BioLiP

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●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●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 ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

PDB

BioLiP

PDB CCD ID:

4DL

Number of entries in BioLiP:

Chemical formula:

C20 H19 N7 O3 S

InChI:

InChI=1S/C20H19N7O3S/c28-9-8-27(17-3-1-2-16-15(17)12-22-26-16)19-6-7-21-20(25-19)24-14-5-4-13-11-23-31(29,30)18(13)10-14/h1-7,10,12,23,28H,8-9,11H2,(H,22,26)(H,21,24,25)

InChIKey:

FJNNGDRUSXSMAJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCCN(c1ccnc(Nc2ccc3CN[S](=O)(=O)c3c2)n1)c4cccc5[nH]ncc45
ACDLabs 12.01	OCCN(c1nc(ncc1)Nc2cc3c(cc2)CNS3(=O)=O)c4cccc5nncc45
OpenEye OEToolkits 1.9.2	c1cc2c(cn[nH]2)c(c1)N(CCO)c3ccnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5

Name:

2-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]ethanol

ZINC:

ZINC000139756333

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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