Ligand profile

ZINC3129995

Virtual-screening candidate from ZINC.

Bound to: KP13_03252 — putative transporter protein

Via homolog UniProt Q9KNE0 Formula C₂₀H₁₄O₈S₂
Tanimoto 0.63
Mol. weight 446.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3129995
UniProt (similar protein)
Q9KNE0
Tanimoto
0.632
Target protein
KP13_03252

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 446.46 Da
LogP (Crippen) 2.75
H-bond donors 2
H-bond acceptors 6
TPSA 142.88 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 30
Fraction sp³ C 0.00
Formula C₂₀H₁₄O₈S₂

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 142.9
  • −1 ≤ LogP ≤ 5 2.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 446.5
  • LogP ≤ 5 2.75
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 142.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)O)cc3)cc2)cc1
InChI 
InChI=1S/C20H14O8S2/c21-19(22)13-1-5-15(6-2-13)29(25,26)17-9-11-18(12-10-17)30(27,28)16-7-3-14(4-8-16)20(23)24/h1-12H,(H,21,22)(H,23,24)
InChIKey 
YHPUOYIGPPMSRM-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
UB7
Homolog
Q9KNE0

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_03252.

PDB 6

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

Ligand PDB entry

ChEMBL 1

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)