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BioLiP

PDB CCD ID: 398
Number of entries in BioLiP: 10
Chemical formula: C40 H41 Cl I N5 O5 S
InChI: InChI=1S/C40H41ClIN5O5S/c1-4-6-19-45(20-7-5-2)40(50)37-36(41)26(3)47(43-37)35-17-14-29(24-34(35)39(49)46-21-18-27-10-8-9-11-30(27)25-46)38(48)44-53(51,52)33-16-13-28-12-15-32(42)22-31(28)23-33/h8-17,22-24H,4-7,18-21,25H2,1-3H3,(H,44,48)
InChIKey: DKJBPPVETUSFTM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCN(CCCC)C(=O)c1c(c(n(n1)c2ccc(cc2C(=O)N3CCc4ccccc4C3)C(=O)NS(=O)(=O)c5ccc6ccc(cc6c5)I)C)Cl
CACTVS 3.385CCCCN(CCCC)C(=O)c1nn(c(C)c1Cl)c2ccc(cc2C(=O)N3CCc4ccccc4C3)C(=O)N[S](=O)(=O)c5ccc6ccc(I)cc6c5
ACDLabs 12.01Ic2cc1cc(ccc1cc2)S(=O)(=O)NC(=O)c3cc(c(cc3)n4nc(c(Cl)c4C)C(=O)N(CCCC)CCCC)C(=O)N6Cc5ccccc5CC6
Name:N,N-dibutyl-4-chloranyl-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-4-[(7-iodanylnaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methyl-pyrazole-3-carboxamide
ChEMBL: CHEMBL2031018
ZINC: ZINC000150340709
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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