Ligand profile

ZINC142664839

Virtual-screening candidate from ZINC.

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

Via homolog UniProt C6KTB6 Formula C₇H₆ClN₅O
Tanimoto 0.51
Mol. weight 211.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC142664839
UniProt (similar protein)
C6KTB6
Tanimoto
0.511
Target protein
KP13_02393

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 211.61 Da
LogP (Crippen) 0.03
H-bond donors 2
H-bond acceptors 5
TPSA 97.55 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 14
Fraction sp³ C 0.14
Formula C₇H₆ClN₅O

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 97.5
  • −1 ≤ LogP ≤ 5 0.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 211.6
  • LogP ≤ 5 0.03
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 97.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2ncc(CCl)nc2c(=O)[nH]1
InChI 
InChI=1S/C7H6ClN5O/c8-1-3-2-10-5-4(11-3)6(14)13-7(9)12-5/h2H,1H2,(H3,9,10,12,13,14)
InChIKey 
ZLTBATTVDKFEDZ-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)