Ligand profile

ZINC43457377

Virtual-screening candidate from ZINC.

Bound to: KP13_00947 — Alpha-ketoglutarate-dependent dioxygenase alkB

Via homolog UniProt Q13686 Formula C₁₂H₁₂N₂O₃
Tanimoto 0.58
Mol. weight 232.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC43457377
UniProt (similar protein)
Q13686
Tanimoto
0.577
Target protein
KP13_00947

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 232.24 Da
LogP (Crippen) 1.64
H-bond donors 1
H-bond acceptors 4
TPSA 64.35 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.17
Formula C₁₂H₁₂N₂O₃

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 64.3
  • −1 ≤ LogP ≤ 5 1.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 232.2
  • LogP ≤ 5 1.64
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 64.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccccc1Cn1cc(C(=O)O)cn1
InChI 
InChI=1S/C12H12N2O3/c1-17-11-5-3-2-4-9(11)7-14-8-10(6-13-14)12(15)16/h2-6,8H,7H2,1H3,(H,15,16)
InChIKey 
QCSVQYLQXBJCFA-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
CHEMBL5592901
Homolog
Q13686

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_00947.

PDB 4

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

Ligand PDB entry

ChEMBL 41

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)