Ligand profile

ZINC5807320

Virtual-screening candidate from ZINC.

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

Via homolog UniProt C6KTB6 Formula C₁₀H₁₂N₄O₄S
Tanimoto 0.52
Mol. weight 284.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5807320
UniProt (similar protein)
C6KTB6
Tanimoto
0.520
Target protein
KP13_02393

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 284.30 Da
LogP (Crippen) -1.18
H-bond donors 4
H-bond acceptors 8
TPSA 132.22 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.40
Formula C₁₀H₁₂N₄O₄S

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 132.2
  • −1 ≤ LogP ≤ 5 -1.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 284.3
  • LogP ≤ 5 -1.18
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 132.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSc1nc2ncc([C@H](O)[C@@H](O)CO)nc2c(=O)[nH]1
InChI 
InChI=1S/C10H12N4O4S/c1-19-10-13-8-6(9(18)14-10)12-4(2-11-8)7(17)5(16)3-15/h2,5,7,15-17H,3H2,1H3,(H,11,13,14,18)/t5-,7-/m0/s1
InChIKey 
YMFRSBUBUSEASS-FSPLSTOPSA-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)