BioLiP

PDB

BioLiP

PDB CCD ID:

4RB

Number of entries in BioLiP:

Chemical formula:

C17 H18 N4 O3

InChI:

InChI=1S/C17H18N4O3/c1-2-13(10-22)19-15-7-8-16-18-9-14(21(16)20-15)11-3-5-12(6-4-11)17(23)24/h3-9,13,22H,2,10H2,1H3,(H,19,20)(H,23,24)/t13-/m1/s1

InChIKey:

KKZYGUVAFJCULH-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 1.5.0	CCC(CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(=O)O
CACTVS 3.341	CC[CH](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(O)=O
ACDLabs 10.04	O=C(O)c3ccc(c1cnc2ccc(nn12)NC(CC)CO)cc3
OpenEye OEToolkits 1.5.0	CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(=O)O

Name:

4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid

DrugBank:

DB07125

ZINC:

ZINC000033943568

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).