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BioLiP

PDB CCD ID: 4RB
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.341CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 1.5.0CCC(CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(=O)O
CACTVS 3.341CC[CH](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(O)=O
ACDLabs 10.04O=C(O)c3ccc(c1cnc2ccc(nn12)NC(CC)CO)cc3
OpenEye OEToolkits 1.5.0CC[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, Peter L 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).

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