Ligand profile

ZINC31785198

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q13686 Formula C₁₈H₁₃N₃O
Tanimoto 0.56
Mol. weight 287.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC31785198
UniProt (similar protein)
Q13686
Tanimoto
0.560
Target protein
KP13_00947

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 287.32 Da
LogP (Crippen) 3.59
H-bond donors 0
H-bond acceptors 4
TPSA 58.80 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.06
Formula C₁₈H₁₃N₃O

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 58.8
  • −1 ≤ LogP ≤ 5 3.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 287.3
  • LogP ≤ 5 3.59
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 58.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#Cc1ccccc1COc1cnc(-c2ccccc2)nc1
InChI 
InChI=1S/C18H13N3O/c19-10-15-8-4-5-9-16(15)13-22-17-11-20-18(21-12-17)14-6-2-1-3-7-14/h1-9,11-12H,13H2
InChIKey 
IOJNLMAPJLAHHY-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
CHEMBL5595585
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)