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:

6E2

Number of entries in BioLiP:

Chemical formula:

C23 H28 N8 O4

InChI:

InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)

InChIKey:

PZBCKZWLPGJMAO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1c(OCCCN2CCOCC2)ccc3C4=NCCN4C(=Nc13)NC(=O)c5cnc(N)nc5
OpenEye OEToolkits 2.0.5	COc1c(ccc2c1N=C(N3C2=NCC3)NC(=O)c4cnc(nc4)N)OCCCN5CCOCC5

Name:

2-azanyl-~{N}-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]pyrimidine-5-carboxamide

ChEMBL:

CHEMBL3218576

DrugBank:

DB12483

ZINC:

ZINC000068247389

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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