Ligand profile

ZINC8060153

Virtual-screening candidate from ZINC.

Bound to: KP13_03933 — Pirin-like protein

Via homolog UniProt O00625 Formula C₁₉H₁₇N₃O₃
Tanimoto 0.61
Mol. weight 335.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8060153
UniProt (similar protein)
O00625
Tanimoto
0.607
Target protein
KP13_03933

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 335.36 Da
LogP (Crippen) 3.27
H-bond donors 1
H-bond acceptors 5
TPSA 73.34 Ų
Rotatable bonds 2
Aromatic rings 3 / 4
Heavy atoms 25
Fraction sp³ C 0.21
Formula C₁₉H₁₇N₃O₃

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 73.3
  • −1 ≤ LogP ≤ 5 3.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 335.4
  • LogP ≤ 5 3.27
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 73.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1nc2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2nc1C
InChI 
InChI=1S/C19H17N3O3/c1-11-12(2)21-16-9-13(3-5-15(16)20-11)19(23)22-14-4-6-17-18(10-14)25-8-7-24-17/h3-6,9-10H,7-8H2,1-2H3,(H,22,23)
InChIKey 
PFVOPCHFXRQFCR-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
FJH
Homolog
O00625

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_03933.

PDB 5

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

Ligand PDB entry

ChEMBL 10

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)