BioLiP

PDB

BioLiP

PDB CCD ID:

O44

Number of entries in BioLiP:

Chemical formula:

C25 H27 F N8 O3 S

InChI:

InChI=1S/C25H27FN8O3S/c1-2-9-27-24(35)21-15-22(29-23-14-20(31-32-23)18-5-6-18)30-25(28-21)34-12-10-33(11-13-34)16-17-3-7-19(8-4-17)38(26,36)37/h1,3-4,7-8,14-15,18H,5-6,9-13,16H2,(H,27,35)(H2,28,29,30,31,32)

InChIKey:

ZBSPMOBILDLOCV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(c1ccc(cc1)CN2CCN(CC2)c3nc(C(NCC#C)=O)cc(n3)Nc4cc(nn4)C5CC5)F
OpenEye OEToolkits 2.0.6	C#CCNC(=O)c1cc(nc(n1)N2CCN(CC2)Cc3ccc(cc3)S(=O)(=O)F)Nc4cc(n[nH]4)C5CC5
CACTVS 3.385	F[S](=O)(=O)c1ccc(CN2CCN(CC2)c3nc(Nc4[nH]nc(c4)C5CC5)cc(n3)C(=O)NCC#C)cc1

Name:

4-[(4-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-6-[(prop-2-yn-1-yl)carbamoyl]pyrimidin-2-yl}piperazin-1-yl)methyl]benzene-1-sulfonyl fluoride

ChEMBL:

CHEMBL4855850

ZINC:

ZINC000584905647

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).