Ligand profile

ZINC17429362

Virtual-screening candidate from ZINC.

Bound to: KP13_02393 — 6-carboxy-5,6,7,8-tetrahydropterin synthase

Via homolog UniProt C6KTB6 Formula C₈H₉N₅O₂
Tanimoto 0.53
Mol. weight 207.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC17429362
UniProt (similar protein)
C6KTB6
Tanimoto
0.533
Target protein
KP13_02393

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 207.19 Da
LogP (Crippen) -1.17
H-bond donors 3
H-bond acceptors 6
TPSA 117.78 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.25
Formula C₈H₉N₅O₂

Drug-likeness

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

Permeability proxy Check

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 117.8
  • −1 ≤ LogP ≤ 5 -1.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 207.2
  • LogP ≤ 5 -1.17
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 117.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2ncc(CCO)nc2c(=O)[nH]1
InChI 
InChI=1S/C8H9N5O2/c9-8-12-6-5(7(15)13-8)11-4(1-2-14)3-10-6/h3,14H,1-2H2,(H3,9,10,12,13,15)
InChIKey 
FPBNIRGZAWYZRN-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
BIO
Homolog
C6KTB6

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_02393.

PDB 3

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

Ligand PDB entry

ZINC 33

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)