BioLiP

PDB

BioLiP

PDB CCD ID:

86C

Number of entries in BioLiP:

Chemical formula:

C21 H17 Cl F N5 O2 S

InChI:

InChI=1S/C21H17ClFN5O2S/c1-11-17(27-19-15(22)3-2-4-16(19)23)5-12-7-24-28(20(12)25-11)14-6-18(31-10-14)21(29)26-13-8-30-9-13/h2-7,10,13,27H,8-9H2,1H3,(H,26,29)

InChIKey:

KDMADGZAPDHVHE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(cc2cnn(c2n1)c3cc(sc3)C(=O)NC4COC4)Nc5c(cccc5Cl)F
ACDLabs 12.01	Fc1cccc(Cl)c1Nc1cc2cnn(c3cc(sc3)C(=O)NC3COC3)c2nc1C
CACTVS 3.385	Cc1nc2n(ncc2cc1Nc3c(F)cccc3Cl)c4csc(c4)C(=O)NC5COC5

Name:

4-[5-(2-chloro-6-fluoroanilino)-6-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide

ChEMBL:

CHEMBL4845770

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).