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

●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 Library

PDB

BioLiP

PDB CCD ID:

6TM

Number of entries in BioLiP:

Chemical formula:

C32 H37 Cl2 N7 O

InChI:

InChI=1S/C32H37Cl2N7O/c33-27-9-8-23(20-28(27)34)10-15-40-16-18-41(19-17-40)30-7-2-1-6-24(30)29-21-25(26-22-36-38-31(26)37-29)32(42)35-11-5-14-39-12-3-4-13-39/h1-2,6-9,20-22H,3-5,10-19H2,(H,35,42)(H,36,37,38)

InChIKey:

UYKVPOQVUKTFDL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	c1ccc(c(c1)c2cc(c3c[nH]nc3n2)C(=O)NCCCN4CCCC4)N5CCN(CC5)CCc6ccc(c(c6)Cl)Cl
CACTVS 3.385	Clc1ccc(CCN2CCN(CC2)c3ccccc3c4cc(C(=O)NCCCN5CCCC5)c6c[nH]nc6n4)cc1Cl

Name:

6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide;
AZ931

ChEMBL:

CHEMBL4791796

ZINC:

ZINC000584905215

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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