BioLiP

PDB

BioLiP

PDB CCD ID:

NKF

Number of entries in BioLiP:

Chemical formula:

C22 H24 N6 O

InChI:

InChI=1S/C22H24N6O/c1-14-17(12-23)5-4-6-18(14)15(2)25-22-19-11-21(28-7-9-29-10-8-28)24-13-20(19)16(3)26-27-22/h4-6,11,13,15H,7-10H2,1-3H3,(H,25,27)/t15-/m1/s1

InChIKey:

ILPWEAHQRAWJIU-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](Nc1nnc(C)c2cnc(cc12)N3CCOCC3)c4cccc(C#N)c4C
ACDLabs 12.01	N#Cc1cccc(c1C)C(C)Nc1nnc(C)c2cnc(cc12)N1CCOCC1
OpenEye OEToolkits 2.0.7	Cc1c(cccc1C(C)Nc2c3cc(ncc3c(nn2)C)N4CCOCC4)C#N
CACTVS 3.385	C[C@@H](Nc1nnc(C)c2cnc(cc12)N3CCOCC3)c4cccc(C#N)c4C
OpenEye OEToolkits 2.0.7	Cc1c(cccc1[C@@H](C)Nc2c3cc(ncc3c(nn2)C)N4CCOCC4)C#N

Name:

2-methyl-3-[(1R)-1-{[4-methyl-7-(morpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino}ethyl]benzonitrile

ChEMBL:

CHEMBL5192659

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).