Ligand profile

ZINC1772617172

Virtual-screening candidate from ZINC.

Bound to: Q8NG11

Via homolog UniProt P08962 Formula C₂₃H₂₅N₉O
Tanimoto 1.00
Mol. weight 443.52 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1772617172
UniProt (similar protein)
P08962
Tanimoto
1.000
Target protein
Q8NG11

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 443.52 Da
LogP (Crippen) 2.03
H-bond donors 2
H-bond acceptors 10
TPSA 109.73 Ų
Rotatable bonds 5
Aromatic rings 4 / 6
Heavy atoms 33
Fraction sp³ C 0.30
Formula C₂₃H₂₅N₉O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 109.7
  • −1 ≤ LogP ≤ 5 2.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 443.5
  • LogP ≤ 5 2.03
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 10
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 109.7
PAINS Alert

Matches PAINS filter: anil_di_alk_A(478). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1
InChI 
InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)
InChIKey 
XCIGZBVOUQVIPI-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ domain
Query
R6D
Homolog
P08962

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to Q8NG11.

PDB 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 20

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)