BioLiP

PDB

BioLiP

PDB CCD ID:

K1E

Number of entries in BioLiP:

Chemical formula:

C25 H32 N10 O2

InChI:

InChI=1S/C25H32N10O2/c1-33-16-19(15-27-33)30-24-31-21-8-5-18(9-10-26)28-22(21)23(32-24)29-17-3-6-20(7-4-17)34-11-13-35(14-12-34)25(36)37-2/h5,8,15-17,20H,3-4,6-7,9,11-14H2,1-2H3,(H2,29,30,31,32)/t17-,20-

InChIKey:

RPGMSHCJIWHISY-IRJFHVNHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3nc(Nc4cnn(C)c4)nc5ccc(CC#N)nc35
CACTVS 3.385	COC(=O)N1CCN(CC1)[C@@H]2CC[C@H](CC2)Nc3nc(Nc4cnn(C)c4)nc5ccc(CC#N)nc35
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)Nc2nc3ccc(nc3c(n2)NC4CCC(CC4)N5CCN(CC5)C(=O)OC)CC#N

Name:

methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate

ChEMBL:

CHEMBL4582624

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).