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BioLiP

PDB CCD ID: 35R
Number of entries in BioLiP: 8
Chemical formula: C19 H23 N7 O2
InChI: InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4ccc(CN5CCOCC5)cc4n3
OpenEye OEToolkits 1.7.6c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)NC(=O)NC5CC5
ACDLabs 12.01O=C(NC1CC1)Nc2cnnc2c3nc4cc(ccc4n3)CN5CCOCC5
Name:1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea
ChEMBL: CHEMBL495727
DrugBank: DB05169
ZINC: ZINC000038995988
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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