Ligand profile

ZINC169754047

Virtual-screening candidate from ZINC.

Bound to: KP13_02423 — tRNA (guanine-N(1)-)-methyltransferase

Via homolog UniProt Q02RL6 Formula C₂₂H₂₀FN₅O
Tanimoto 0.75
Mol. weight 389.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC169754047
UniProt (similar protein)
Q02RL6
Tanimoto
0.750
Target protein
KP13_02423

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 389.43 Da
LogP (Crippen) 3.71
H-bond donors 3
H-bond acceptors 3
TPSA 76.81 Ų
Rotatable bonds 4
Aromatic rings 4 / 5
Heavy atoms 29
Fraction sp³ C 0.18
Formula C₂₂H₂₀FN₅O

Drug-likeness

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

Permeability proxy High

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 76.8
  • −1 ≤ LogP ≤ 5 3.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 389.4
  • LogP ≤ 5 3.71
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 76.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(N[C@@H]1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1cc2ccccc2[nH]1
InChI 
InChI=1S/C22H20FN5O/c23-16-7-5-14(6-8-16)19-12-21(27-26-19)28-10-9-17(13-28)24-22(29)20-11-15-3-1-2-4-18(15)25-20/h1-8,11-12,17,25H,9-10,13H2,(H,24,29)(H,26,27)/t17-/m1/s1
InChIKey 
SVDXGIUQPDLMCI-QGZVFWFLSA-N

Provenance

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

Method
LigQ nearest_k
Query
9WO
Homolog
Q02RL6

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_02423.

PDB 89

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

Ligand PDB entry

ChEMBL 38

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)