C@H](c1ccccc1Cl)NC(=O)c2ccc3c(c2)c(n[nH]3)c4ccc(cc4)OC5CCN(CC5)C
CACTVS 3.385CC[C@@H](NC(=O)c1ccc2[nH]nc(c3ccc(OC4CCN(C)CC4)cc3)c2c1)c5ccccc5Cl
CACTVS 3.385CC[CH](NC(=O)c1ccc2[nH]nc(c3ccc(OC4CCN(C)CC4)cc3)c2c1)c5ccccc5Cl
ACDLabs 12.01Clc1ccccc1C(NC(=O)c2cc3c(cc2)nnc3c5ccc(OC4CCN(C)CC4)cc5)CC
Name:N-[(1R)-1-(2-chlorophenyl)propyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-indazole-5-carboxamide
ChEMBL: CHEMBL3422063
ZINC: ZINC000146673675
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).

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