BioLiP Library

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●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●DeepMSA2 ●FASPR ●EM-Refiner ●GPU-I-TASSER

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BioLiP Library

PDB

BioLiP

PDB CCD ID:

VVX

Number of entries in BioLiP:

Chemical formula:

C26 H28 N6 O

InChI:

InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)

InChIKey:

MCIDWGZGWVSZMK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)N1CCN(CC1)Cc2oc(nc2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56
OpenEye OEToolkits 1.7.6	CC(C)N1CCN(CC1)Cc2cnc(o2)c3cc(cc4c3cn[nH]4)c5cccc6c5cc[nH]6

Name:

6-(1H-Indol-4-yl)-4-(5-{[4-(1-methylethyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)-1H-indazole

ChEMBL:

CHEMBL2216859

DrugBank:

DB16253

ZINC:

ZINC000095564436

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)(download the PDF file).
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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