Ligand profile

ZINC12959084

Virtual-screening candidate from ZINC.

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

Via homolog UniProt B1MDI3 Formula C₇H₅BrN₂S
Tanimoto 1.00
Mol. weight 229.10 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12959084
UniProt (similar protein)
B1MDI3
Tanimoto
1.000
Target protein
KP13_02423

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 229.10 Da
LogP (Crippen) 2.64
H-bond donors 1
H-bond acceptors 3
TPSA 38.91 Ų
Rotatable bonds 0
Aromatic rings 2 / 2
Heavy atoms 11
Fraction sp³ C 0.00
Formula C₇H₅BrN₂S

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 38.9
  • −1 ≤ LogP ≤ 5 2.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 229.1
  • LogP ≤ 5 2.64
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 38.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2cc(Br)ccc2s1
InChI 
InChI=1S/C7H5BrN2S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)
InChIKey 
ZPUJTWBWSOOMRP-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
JA8
Homolog
B1MDI3

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)